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 00:04:48 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.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_5.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7784.14 COOR>REMARK E-NOE_restraints: 23.7975 COOR>REMARK E-CDIH_restraints: 3.43109 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.957583E-02 COOR>REMARK RMS-CDIH_restraints: 0.631996 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 2 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:49 created by user: COOR>ATOM 1 HA MET 1 1.438 -0.390 -2.026 1.00 0.00 COOR>ATOM 2 CB MET 1 2.482 1.432 -1.596 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:57 $ X-PLOR>!$RCSfile: waterrefine5.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.113000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.271000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.144000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.357000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.153000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.072000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1707(MAXA= 36000) NBOND= 1721(MAXB= 36000) NTHETA= 3074(MAXT= 36000) NGRP= 114(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 1770(MAXA= 36000) NBOND= 1763(MAXB= 36000) NTHETA= 3095(MAXT= 36000) NGRP= 135(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= 2418(MAXA= 36000) NBOND= 2195(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 351(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= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(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= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2112(MAXA= 36000) NBOND= 1991(MAXB= 36000) NTHETA= 3209(MAXT= 36000) NGRP= 249(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= 2760(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 3425(MAXT= 36000) NGRP= 465(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= 2199(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 278(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= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(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= 2223(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 286(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(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= 2223(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 286(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(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= 2223(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 286(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(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= 2223(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 3246(MAXT= 36000) NGRP= 286(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(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= 2529(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 388(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= 3177(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 604(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= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(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= 3294(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 643(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= 2802(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 479(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= 3450(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 695(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= 2817(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 484(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= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(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= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(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= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(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= 3048(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3521(MAXT= 36000) NGRP= 561(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= 3696(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 777(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= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(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= 3915(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 850(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= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(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= 4032(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 889(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= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(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= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(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= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 3828(MAXA= 36000) NBOND= 3135(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 821(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= 4476(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1037(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= 3984(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 873(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= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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= 4278(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3931(MAXT= 36000) NGRP= 971(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= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(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= 4314(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 983(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= 4962(MAXA= 36000) NBOND= 3891(MAXB= 36000) NTHETA= 4159(MAXT= 36000) NGRP= 1199(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= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5214(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4243(MAXT= 36000) NGRP= 1283(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= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(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= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(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= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(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= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4890(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 1175(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= 5538(MAXA= 36000) NBOND= 4275(MAXB= 36000) NTHETA= 4351(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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= 5571(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 1402(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= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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= 5571(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 1402(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= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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= 5571(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 1402(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= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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= 5571(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 1402(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= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(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 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 3 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 6 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN: 2 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4923 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 4923 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4923 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4923 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4923 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4923 SELRPN: 1677 atoms have been selected out of 4923 SELRPN: 1677 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 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 4923 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9738 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 471519 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8460.158 grad(E)=21.965 E(BOND)=629.130 E(ANGL)=145.146 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=838.583 E(ELEC)=-10919.694 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8547.748 grad(E)=21.176 E(BOND)=634.151 E(ANGL)=152.505 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=830.740 E(ELEC)=-11011.820 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8662.420 grad(E)=20.958 E(BOND)=712.496 E(ANGL)=264.290 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=807.874 E(ELEC)=-11293.757 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8815.601 grad(E)=20.393 E(BOND)=825.973 E(ANGL)=195.194 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=790.934 E(ELEC)=-11474.380 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8883.196 grad(E)=20.564 E(BOND)=1042.195 E(ANGL)=152.912 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=772.213 E(ELEC)=-11697.193 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9101.324 grad(E)=20.370 E(BOND)=1082.835 E(ANGL)=155.845 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=779.634 E(ELEC)=-11966.315 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9237.786 grad(E)=21.321 E(BOND)=1370.519 E(ANGL)=176.777 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=806.035 E(ELEC)=-12437.795 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9588.778 grad(E)=22.704 E(BOND)=1228.876 E(ANGL)=227.883 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=866.303 E(ELEC)=-12758.517 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9588.930 grad(E)=22.601 E(BOND)=1229.035 E(ANGL)=223.009 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=864.489 E(ELEC)=-12752.139 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9928.654 grad(E)=21.825 E(BOND)=1224.822 E(ANGL)=233.843 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=921.543 E(ELEC)=-13155.539 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9935.356 grad(E)=21.416 E(BOND)=1210.348 E(ANGL)=204.862 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=911.820 E(ELEC)=-13109.062 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10081.011 grad(E)=20.649 E(BOND)=987.130 E(ANGL)=185.419 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=901.322 E(ELEC)=-13001.558 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10084.481 grad(E)=20.416 E(BOND)=1008.425 E(ANGL)=173.834 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=902.444 E(ELEC)=-13015.860 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10151.066 grad(E)=20.148 E(BOND)=922.545 E(ANGL)=156.509 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=899.513 E(ELEC)=-12976.310 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10167.080 grad(E)=20.310 E(BOND)=874.540 E(ANGL)=159.314 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=897.602 E(ELEC)=-12945.214 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10216.538 grad(E)=20.474 E(BOND)=814.378 E(ANGL)=232.844 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=884.734 E(ELEC)=-12995.171 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10219.215 grad(E)=20.287 E(BOND)=823.434 E(ANGL)=209.717 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=886.902 E(ELEC)=-12985.944 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10298.308 grad(E)=20.204 E(BOND)=780.717 E(ANGL)=204.420 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=880.935 E(ELEC)=-13011.057 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10372.813 grad(E)=20.657 E(BOND)=771.041 E(ANGL)=201.364 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=875.408 E(ELEC)=-13067.304 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10568.823 grad(E)=20.693 E(BOND)=873.889 E(ANGL)=175.791 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=846.232 E(ELEC)=-13311.412 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471739 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10584.878 grad(E)=21.122 E(BOND)=941.674 E(ANGL)=191.677 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=840.596 E(ELEC)=-13405.502 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10594.376 grad(E)=21.743 E(BOND)=1329.647 E(ANGL)=239.416 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=808.785 E(ELEC)=-13818.901 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10694.941 grad(E)=20.188 E(BOND)=1096.333 E(ANGL)=160.705 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=820.295 E(ELEC)=-13618.951 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10732.458 grad(E)=20.087 E(BOND)=1041.762 E(ANGL)=157.798 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=817.704 E(ELEC)=-13596.398 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10763.004 grad(E)=20.301 E(BOND)=966.717 E(ANGL)=162.079 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=813.289 E(ELEC)=-13551.766 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10811.223 grad(E)=20.571 E(BOND)=917.480 E(ANGL)=203.055 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=820.218 E(ELEC)=-13598.652 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= -0.0001 ----------------------- | Etotal =-10816.442 grad(E)=20.283 E(BOND)=925.385 E(ANGL)=180.951 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=818.112 E(ELEC)=-13587.568 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10873.059 grad(E)=20.342 E(BOND)=907.308 E(ANGL)=198.487 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=833.089 E(ELEC)=-13658.620 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10880.045 grad(E)=20.555 E(BOND)=911.234 E(ANGL)=215.190 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=843.323 E(ELEC)=-13696.469 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10937.806 grad(E)=20.165 E(BOND)=877.408 E(ANGL)=168.326 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=855.927 E(ELEC)=-13686.144 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10937.956 grad(E)=20.139 E(BOND)=878.453 E(ANGL)=168.300 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=855.251 E(ELEC)=-13686.637 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10974.531 grad(E)=20.069 E(BOND)=882.370 E(ANGL)=163.579 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=859.620 E(ELEC)=-13726.777 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11035.698 grad(E)=20.541 E(BOND)=942.071 E(ANGL)=186.812 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=883.588 E(ELEC)=-13894.846 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11097.122 grad(E)=20.707 E(BOND)=1097.836 E(ANGL)=196.437 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=911.720 E(ELEC)=-14149.791 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11109.493 grad(E)=20.312 E(BOND)=1039.052 E(ANGL)=178.430 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=901.540 E(ELEC)=-14075.192 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11182.714 grad(E)=20.150 E(BOND)=976.431 E(ANGL)=164.031 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=912.464 E(ELEC)=-14082.318 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11203.154 grad(E)=20.450 E(BOND)=944.754 E(ANGL)=170.169 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=923.291 E(ELEC)=-14088.045 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472287 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11245.396 grad(E)=20.678 E(BOND)=956.432 E(ANGL)=207.673 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=962.266 E(ELEC)=-14218.444 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11268.064 grad(E)=20.141 E(BOND)=937.640 E(ANGL)=172.916 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=947.190 E(ELEC)=-14172.487 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11304.400 grad(E)=20.043 E(BOND)=897.702 E(ANGL)=174.210 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=948.387 E(ELEC)=-14171.377 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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 | ------------------------------------------------------------------------------- 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 4923 X-PLOR> vector do (refx=x) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 472259 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 =-11304.400 grad(E)=20.043 E(BOND)=897.702 E(ANGL)=174.210 | | E(DIHE)=740.749 E(IMPR)=78.699 E(VDW )=948.387 E(ELEC)=-14171.377 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=23.798 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11324.284 grad(E)=19.724 E(BOND)=879.905 E(ANGL)=173.533 | | E(DIHE)=740.707 E(IMPR)=78.508 E(VDW )=947.500 E(ELEC)=-14171.605 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11488.900 grad(E)=16.897 E(BOND)=733.018 E(ANGL)=168.310 | | E(DIHE)=740.330 E(IMPR)=76.838 E(VDW )=939.598 E(ELEC)=-14173.660 | | E(HARM)=0.045 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=23.449 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11940.025 grad(E)=7.003 E(BOND)=349.184 E(ANGL)=167.306 | | E(DIHE)=737.962 E(IMPR)=69.932 E(VDW )=895.702 E(ELEC)=-14185.835 | | E(HARM)=1.800 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=21.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12013.925 grad(E)=4.838 E(BOND)=300.651 E(ANGL)=161.358 | | E(DIHE)=737.209 E(IMPR)=101.913 E(VDW )=867.076 E(ELEC)=-14206.203 | | E(HARM)=2.191 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=19.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0019 ----------------------- | Etotal =-9038.199 grad(E)=47.802 E(BOND)=3333.433 E(ANGL)=446.876 | | E(DIHE)=730.510 E(IMPR)=101.717 E(VDW )=689.724 E(ELEC)=-14385.474 | | E(HARM)=27.794 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=7.304 | | 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 472308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12038.228 grad(E)=6.050 E(BOND)=314.017 E(ANGL)=161.879 | | E(DIHE)=736.651 E(IMPR)=99.790 E(VDW )=847.315 E(ELEC)=-14221.260 | | E(HARM)=2.799 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=18.411 | | 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= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12184.489 grad(E)=4.547 E(BOND)=308.946 E(ANGL)=148.336 | | E(DIHE)=735.056 E(IMPR)=84.022 E(VDW )=790.954 E(ELEC)=-14273.795 | | E(HARM)=5.018 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=14.327 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-12230.339 grad(E)=6.380 E(BOND)=356.807 E(ANGL)=152.483 | | E(DIHE)=733.538 E(IMPR)=79.207 E(VDW )=746.448 E(ELEC)=-14322.628 | | E(HARM)=8.729 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=11.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12376.471 grad(E)=6.973 E(BOND)=380.068 E(ANGL)=173.720 | | E(DIHE)=728.390 E(IMPR)=79.048 E(VDW )=664.203 E(ELEC)=-14433.700 | | E(HARM)=21.074 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=6.004 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-12386.235 grad(E)=5.397 E(BOND)=347.095 E(ANGL)=163.251 | | E(DIHE)=729.406 E(IMPR)=78.110 E(VDW )=678.491 E(ELEC)=-14411.684 | | E(HARM)=17.920 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12464.969 grad(E)=6.022 E(BOND)=354.425 E(ANGL)=181.534 | | E(DIHE)=725.780 E(IMPR)=80.360 E(VDW )=644.114 E(ELEC)=-14487.350 | | E(HARM)=28.023 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12470.136 grad(E)=4.820 E(BOND)=336.939 E(ANGL)=174.724 | | E(DIHE)=726.474 E(IMPR)=79.575 E(VDW )=650.311 E(ELEC)=-14472.401 | | E(HARM)=25.690 E(CDIH)=3.354 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12554.784 grad(E)=3.895 E(BOND)=310.582 E(ANGL)=182.948 | | E(DIHE)=724.341 E(IMPR)=80.743 E(VDW )=633.199 E(ELEC)=-14526.243 | | E(HARM)=33.301 E(CDIH)=1.808 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12569.474 grad(E)=5.023 E(BOND)=323.158 E(ANGL)=193.145 | | E(DIHE)=723.087 E(IMPR)=82.370 E(VDW )=623.880 E(ELEC)=-14559.698 | | E(HARM)=38.945 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12630.147 grad(E)=6.389 E(BOND)=351.956 E(ANGL)=197.763 | | E(DIHE)=719.744 E(IMPR)=90.875 E(VDW )=597.879 E(ELEC)=-14650.435 | | E(HARM)=56.465 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-12641.163 grad(E)=4.698 E(BOND)=321.493 E(ANGL)=192.866 | | E(DIHE)=720.633 E(IMPR)=88.082 E(VDW )=604.445 E(ELEC)=-14625.066 | | E(HARM)=50.989 E(CDIH)=1.360 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12709.615 grad(E)=4.281 E(BOND)=314.764 E(ANGL)=190.430 | | E(DIHE)=718.434 E(IMPR)=92.658 E(VDW )=590.203 E(ELEC)=-14683.748 | | E(HARM)=62.489 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12709.736 grad(E)=4.106 E(BOND)=312.605 E(ANGL)=190.214 | | E(DIHE)=718.520 E(IMPR)=92.451 E(VDW )=590.730 E(ELEC)=-14681.388 | | E(HARM)=61.981 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-12775.809 grad(E)=3.150 E(BOND)=310.626 E(ANGL)=194.162 | | E(DIHE)=716.918 E(IMPR)=97.576 E(VDW )=580.212 E(ELEC)=-14758.476 | | E(HARM)=77.316 E(CDIH)=1.549 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12780.673 grad(E)=3.992 E(BOND)=322.646 E(ANGL)=199.258 | | E(DIHE)=716.394 E(IMPR)=99.773 E(VDW )=577.227 E(ELEC)=-14785.787 | | E(HARM)=83.471 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=4.438 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12851.537 grad(E)=3.583 E(BOND)=319.948 E(ANGL)=200.436 | | E(DIHE)=714.390 E(IMPR)=106.475 E(VDW )=569.013 E(ELEC)=-14877.251 | | E(HARM)=107.813 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=5.078 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12851.820 grad(E)=3.813 E(BOND)=322.823 E(ANGL)=201.437 | | E(DIHE)=714.262 E(IMPR)=107.003 E(VDW )=568.653 E(ELEC)=-14883.396 | | E(HARM)=109.636 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12899.266 grad(E)=4.166 E(BOND)=327.905 E(ANGL)=207.198 | | E(DIHE)=712.071 E(IMPR)=108.437 E(VDW )=566.480 E(ELEC)=-14964.052 | | E(HARM)=134.381 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-12903.198 grad(E)=3.144 E(BOND)=315.664 E(ANGL)=203.917 | | E(DIHE)=712.538 E(IMPR)=108.005 E(VDW )=566.536 E(ELEC)=-14946.603 | | E(HARM)=128.625 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=5.715 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12948.806 grad(E)=2.422 E(BOND)=310.602 E(ANGL)=201.917 | | E(DIHE)=711.585 E(IMPR)=107.372 E(VDW )=567.733 E(ELEC)=-14999.708 | | E(HARM)=144.113 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=6.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-12953.884 grad(E)=3.209 E(BOND)=319.679 E(ANGL)=203.828 | | E(DIHE)=711.158 E(IMPR)=107.265 E(VDW )=568.862 E(ELEC)=-15024.257 | | E(HARM)=151.862 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=6.226 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-13003.167 grad(E)=3.455 E(BOND)=320.106 E(ANGL)=199.166 | | E(DIHE)=709.535 E(IMPR)=103.244 E(VDW )=571.827 E(ELEC)=-15089.071 | | E(HARM)=174.953 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=6.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13003.194 grad(E)=3.377 E(BOND)=319.290 E(ANGL)=199.048 | | E(DIHE)=709.571 E(IMPR)=103.315 E(VDW )=571.723 E(ELEC)=-15087.601 | | E(HARM)=174.387 E(CDIH)=0.690 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13051.451 grad(E)=3.086 E(BOND)=319.233 E(ANGL)=198.597 | | E(DIHE)=708.187 E(IMPR)=98.153 E(VDW )=573.462 E(ELEC)=-15150.608 | | E(HARM)=193.914 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13051.481 grad(E)=3.008 E(BOND)=318.441 E(ANGL)=198.317 | | E(DIHE)=708.220 E(IMPR)=98.253 E(VDW )=573.386 E(ELEC)=-15149.070 | | E(HARM)=193.397 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13086.366 grad(E)=3.223 E(BOND)=323.969 E(ANGL)=203.198 | | E(DIHE)=707.172 E(IMPR)=94.985 E(VDW )=577.459 E(ELEC)=-15212.265 | | E(HARM)=212.166 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=6.271 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13086.461 grad(E)=3.071 E(BOND)=322.337 E(ANGL)=202.657 | | E(DIHE)=707.223 E(IMPR)=95.124 E(VDW )=577.212 E(ELEC)=-15209.117 | | E(HARM)=211.177 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=6.266 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13124.745 grad(E)=2.714 E(BOND)=319.120 E(ANGL)=199.186 | | E(DIHE)=706.225 E(IMPR)=93.217 E(VDW )=584.263 E(ELEC)=-15265.978 | | E(HARM)=231.718 E(CDIH)=0.999 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13125.023 grad(E)=2.933 E(BOND)=321.294 E(ANGL)=199.387 | | E(DIHE)=706.135 E(IMPR)=93.076 E(VDW )=585.001 E(ELEC)=-15271.255 | | E(HARM)=233.742 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=6.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13167.175 grad(E)=2.632 E(BOND)=320.693 E(ANGL)=198.896 | | E(DIHE)=704.610 E(IMPR)=91.721 E(VDW )=589.905 E(ELEC)=-15335.438 | | E(HARM)=254.636 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=6.876 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13168.432 grad(E)=3.105 E(BOND)=325.880 E(ANGL)=200.250 | | E(DIHE)=704.309 E(IMPR)=91.527 E(VDW )=591.118 E(ELEC)=-15348.647 | | E(HARM)=259.228 E(CDIH)=0.938 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 472521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13198.663 grad(E)=3.768 E(BOND)=340.862 E(ANGL)=212.833 | | E(DIHE)=702.803 E(IMPR)=90.201 E(VDW )=598.819 E(ELEC)=-15442.709 | | E(HARM)=289.256 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=7.557 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13201.792 grad(E)=2.827 E(BOND)=330.079 E(ANGL)=207.856 | | E(DIHE)=703.142 E(IMPR)=90.403 E(VDW )=596.791 E(ELEC)=-15420.636 | | E(HARM)=281.862 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13233.168 grad(E)=2.322 E(BOND)=326.455 E(ANGL)=209.503 | | E(DIHE)=702.136 E(IMPR)=90.506 E(VDW )=601.586 E(ELEC)=-15473.078 | | E(HARM)=301.005 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=7.700 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13534.174 grad(E)=2.341 E(BOND)=326.455 E(ANGL)=209.503 | | E(DIHE)=702.136 E(IMPR)=90.506 E(VDW )=601.586 E(ELEC)=-15473.078 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13542.590 grad(E)=1.727 E(BOND)=321.184 E(ANGL)=208.238 | | E(DIHE)=701.986 E(IMPR)=90.544 E(VDW )=600.977 E(ELEC)=-15474.153 | | E(HARM)=0.008 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13549.962 grad(E)=2.057 E(BOND)=319.122 E(ANGL)=206.611 | | E(DIHE)=701.666 E(IMPR)=90.638 E(VDW )=599.696 E(ELEC)=-15476.475 | | E(HARM)=0.079 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13567.366 grad(E)=1.639 E(BOND)=312.050 E(ANGL)=202.268 | | E(DIHE)=701.314 E(IMPR)=90.957 E(VDW )=598.875 E(ELEC)=-15480.901 | | E(HARM)=0.255 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13571.378 grad(E)=2.353 E(BOND)=313.080 E(ANGL)=200.871 | | E(DIHE)=701.061 E(IMPR)=91.243 E(VDW )=598.345 E(ELEC)=-15484.205 | | E(HARM)=0.499 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13595.668 grad(E)=1.976 E(BOND)=308.702 E(ANGL)=199.710 | | E(DIHE)=700.364 E(IMPR)=92.187 E(VDW )=597.413 E(ELEC)=-15502.929 | | E(HARM)=1.497 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=6.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13596.154 grad(E)=2.273 E(BOND)=310.355 E(ANGL)=200.429 | | E(DIHE)=700.255 E(IMPR)=92.369 E(VDW )=597.309 E(ELEC)=-15505.979 | | E(HARM)=1.727 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=6.210 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13621.621 grad(E)=2.209 E(BOND)=312.226 E(ANGL)=206.728 | | E(DIHE)=698.914 E(IMPR)=93.859 E(VDW )=596.343 E(ELEC)=-15540.362 | | E(HARM)=3.728 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13621.998 grad(E)=2.493 E(BOND)=314.643 E(ANGL)=208.332 | | E(DIHE)=698.733 E(IMPR)=94.096 E(VDW )=596.271 E(ELEC)=-15545.088 | | E(HARM)=4.083 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13650.988 grad(E)=2.375 E(BOND)=322.576 E(ANGL)=211.810 | | E(DIHE)=697.605 E(IMPR)=95.715 E(VDW )=599.297 E(ELEC)=-15591.526 | | E(HARM)=7.527 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13651.448 grad(E)=2.690 E(BOND)=326.449 E(ANGL)=212.957 | | E(DIHE)=697.445 E(IMPR)=95.986 E(VDW )=599.810 E(ELEC)=-15598.176 | | E(HARM)=8.138 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=5.434 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13687.459 grad(E)=2.529 E(BOND)=333.031 E(ANGL)=214.919 | | E(DIHE)=696.623 E(IMPR)=98.165 E(VDW )=606.668 E(ELEC)=-15656.728 | | E(HARM)=13.933 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=5.215 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13689.212 grad(E)=3.138 E(BOND)=340.603 E(ANGL)=217.061 | | E(DIHE)=696.399 E(IMPR)=98.857 E(VDW )=608.765 E(ELEC)=-15672.930 | | E(HARM)=15.889 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13722.260 grad(E)=2.958 E(BOND)=349.062 E(ANGL)=223.593 | | E(DIHE)=694.700 E(IMPR)=101.387 E(VDW )=619.876 E(ELEC)=-15743.268 | | E(HARM)=26.689 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=5.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-13722.768 grad(E)=2.620 E(BOND)=345.052 E(ANGL)=222.164 | | E(DIHE)=694.885 E(IMPR)=101.082 E(VDW )=618.568 E(ELEC)=-15735.519 | | E(HARM)=25.334 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=5.078 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13751.257 grad(E)=2.124 E(BOND)=338.016 E(ANGL)=222.690 | | E(DIHE)=693.847 E(IMPR)=101.344 E(VDW )=625.949 E(ELEC)=-15771.652 | | E(HARM)=32.727 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13752.847 grad(E)=2.632 E(BOND)=341.034 E(ANGL)=224.113 | | E(DIHE)=693.543 E(IMPR)=101.455 E(VDW )=628.286 E(ELEC)=-15782.506 | | E(HARM)=35.193 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13783.414 grad(E)=2.846 E(BOND)=336.292 E(ANGL)=225.149 | | E(DIHE)=692.742 E(IMPR)=100.828 E(VDW )=637.590 E(ELEC)=-15828.112 | | E(HARM)=46.454 E(CDIH)=1.037 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13783.425 grad(E)=2.900 E(BOND)=336.627 E(ANGL)=225.280 | | E(DIHE)=692.727 E(IMPR)=100.820 E(VDW )=637.783 E(ELEC)=-15829.007 | | E(HARM)=46.696 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=4.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13822.083 grad(E)=2.323 E(BOND)=321.412 E(ANGL)=225.069 | | E(DIHE)=691.790 E(IMPR)=98.871 E(VDW )=648.308 E(ELEC)=-15873.252 | | E(HARM)=59.824 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13824.749 grad(E)=2.935 E(BOND)=323.254 E(ANGL)=227.444 | | E(DIHE)=691.486 E(IMPR)=98.347 E(VDW )=652.235 E(ELEC)=-15888.644 | | E(HARM)=64.903 E(CDIH)=1.718 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 472889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-13857.681 grad(E)=3.388 E(BOND)=321.122 E(ANGL)=229.617 | | E(DIHE)=690.268 E(IMPR)=95.545 E(VDW )=670.346 E(ELEC)=-15956.731 | | E(HARM)=85.933 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.636 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13859.054 grad(E)=2.801 E(BOND)=316.467 E(ANGL)=227.966 | | E(DIHE)=690.464 E(IMPR)=95.917 E(VDW )=667.146 E(ELEC)=-15945.248 | | E(HARM)=82.108 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=4.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13889.064 grad(E)=2.678 E(BOND)=326.357 E(ANGL)=222.397 | | E(DIHE)=689.980 E(IMPR)=95.013 E(VDW )=682.601 E(ELEC)=-16010.387 | | E(HARM)=98.777 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13889.094 grad(E)=2.598 E(BOND)=325.330 E(ANGL)=222.399 | | E(DIHE)=689.994 E(IMPR)=95.026 E(VDW )=682.098 E(ELEC)=-16008.348 | | E(HARM)=98.221 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=5.025 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13916.937 grad(E)=2.385 E(BOND)=337.864 E(ANGL)=215.443 | | E(DIHE)=688.874 E(IMPR)=94.986 E(VDW )=693.751 E(ELEC)=-16066.308 | | E(HARM)=112.075 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13917.228 grad(E)=2.617 E(BOND)=341.328 E(ANGL)=215.255 | | E(DIHE)=688.750 E(IMPR)=95.033 E(VDW )=695.152 E(ELEC)=-16072.973 | | E(HARM)=113.765 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=5.703 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13940.005 grad(E)=2.818 E(BOND)=358.470 E(ANGL)=213.361 | | E(DIHE)=687.295 E(IMPR)=95.994 E(VDW )=706.439 E(ELEC)=-16137.686 | | E(HARM)=128.862 E(CDIH)=0.860 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13940.796 grad(E)=2.393 E(BOND)=352.683 E(ANGL)=212.782 | | E(DIHE)=687.517 E(IMPR)=95.787 E(VDW )=704.601 E(ELEC)=-16127.615 | | E(HARM)=126.392 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=6.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13961.388 grad(E)=2.249 E(BOND)=354.647 E(ANGL)=212.470 | | E(DIHE)=686.720 E(IMPR)=96.021 E(VDW )=711.319 E(ELEC)=-16165.650 | | E(HARM)=135.600 E(CDIH)=0.833 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13961.511 grad(E)=2.405 E(BOND)=356.027 E(ANGL)=212.720 | | E(DIHE)=686.654 E(IMPR)=96.058 E(VDW )=711.913 E(ELEC)=-16168.840 | | E(HARM)=136.412 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=6.688 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13983.878 grad(E)=2.253 E(BOND)=347.535 E(ANGL)=214.900 | | E(DIHE)=685.401 E(IMPR)=96.408 E(VDW )=718.174 E(ELEC)=-16199.591 | | E(HARM)=145.411 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=7.119 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13984.057 grad(E)=2.430 E(BOND)=348.141 E(ANGL)=215.507 | | E(DIHE)=685.280 E(IMPR)=96.473 E(VDW )=718.837 E(ELEC)=-16202.612 | | E(HARM)=146.352 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=7.168 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-14003.942 grad(E)=2.432 E(BOND)=338.365 E(ANGL)=221.021 | | E(DIHE)=683.835 E(IMPR)=97.611 E(VDW )=724.382 E(ELEC)=-16233.037 | | E(HARM)=155.295 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=7.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14004.221 grad(E)=2.201 E(BOND)=337.639 E(ANGL)=220.016 | | E(DIHE)=683.984 E(IMPR)=97.454 E(VDW )=723.741 E(ELEC)=-16229.832 | | E(HARM)=154.289 E(CDIH)=0.983 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14023.043 grad(E)=1.991 E(BOND)=330.486 E(ANGL)=224.556 | | E(DIHE)=683.234 E(IMPR)=98.336 E(VDW )=726.385 E(ELEC)=-16254.030 | | E(HARM)=159.521 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=7.597 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14023.698 grad(E)=2.307 E(BOND)=331.417 E(ANGL)=226.291 | | E(DIHE)=683.073 E(IMPR)=98.586 E(VDW )=727.087 E(ELEC)=-16259.476 | | E(HARM)=160.802 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=7.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14043.937 grad(E)=2.157 E(BOND)=330.540 E(ANGL)=234.399 | | E(DIHE)=682.061 E(IMPR)=100.265 E(VDW )=727.324 E(ELEC)=-16293.162 | | E(HARM)=166.286 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14043.967 grad(E)=2.225 E(BOND)=331.040 E(ANGL)=234.881 | | E(DIHE)=682.024 E(IMPR)=100.341 E(VDW )=727.358 E(ELEC)=-16294.492 | | E(HARM)=166.526 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=7.460 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14058.979 grad(E)=2.289 E(BOND)=341.330 E(ANGL)=243.280 | | E(DIHE)=681.002 E(IMPR)=101.398 E(VDW )=725.118 E(ELEC)=-16329.909 | | E(HARM)=170.714 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=7.158 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79108 -22.75952 -4.06156 velocity [A/ps] : 0.00999 -0.01755 -0.00437 ang. mom. [amu A/ps] :-109606.46211 -35654.65077 7327.49357 kin. ener. [Kcal/mol] : 0.12559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79108 -22.75952 -4.06156 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12784.961 E(kin)=1444.732 temperature=98.452 | | Etotal =-14229.693 grad(E)=2.395 E(BOND)=341.330 E(ANGL)=243.280 | | E(DIHE)=681.002 E(IMPR)=101.398 E(VDW )=725.118 E(ELEC)=-16329.909 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11463.311 E(kin)=1308.179 temperature=89.147 | | Etotal =-12771.490 grad(E)=16.082 E(BOND)=789.844 E(ANGL)=526.699 | | E(DIHE)=674.768 E(IMPR)=128.890 E(VDW )=706.349 E(ELEC)=-16084.437 | | E(HARM)=472.315 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=10.284 | | 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)=-11955.016 E(kin)=1254.399 temperature=85.482 | | Etotal =-13209.414 grad(E)=13.311 E(BOND)=619.950 E(ANGL)=456.787 | | E(DIHE)=677.119 E(IMPR)=114.700 E(VDW )=757.932 E(ELEC)=-16215.038 | | E(HARM)=367.593 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=9.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=417.652 E(kin)=145.910 temperature=9.943 | | Etotal =337.828 grad(E)=2.259 E(BOND)=78.318 E(ANGL)=66.350 | | E(DIHE)=1.707 E(IMPR)=7.887 E(VDW )=31.412 E(ELEC)=98.716 | | E(HARM)=164.198 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.137 | | 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 474045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11638.991 E(kin)=1486.376 temperature=101.290 | | Etotal =-13125.368 grad(E)=15.331 E(BOND)=613.995 E(ANGL)=555.197 | | E(DIHE)=670.764 E(IMPR)=120.015 E(VDW )=824.130 E(ELEC)=-16369.471 | | E(HARM)=448.007 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11522.991 E(kin)=1502.814 temperature=102.411 | | Etotal =-13025.805 grad(E)=14.480 E(BOND)=653.342 E(ANGL)=524.464 | | E(DIHE)=670.918 E(IMPR)=128.740 E(VDW )=744.805 E(ELEC)=-16244.849 | | E(HARM)=484.673 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=8.955 | | 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)=57.856 E(kin)=97.986 temperature=6.677 | | Etotal =114.841 grad(E)=1.434 E(BOND)=69.319 E(ANGL)=52.124 | | E(DIHE)=2.869 E(IMPR)=2.880 E(VDW )=36.183 E(ELEC)=95.280 | | E(HARM)=25.701 E(CDIH)=0.690 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 100 steps ----------------------------- | E(kin)+E(total)=-11739.003 E(kin)=1378.607 temperature=93.946 | | Etotal =-13117.610 grad(E)=13.896 E(BOND)=636.646 E(ANGL)=490.626 | | E(DIHE)=674.018 E(IMPR)=121.720 E(VDW )=751.369 E(ELEC)=-16229.944 | | E(HARM)=426.133 E(CDIH)=2.641 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=368.173 E(kin)=175.707 temperature=11.974 | | Etotal =268.489 grad(E)=1.980 E(BOND)=75.817 E(ANGL)=68.591 | | E(DIHE)=3.897 E(IMPR)=9.194 E(VDW )=34.511 E(ELEC)=98.151 | | E(HARM)=131.292 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.238 | | 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 473892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11621.524 E(kin)=1532.162 temperature=104.410 | | Etotal =-13153.686 grad(E)=13.320 E(BOND)=603.383 E(ANGL)=464.392 | | E(DIHE)=681.193 E(IMPR)=120.481 E(VDW )=686.903 E(ELEC)=-16182.921 | | E(HARM)=462.414 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=8.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11640.358 E(kin)=1465.577 temperature=99.873 | | Etotal =-13105.935 grad(E)=14.114 E(BOND)=639.789 E(ANGL)=500.760 | | E(DIHE)=675.848 E(IMPR)=117.868 E(VDW )=756.570 E(ELEC)=-16262.184 | | E(HARM)=454.191 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.910 E(kin)=80.113 temperature=5.459 | | Etotal =77.292 grad(E)=1.198 E(BOND)=60.030 E(ANGL)=37.027 | | E(DIHE)=2.989 E(IMPR)=1.795 E(VDW )=43.327 E(ELEC)=52.409 | | E(HARM)=6.204 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=0.612 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11706.121 E(kin)=1407.597 temperature=95.922 | | Etotal =-13113.718 grad(E)=13.968 E(BOND)=637.694 E(ANGL)=494.004 | | E(DIHE)=674.628 E(IMPR)=120.436 E(VDW )=753.103 E(ELEC)=-16240.690 | | E(HARM)=435.486 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=9.112 | | 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)=304.293 E(kin)=156.212 temperature=10.645 | | Etotal =223.784 grad(E)=1.762 E(BOND)=70.961 E(ANGL)=60.135 | | E(DIHE)=3.721 E(IMPR)=7.793 E(VDW )=37.760 E(ELEC)=87.000 | | E(HARM)=108.072 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11683.466 E(kin)=1415.676 temperature=96.472 | | Etotal =-13099.143 grad(E)=14.311 E(BOND)=660.426 E(ANGL)=486.776 | | E(DIHE)=687.680 E(IMPR)=116.490 E(VDW )=760.281 E(ELEC)=-16258.159 | | E(HARM)=436.158 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11660.986 E(kin)=1476.635 temperature=100.626 | | Etotal =-13137.620 grad(E)=14.080 E(BOND)=629.285 E(ANGL)=485.491 | | E(DIHE)=686.685 E(IMPR)=124.408 E(VDW )=731.298 E(ELEC)=-16244.645 | | E(HARM)=439.348 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=7.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.089 E(kin)=60.805 temperature=4.144 | | Etotal =57.931 grad(E)=0.831 E(BOND)=49.378 E(ANGL)=24.128 | | E(DIHE)=2.115 E(IMPR)=4.086 E(VDW )=29.504 E(ELEC)=33.115 | | E(HARM)=9.044 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=0.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11694.838 E(kin)=1424.856 temperature=97.098 | | Etotal =-13119.694 grad(E)=13.996 E(BOND)=635.591 E(ANGL)=491.875 | | E(DIHE)=677.642 E(IMPR)=121.429 E(VDW )=747.651 E(ELEC)=-16241.679 | | E(HARM)=436.451 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=8.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.388 E(kin)=141.844 temperature=9.666 | | Etotal =196.228 grad(E)=1.582 E(BOND)=66.328 E(ANGL)=53.585 | | E(DIHE)=6.225 E(IMPR)=7.258 E(VDW )=37.096 E(ELEC)=77.161 | | E(HARM)=93.717 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.125 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79081 -22.75936 -4.06281 velocity [A/ps] : -0.04004 0.00438 -0.01742 ang. mom. [amu A/ps] : 19698.84922 90272.69108-183942.02034 kin. ener. [Kcal/mol] : 0.56661 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79081 -22.75936 -4.06281 velocity [A/ps] : 0.02803 0.02588 0.01593 ang. mom. [amu A/ps] : 121052.04598 25967.27078 154575.31724 kin. ener. [Kcal/mol] : 0.50272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79081 -22.75936 -4.06281 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10578.213 E(kin)=2957.088 temperature=201.513 | | Etotal =-13535.300 grad(E)=14.010 E(BOND)=660.426 E(ANGL)=486.776 | | E(DIHE)=687.680 E(IMPR)=116.490 E(VDW )=760.281 E(ELEC)=-16258.159 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=9.112 | | 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 474031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8673.321 E(kin)=2739.319 temperature=186.673 | | Etotal =-11412.640 grad(E)=23.171 E(BOND)=1244.510 E(ANGL)=868.394 | | E(DIHE)=676.047 E(IMPR)=134.704 E(VDW )=680.114 E(ELEC)=-15928.449 | | E(HARM)=896.310 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=13.174 | | 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)=-9434.580 E(kin)=2622.288 temperature=178.698 | | Etotal =-12056.868 grad(E)=20.997 E(BOND)=1044.269 E(ANGL)=755.165 | | E(DIHE)=680.234 E(IMPR)=128.582 E(VDW )=770.281 E(ELEC)=-16136.618 | | E(HARM)=686.267 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=11.657 | | 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)=610.520 E(kin)=170.949 temperature=11.649 | | Etotal =515.221 grad(E)=1.809 E(BOND)=98.101 E(ANGL)=93.148 | | E(DIHE)=2.924 E(IMPR)=6.004 E(VDW )=58.536 E(ELEC)=129.115 | | E(HARM)=298.886 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=1.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8766.259 E(kin)=2943.386 temperature=200.579 | | Etotal =-11709.646 grad(E)=23.092 E(BOND)=1092.890 E(ANGL)=937.315 | | E(DIHE)=679.321 E(IMPR)=132.655 E(VDW )=845.427 E(ELEC)=-16211.981 | | E(HARM)=802.143 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=9.554 | | 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)=-8674.474 E(kin)=2957.148 temperature=201.517 | | Etotal =-11631.622 grad(E)=22.499 E(BOND)=1138.859 E(ANGL)=856.575 | | E(DIHE)=680.674 E(IMPR)=134.805 E(VDW )=775.007 E(ELEC)=-16052.193 | | E(HARM)=819.992 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=10.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.772 E(kin)=98.332 temperature=6.701 | | Etotal =108.709 grad(E)=0.993 E(BOND)=75.531 E(ANGL)=58.636 | | E(DIHE)=1.717 E(IMPR)=2.868 E(VDW )=57.135 E(ELEC)=94.792 | | E(HARM)=22.269 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=1.917 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9054.527 E(kin)=2789.718 temperature=190.108 | | Etotal =-11844.245 grad(E)=21.748 E(BOND)=1091.564 E(ANGL)=805.870 | | E(DIHE)=680.454 E(IMPR)=131.693 E(VDW )=772.644 E(ELEC)=-16094.406 | | E(HARM)=753.130 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=11.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.881 E(kin)=217.897 temperature=14.849 | | Etotal =428.770 grad(E)=1.641 E(BOND)=99.504 E(ANGL)=92.889 | | E(DIHE)=2.408 E(IMPR)=5.641 E(VDW )=57.888 E(ELEC)=120.872 | | E(HARM)=222.228 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=1.954 | | 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 474450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8689.465 E(kin)=2941.484 temperature=200.450 | | Etotal =-11630.949 grad(E)=22.398 E(BOND)=1134.959 E(ANGL)=847.999 | | E(DIHE)=682.568 E(IMPR)=140.623 E(VDW )=762.489 E(ELEC)=-16011.979 | | E(HARM)=799.803 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8735.977 E(kin)=2921.613 temperature=199.096 | | Etotal =-11657.590 grad(E)=22.335 E(BOND)=1129.079 E(ANGL)=849.436 | | E(DIHE)=680.239 E(IMPR)=132.829 E(VDW )=783.763 E(ELEC)=-16053.924 | | E(HARM)=804.225 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=12.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.084 E(kin)=83.872 temperature=5.716 | | Etotal =86.236 grad(E)=0.943 E(BOND)=59.937 E(ANGL)=44.589 | | E(DIHE)=2.105 E(IMPR)=3.779 E(VDW )=31.761 E(ELEC)=59.488 | | E(HARM)=10.520 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8948.344 E(kin)=2833.683 temperature=193.104 | | Etotal =-11782.026 grad(E)=21.944 E(BOND)=1104.069 E(ANGL)=820.392 | | E(DIHE)=680.382 E(IMPR)=132.072 E(VDW )=776.350 E(ELEC)=-16080.912 | | E(HARM)=770.162 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=11.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=493.868 E(kin)=194.585 temperature=13.260 | | Etotal =364.395 grad(E)=1.473 E(BOND)=90.061 E(ANGL)=82.684 | | E(DIHE)=2.313 E(IMPR)=5.124 E(VDW )=50.968 E(ELEC)=106.225 | | E(HARM)=183.141 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8841.643 E(kin)=3016.433 temperature=205.557 | | Etotal =-11858.076 grad(E)=21.392 E(BOND)=1095.442 E(ANGL)=773.531 | | E(DIHE)=679.098 E(IMPR)=128.554 E(VDW )=811.947 E(ELEC)=-16094.750 | | E(HARM)=728.161 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8751.508 E(kin)=2962.156 temperature=201.859 | | Etotal =-11713.665 grad(E)=22.287 E(BOND)=1123.728 E(ANGL)=828.342 | | E(DIHE)=681.511 E(IMPR)=135.389 E(VDW )=772.648 E(ELEC)=-16045.881 | | E(HARM)=773.345 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=12.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.024 E(kin)=62.983 temperature=4.292 | | Etotal =79.487 grad(E)=0.684 E(BOND)=54.896 E(ANGL)=36.955 | | E(DIHE)=1.420 E(IMPR)=3.655 E(VDW )=21.775 E(ELEC)=44.573 | | E(HARM)=25.871 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=1.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8899.135 E(kin)=2865.801 temperature=195.292 | | Etotal =-11764.936 grad(E)=22.030 E(BOND)=1108.984 E(ANGL)=822.380 | | E(DIHE)=680.664 E(IMPR)=132.901 E(VDW )=775.425 E(ELEC)=-16072.154 | | E(HARM)=770.958 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=11.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.667 E(kin)=180.234 temperature=12.282 | | Etotal =319.442 grad(E)=1.329 E(BOND)=83.121 E(ANGL)=74.032 | | E(DIHE)=2.181 E(IMPR)=5.010 E(VDW )=45.491 E(ELEC)=95.863 | | E(HARM)=159.137 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79303 -22.75927 -4.05760 velocity [A/ps] : -0.00407 0.02211 0.00510 ang. mom. [amu A/ps] : 39816.82945 -59422.62504 -3856.47326 kin. ener. [Kcal/mol] : 0.15637 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79303 -22.75927 -4.05760 velocity [A/ps] : -0.04823 0.02208 -0.01956 ang. mom. [amu A/ps] : -2399.87560 78851.04627 6188.20094 kin. ener. [Kcal/mol] : 0.94016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79303 -22.75927 -4.05760 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8145.530 E(kin)=4440.707 temperature=302.616 | | Etotal =-12586.238 grad(E)=20.971 E(BOND)=1095.442 E(ANGL)=773.531 | | E(DIHE)=679.098 E(IMPR)=128.554 E(VDW )=811.947 E(ELEC)=-16094.750 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5728.883 E(kin)=4209.777 temperature=286.879 | | Etotal =-9938.660 grad(E)=29.438 E(BOND)=1782.616 E(ANGL)=1231.381 | | E(DIHE)=681.538 E(IMPR)=153.016 E(VDW )=702.000 E(ELEC)=-15744.150 | | E(HARM)=1239.259 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=12.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6701.636 E(kin)=4006.976 temperature=273.059 | | Etotal =-10708.612 grad(E)=26.929 E(BOND)=1512.771 E(ANGL)=1080.999 | | E(DIHE)=680.874 E(IMPR)=136.149 E(VDW )=798.045 E(ELEC)=-15914.257 | | E(HARM)=974.579 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=16.647 | | 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)=799.086 E(kin)=226.536 temperature=15.438 | | Etotal =683.111 grad(E)=1.888 E(BOND)=131.872 E(ANGL)=108.142 | | E(DIHE)=2.102 E(IMPR)=10.244 E(VDW )=50.291 E(ELEC)=118.108 | | E(HARM)=421.613 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5755.938 E(kin)=4370.879 temperature=297.857 | | Etotal =-10126.817 grad(E)=29.387 E(BOND)=1654.830 E(ANGL)=1253.342 | | E(DIHE)=683.018 E(IMPR)=142.265 E(VDW )=853.919 E(ELEC)=-15892.973 | | E(HARM)=1152.167 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=18.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5716.719 E(kin)=4411.486 temperature=300.624 | | Etotal =-10128.205 grad(E)=28.568 E(BOND)=1655.154 E(ANGL)=1203.753 | | E(DIHE)=682.223 E(IMPR)=149.249 E(VDW )=777.939 E(ELEC)=-15772.434 | | E(HARM)=1155.306 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=14.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.465 E(kin)=105.503 temperature=7.190 | | Etotal =106.179 grad(E)=0.991 E(BOND)=78.823 E(ANGL)=64.449 | | E(DIHE)=2.400 E(IMPR)=3.151 E(VDW )=58.144 E(ELEC)=78.995 | | E(HARM)=20.303 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6209.178 E(kin)=4209.231 temperature=286.842 | | Etotal =-10418.409 grad(E)=27.749 E(BOND)=1583.963 E(ANGL)=1142.376 | | E(DIHE)=681.549 E(IMPR)=142.699 E(VDW )=787.992 E(ELEC)=-15843.346 | | E(HARM)=1064.943 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=15.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=749.691 E(kin)=268.574 temperature=18.302 | | Etotal =568.485 grad(E)=1.716 E(BOND)=129.884 E(ANGL)=108.126 | | E(DIHE)=2.355 E(IMPR)=10.017 E(VDW )=55.281 E(ELEC)=122.977 | | E(HARM)=311.850 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5800.527 E(kin)=4381.953 temperature=298.612 | | Etotal =-10182.480 grad(E)=28.040 E(BOND)=1606.893 E(ANGL)=1154.265 | | E(DIHE)=681.631 E(IMPR)=150.080 E(VDW )=780.471 E(ELEC)=-15728.420 | | E(HARM)=1149.516 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=17.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5795.523 E(kin)=4408.332 temperature=300.409 | | Etotal =-10203.855 grad(E)=28.386 E(BOND)=1632.296 E(ANGL)=1176.086 | | E(DIHE)=681.122 E(IMPR)=140.021 E(VDW )=806.087 E(ELEC)=-15795.655 | | E(HARM)=1130.578 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=18.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.211 E(kin)=86.790 temperature=5.914 | | Etotal =85.100 grad(E)=0.756 E(BOND)=66.872 E(ANGL)=52.752 | | E(DIHE)=3.015 E(IMPR)=6.116 E(VDW )=24.494 E(ELEC)=39.840 | | E(HARM)=10.473 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6071.293 E(kin)=4275.598 temperature=291.364 | | Etotal =-10346.891 grad(E)=27.961 E(BOND)=1600.074 E(ANGL)=1153.613 | | E(DIHE)=681.407 E(IMPR)=141.806 E(VDW )=794.024 E(ELEC)=-15827.449 | | E(HARM)=1086.821 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=16.586 | | 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)=642.557 E(kin)=243.737 temperature=16.610 | | Etotal =477.592 grad(E)=1.498 E(BOND)=115.136 E(ANGL)=94.733 | | E(DIHE)=2.602 E(IMPR)=8.997 E(VDW )=48.064 E(ELEC)=105.436 | | E(HARM)=256.569 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5883.877 E(kin)=4523.472 temperature=308.256 | | Etotal =-10407.349 grad(E)=27.332 E(BOND)=1550.472 E(ANGL)=1096.600 | | E(DIHE)=687.721 E(IMPR)=150.258 E(VDW )=812.700 E(ELEC)=-15791.893 | | E(HARM)=1063.030 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=16.196 | | 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)=-5795.937 E(kin)=4420.044 temperature=301.208 | | Etotal =-10215.981 grad(E)=28.346 E(BOND)=1631.390 E(ANGL)=1171.953 | | E(DIHE)=685.559 E(IMPR)=154.146 E(VDW )=789.214 E(ELEC)=-15807.450 | | E(HARM)=1139.063 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=13.036 | | 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)=39.053 E(kin)=74.950 temperature=5.108 | | Etotal =90.953 grad(E)=0.673 E(BOND)=67.059 E(ANGL)=38.515 | | E(DIHE)=1.494 E(IMPR)=3.997 E(VDW )=11.309 E(ELEC)=48.715 | | E(HARM)=36.748 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6002.454 E(kin)=4311.709 temperature=293.825 | | Etotal =-10314.163 grad(E)=28.057 E(BOND)=1607.903 E(ANGL)=1158.198 | | E(DIHE)=682.445 E(IMPR)=144.891 E(VDW )=792.821 E(ELEC)=-15822.449 | | E(HARM)=1099.882 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=15.698 | | 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 200 steps ----------------------- | E(kin)+E(total)=569.436 E(kin)=223.321 temperature=15.218 | | Etotal =419.942 grad(E)=1.350 E(BOND)=106.068 E(ANGL)=84.644 | | E(DIHE)=2.978 E(IMPR)=9.657 E(VDW )=42.058 E(ELEC)=94.899 | | E(HARM)=224.098 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79136 -22.76418 -4.06220 velocity [A/ps] : 0.03573 -0.04146 0.00765 ang. mom. [amu A/ps] :-100978.37386-218533.60603 94887.10767 kin. ener. [Kcal/mol] : 0.89841 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79136 -22.76418 -4.06220 velocity [A/ps] : 0.03717 0.01554 0.01695 ang. mom. [amu A/ps] : 163345.47264 175427.45241 351419.03440 kin. ener. [Kcal/mol] : 0.56207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79136 -22.76418 -4.06220 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5698.148 E(kin)=5772.231 temperature=393.353 | | Etotal =-11470.379 grad(E)=26.821 E(BOND)=1550.472 E(ANGL)=1096.600 | | E(DIHE)=687.721 E(IMPR)=150.258 E(VDW )=812.700 E(ELEC)=-15791.893 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=16.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2731.792 E(kin)=5704.574 temperature=388.743 | | Etotal =-8436.366 grad(E)=34.080 E(BOND)=2214.538 E(ANGL)=1590.598 | | E(DIHE)=680.039 E(IMPR)=185.955 E(VDW )=669.405 E(ELEC)=-15410.605 | | E(HARM)=1602.575 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=26.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3985.208 E(kin)=5385.270 temperature=366.984 | | Etotal =-9370.478 grad(E)=32.129 E(BOND)=1979.040 E(ANGL)=1440.101 | | E(DIHE)=684.507 E(IMPR)=163.057 E(VDW )=782.419 E(ELEC)=-15669.037 | | E(HARM)=1222.636 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=19.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=973.418 E(kin)=231.624 temperature=15.784 | | Etotal =856.506 grad(E)=1.738 E(BOND)=145.983 E(ANGL)=122.152 | | E(DIHE)=3.652 E(IMPR)=10.486 E(VDW )=92.731 E(ELEC)=199.724 | | E(HARM)=534.144 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=3.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2723.602 E(kin)=5835.971 temperature=397.697 | | Etotal =-8559.573 grad(E)=34.659 E(BOND)=2162.078 E(ANGL)=1638.461 | | E(DIHE)=679.063 E(IMPR)=153.892 E(VDW )=845.370 E(ELEC)=-15505.960 | | E(HARM)=1433.128 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=27.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2694.079 E(kin)=5872.893 temperature=400.213 | | Etotal =-8566.973 grad(E)=34.030 E(BOND)=2170.334 E(ANGL)=1584.315 | | E(DIHE)=679.228 E(IMPR)=166.810 E(VDW )=768.078 E(ELEC)=-15426.027 | | E(HARM)=1460.003 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=22.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.634 E(kin)=85.914 temperature=5.855 | | Etotal =87.700 grad(E)=0.745 E(BOND)=61.605 E(ANGL)=70.389 | | E(DIHE)=3.575 E(IMPR)=11.698 E(VDW )=52.020 E(ELEC)=46.086 | | E(HARM)=51.554 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=5.418 | | 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)=-3339.644 E(kin)=5629.081 temperature=383.598 | | Etotal =-8968.725 grad(E)=33.080 E(BOND)=2074.687 E(ANGL)=1512.208 | | E(DIHE)=681.868 E(IMPR)=164.933 E(VDW )=775.249 E(ELEC)=-15547.532 | | E(HARM)=1341.320 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=20.704 | | 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 100 steps ----------------------- | E(kin)+E(total)=943.800 E(kin)=299.933 temperature=20.439 | | Etotal =729.419 grad(E)=1.641 E(BOND)=147.314 E(ANGL)=123.034 | | E(DIHE)=4.475 E(IMPR)=11.266 E(VDW )=75.525 E(ELEC)=189.130 | | E(HARM)=397.580 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2716.476 E(kin)=5798.591 temperature=395.150 | | Etotal =-8515.066 grad(E)=34.587 E(BOND)=2186.952 E(ANGL)=1612.489 | | E(DIHE)=684.682 E(IMPR)=156.177 E(VDW )=767.530 E(ELEC)=-15333.721 | | E(HARM)=1389.041 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=16.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.947 E(kin)=5867.089 temperature=399.818 | | Etotal =-8591.037 grad(E)=34.008 E(BOND)=2159.958 E(ANGL)=1563.768 | | E(DIHE)=678.498 E(IMPR)=146.928 E(VDW )=812.219 E(ELEC)=-15419.281 | | E(HARM)=1439.587 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=19.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.967 E(kin)=70.567 temperature=4.809 | | Etotal =71.338 grad(E)=0.656 E(BOND)=62.631 E(ANGL)=58.470 | | E(DIHE)=4.102 E(IMPR)=8.128 E(VDW )=25.642 E(ELEC)=49.103 | | E(HARM)=18.786 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=5.108 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3134.412 E(kin)=5708.417 temperature=389.005 | | Etotal =-8842.829 grad(E)=33.389 E(BOND)=2103.111 E(ANGL)=1529.395 | | E(DIHE)=680.744 E(IMPR)=158.931 E(VDW )=787.572 E(ELEC)=-15504.782 | | E(HARM)=1374.075 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=20.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=823.469 E(kin)=272.436 temperature=18.565 | | Etotal =622.975 grad(E)=1.459 E(BOND)=131.875 E(ANGL)=108.728 | | E(DIHE)=4.635 E(IMPR)=13.367 E(VDW )=65.769 E(ELEC)=168.243 | | E(HARM)=328.090 E(CDIH)=2.660 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 | ------------------------------------------------------------------------------- NBONDS: found 475174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2849.693 E(kin)=6045.056 temperature=411.945 | | Etotal =-8894.749 grad(E)=32.701 E(BOND)=2083.102 E(ANGL)=1496.636 | | E(DIHE)=685.855 E(IMPR)=163.184 E(VDW )=783.281 E(ELEC)=-15469.317 | | E(HARM)=1339.204 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=18.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2764.905 E(kin)=5896.922 temperature=401.851 | | Etotal =-8661.827 grad(E)=33.849 E(BOND)=2150.824 E(ANGL)=1539.739 | | E(DIHE)=682.880 E(IMPR)=163.356 E(VDW )=759.985 E(ELEC)=-15385.905 | | E(HARM)=1397.666 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=22.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.329 E(kin)=85.598 temperature=5.833 | | Etotal =95.640 grad(E)=0.787 E(BOND)=69.481 E(ANGL)=51.487 | | E(DIHE)=3.815 E(IMPR)=2.697 E(VDW )=16.419 E(ELEC)=61.270 | | E(HARM)=34.038 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=3.512 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3042.035 E(kin)=5755.544 temperature=392.216 | | Etotal =-8797.578 grad(E)=33.504 E(BOND)=2115.039 E(ANGL)=1531.981 | | E(DIHE)=681.278 E(IMPR)=160.038 E(VDW )=780.675 E(ELEC)=-15475.063 | | E(HARM)=1379.973 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=20.795 | | 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 200 steps ----------------------- | E(kin)+E(total)=731.041 E(kin)=253.299 temperature=17.261 | | Etotal =547.268 grad(E)=1.338 E(BOND)=121.149 E(ANGL)=97.720 | | E(DIHE)=4.539 E(IMPR)=11.811 E(VDW )=58.773 E(ELEC)=157.536 | | E(HARM)=284.827 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=4.769 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79385 -22.75589 -4.06449 velocity [A/ps] : -0.04131 0.07581 -0.02827 ang. mom. [amu A/ps] : -71997.04823 105459.13420-128563.59815 kin. ener. [Kcal/mol] : 2.42756 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79385 -22.75589 -4.06449 velocity [A/ps] : -0.00776 -0.03217 0.00321 ang. mom. [amu A/ps] : -18293.26346 263750.12057 30856.96118 kin. ener. [Kcal/mol] : 0.32508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79385 -22.75589 -4.06449 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2887.997 E(kin)=7345.956 temperature=500.596 | | Etotal =-10233.954 grad(E)=32.168 E(BOND)=2083.102 E(ANGL)=1496.636 | | E(DIHE)=685.855 E(IMPR)=163.184 E(VDW )=783.281 E(ELEC)=-15469.317 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=18.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=513.045 E(kin)=7166.981 temperature=488.400 | | Etotal =-6653.936 grad(E)=39.198 E(BOND)=2779.070 E(ANGL)=1956.595 | | E(DIHE)=679.260 E(IMPR)=187.382 E(VDW )=649.933 E(ELEC)=-14963.964 | | E(HARM)=2020.384 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=24.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-972.073 E(kin)=6778.747 temperature=461.943 | | Etotal =-7750.821 grad(E)=36.825 E(BOND)=2481.387 E(ANGL)=1825.204 | | E(DIHE)=683.246 E(IMPR)=172.706 E(VDW )=748.879 E(ELEC)=-15198.199 | | E(HARM)=1506.018 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=20.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1161.081 E(kin)=274.620 temperature=18.714 | | Etotal =1051.695 grad(E)=1.738 E(BOND)=183.544 E(ANGL)=128.859 | | E(DIHE)=4.252 E(IMPR)=10.693 E(VDW )=76.026 E(ELEC)=167.493 | | E(HARM)=684.906 E(CDIH)=2.151 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 475122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=273.101 E(kin)=7369.643 temperature=502.210 | | Etotal =-7096.542 grad(E)=38.590 E(BOND)=2616.268 E(ANGL)=2065.769 | | E(DIHE)=671.952 E(IMPR)=176.528 E(VDW )=773.971 E(ELEC)=-15146.315 | | E(HARM)=1717.757 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=23.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=449.649 E(kin)=7381.596 temperature=503.025 | | Etotal =-6931.947 grad(E)=38.668 E(BOND)=2698.168 E(ANGL)=1961.999 | | E(DIHE)=683.184 E(IMPR)=173.403 E(VDW )=706.588 E(ELEC)=-15007.592 | | E(HARM)=1819.663 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=21.828 | | 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)=102.213 E(kin)=92.131 temperature=6.278 | | Etotal =148.475 grad(E)=0.588 E(BOND)=83.851 E(ANGL)=62.271 | | E(DIHE)=6.100 E(IMPR)=8.154 E(VDW )=33.283 E(ELEC)=72.872 | | E(HARM)=85.916 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=1.652 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-261.212 E(kin)=7080.172 temperature=482.484 | | Etotal =-7341.384 grad(E)=37.747 E(BOND)=2589.777 E(ANGL)=1893.601 | | E(DIHE)=683.215 E(IMPR)=173.054 E(VDW )=727.734 E(ELEC)=-15102.895 | | E(HARM)=1662.840 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1088.394 E(kin)=364.429 temperature=24.834 | | Etotal =855.390 grad(E)=1.591 E(BOND)=179.188 E(ANGL)=122.145 | | E(DIHE)=5.258 E(IMPR)=9.515 E(VDW )=62.378 E(ELEC)=160.514 | | E(HARM)=512.672 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=2.169 | | 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 475406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=338.248 E(kin)=7276.381 temperature=495.855 | | Etotal =-6938.133 grad(E)=38.933 E(BOND)=2634.327 E(ANGL)=1995.703 | | E(DIHE)=681.091 E(IMPR)=179.951 E(VDW )=696.285 E(ELEC)=-14945.699 | | E(HARM)=1789.346 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=23.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=228.107 E(kin)=7324.502 temperature=499.134 | | Etotal =-7096.394 grad(E)=38.328 E(BOND)=2650.263 E(ANGL)=1960.979 | | E(DIHE)=679.863 E(IMPR)=173.685 E(VDW )=773.962 E(ELEC)=-15087.625 | | E(HARM)=1720.515 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=21.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.490 E(kin)=79.129 temperature=5.392 | | Etotal =98.618 grad(E)=0.521 E(BOND)=48.658 E(ANGL)=56.669 | | E(DIHE)=5.615 E(IMPR)=8.752 E(VDW )=47.175 E(ELEC)=51.781 | | E(HARM)=51.149 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-98.106 E(kin)=7161.615 temperature=488.034 | | Etotal =-7259.721 grad(E)=37.941 E(BOND)=2609.939 E(ANGL)=1916.060 | | E(DIHE)=682.098 E(IMPR)=173.264 E(VDW )=743.143 E(ELEC)=-15097.805 | | E(HARM)=1682.065 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=21.362 | | 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 150 steps ----------------------- | E(kin)+E(total)=918.494 E(kin)=322.323 temperature=21.965 | | Etotal =710.193 grad(E)=1.361 E(BOND)=151.683 E(ANGL)=109.661 | | E(DIHE)=5.607 E(IMPR)=9.273 E(VDW )=61.731 E(ELEC)=134.618 | | E(HARM)=420.515 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=2.499 | | 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 475051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=192.427 E(kin)=7512.649 temperature=511.956 | | Etotal =-7320.222 grad(E)=37.129 E(BOND)=2526.209 E(ANGL)=1884.096 | | E(DIHE)=695.209 E(IMPR)=174.628 E(VDW )=757.972 E(ELEC)=-15026.377 | | E(HARM)=1608.912 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=38.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=286.905 E(kin)=7365.120 temperature=501.902 | | Etotal =-7078.215 grad(E)=38.277 E(BOND)=2655.382 E(ANGL)=1956.134 | | E(DIHE)=690.900 E(IMPR)=180.588 E(VDW )=697.892 E(ELEC)=-15036.992 | | E(HARM)=1740.390 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=25.263 | | 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)=48.182 E(kin)=85.233 temperature=5.808 | | Etotal =104.209 grad(E)=0.740 E(BOND)=61.695 E(ANGL)=65.132 | | E(DIHE)=5.887 E(IMPR)=5.963 E(VDW )=44.386 E(ELEC)=66.006 | | E(HARM)=64.095 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1.853 E(kin)=7212.491 temperature=491.501 | | Etotal =-7214.344 grad(E)=38.025 E(BOND)=2621.300 E(ANGL)=1926.079 | | E(DIHE)=684.298 E(IMPR)=175.095 E(VDW )=731.830 E(ELEC)=-15082.602 | | E(HARM)=1696.646 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=22.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=813.079 E(kin)=295.805 temperature=20.158 | | Etotal =622.232 grad(E)=1.244 E(BOND)=136.362 E(ANGL)=101.886 | | E(DIHE)=6.839 E(IMPR)=9.134 E(VDW )=61.111 E(ELEC)=123.993 | | E(HARM)=366.455 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.04075 0.02582 0.02407 ang. mom. [amu A/ps] : 132677.54863 51598.07672 5037.39145 kin. ener. [Kcal/mol] : 0.85513 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.04798 -0.02310 0.02894 ang. mom. [amu A/ps] : -11747.57855 313528.43638 -44878.91870 kin. ener. [Kcal/mol] : 1.08063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 475213 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)=-166.022 E(kin)=7372.694 temperature=502.418 | | Etotal =-7538.716 grad(E)=36.707 E(BOND)=2526.209 E(ANGL)=1884.096 | | E(DIHE)=2085.627 E(IMPR)=174.628 E(VDW )=757.972 E(ELEC)=-15026.377 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=38.691 | | 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 474954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-206.292 E(kin)=7430.188 temperature=506.336 | | Etotal =-7636.480 grad(E)=36.757 E(BOND)=2438.737 E(ANGL)=1972.702 | | E(DIHE)=1749.403 E(IMPR)=210.787 E(VDW )=594.475 E(ELEC)=-14642.971 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=29.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-172.341 E(kin)=7343.236 temperature=500.411 | | Etotal =-7515.577 grad(E)=36.984 E(BOND)=2511.451 E(ANGL)=1990.157 | | E(DIHE)=1888.294 E(IMPR)=200.494 E(VDW )=773.916 E(ELEC)=-14920.419 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=26.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.518 E(kin)=79.013 temperature=5.384 | | Etotal =91.327 grad(E)=0.322 E(BOND)=55.944 E(ANGL)=55.317 | | E(DIHE)=96.880 E(IMPR)=16.039 E(VDW )=86.414 E(ELEC)=137.402 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-477.773 E(kin)=7409.227 temperature=504.908 | | Etotal =-7887.001 grad(E)=36.730 E(BOND)=2392.552 E(ANGL)=2062.785 | | E(DIHE)=1612.297 E(IMPR)=198.610 E(VDW )=404.598 E(ELEC)=-14608.551 | | E(HARM)=0.000 E(CDIH)=11.873 E(NCS )=0.000 E(NOE )=38.836 | | 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)=-342.239 E(kin)=7371.498 temperature=502.337 | | Etotal =-7713.737 grad(E)=36.828 E(BOND)=2470.588 E(ANGL)=2056.331 | | E(DIHE)=1651.136 E(IMPR)=196.071 E(VDW )=487.821 E(ELEC)=-14622.629 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=30.158 | | 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)=81.437 E(kin)=63.701 temperature=4.341 | | Etotal =104.852 grad(E)=0.466 E(BOND)=57.929 E(ANGL)=46.454 | | E(DIHE)=35.472 E(IMPR)=7.032 E(VDW )=62.085 E(ELEC)=47.314 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-257.290 E(kin)=7357.367 temperature=501.374 | | Etotal =-7614.657 grad(E)=36.906 E(BOND)=2491.019 E(ANGL)=2023.244 | | E(DIHE)=1769.715 E(IMPR)=198.283 E(VDW )=630.868 E(ELEC)=-14771.524 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=28.248 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.134 E(kin)=73.145 temperature=4.985 | | Etotal =139.585 grad(E)=0.408 E(BOND)=60.500 E(ANGL)=60.859 | | E(DIHE)=139.223 E(IMPR)=12.580 E(VDW )=161.628 E(ELEC)=180.911 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-564.289 E(kin)=7308.695 temperature=498.057 | | Etotal =-7872.984 grad(E)=36.870 E(BOND)=2387.731 E(ANGL)=2164.377 | | E(DIHE)=1621.163 E(IMPR)=202.805 E(VDW )=506.178 E(ELEC)=-14821.221 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=47.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-528.131 E(kin)=7346.221 temperature=500.614 | | Etotal =-7874.351 grad(E)=36.573 E(BOND)=2432.350 E(ANGL)=2086.062 | | E(DIHE)=1623.608 E(IMPR)=212.798 E(VDW )=440.591 E(ELEC)=-14727.930 | | E(HARM)=0.000 E(CDIH)=17.715 E(NCS )=0.000 E(NOE )=40.454 | | 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)=22.627 E(kin)=56.776 temperature=3.869 | | Etotal =61.075 grad(E)=0.427 E(BOND)=48.174 E(ANGL)=46.078 | | E(DIHE)=7.589 E(IMPR)=9.641 E(VDW )=23.779 E(ELEC)=40.534 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=6.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-347.570 E(kin)=7353.652 temperature=501.121 | | Etotal =-7701.222 grad(E)=36.795 E(BOND)=2471.463 E(ANGL)=2044.183 | | E(DIHE)=1721.013 E(IMPR)=203.121 E(VDW )=567.443 E(ELEC)=-14756.993 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=32.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.710 E(kin)=68.329 temperature=4.656 | | Etotal =170.938 grad(E)=0.443 E(BOND)=63.076 E(ANGL)=63.670 | | E(DIHE)=132.985 E(IMPR)=13.539 E(VDW )=160.155 E(ELEC)=150.961 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-609.541 E(kin)=7296.584 temperature=497.232 | | Etotal =-7906.125 grad(E)=37.102 E(BOND)=2453.300 E(ANGL)=2203.798 | | E(DIHE)=1609.454 E(IMPR)=221.308 E(VDW )=558.761 E(ELEC)=-14994.566 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=26.078 | | 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)=-587.479 E(kin)=7343.582 temperature=500.434 | | Etotal =-7931.061 grad(E)=36.597 E(BOND)=2432.435 E(ANGL)=2102.153 | | E(DIHE)=1633.034 E(IMPR)=220.750 E(VDW )=571.752 E(ELEC)=-14938.930 | | E(HARM)=0.000 E(CDIH)=13.216 E(NCS )=0.000 E(NOE )=34.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.204 E(kin)=46.386 temperature=3.161 | | Etotal =51.892 grad(E)=0.327 E(BOND)=44.394 E(ANGL)=48.769 | | E(DIHE)=14.262 E(IMPR)=7.996 E(VDW )=25.769 E(ELEC)=46.709 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=7.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-407.547 E(kin)=7351.134 temperature=500.949 | | Etotal =-7758.682 grad(E)=36.745 E(BOND)=2461.706 E(ANGL)=2058.676 | | E(DIHE)=1699.018 E(IMPR)=207.528 E(VDW )=568.520 E(ELEC)=-14802.477 | | E(HARM)=0.000 E(CDIH)=15.478 E(NCS )=0.000 E(NOE )=32.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.338 E(kin)=63.707 temperature=4.341 | | Etotal =180.258 grad(E)=0.426 E(BOND)=61.337 E(ANGL)=65.308 | | E(DIHE)=121.515 E(IMPR)=14.551 E(VDW )=139.308 E(ELEC)=154.414 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=7.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-855.821 E(kin)=7420.421 temperature=505.671 | | Etotal =-8276.242 grad(E)=36.242 E(BOND)=2383.227 E(ANGL)=2103.805 | | E(DIHE)=1577.879 E(IMPR)=237.508 E(VDW )=478.153 E(ELEC)=-15102.310 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=29.929 | | 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)=-761.759 E(kin)=7369.485 temperature=502.200 | | Etotal =-8131.244 grad(E)=36.427 E(BOND)=2409.926 E(ANGL)=2132.654 | | E(DIHE)=1607.668 E(IMPR)=234.555 E(VDW )=490.098 E(ELEC)=-15053.503 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=32.204 | | 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)=62.886 E(kin)=52.728 temperature=3.593 | | Etotal =72.819 grad(E)=0.389 E(BOND)=35.722 E(ANGL)=43.795 | | E(DIHE)=13.228 E(IMPR)=7.706 E(VDW )=40.090 E(ELEC)=29.744 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-478.390 E(kin)=7354.804 temperature=501.199 | | Etotal =-7833.194 grad(E)=36.682 E(BOND)=2451.350 E(ANGL)=2073.471 | | E(DIHE)=1680.748 E(IMPR)=212.934 E(VDW )=552.836 E(ELEC)=-14852.682 | | E(HARM)=0.000 E(CDIH)=15.413 E(NCS )=0.000 E(NOE )=32.736 | | 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 250 steps ----------------------- | E(kin)+E(total)=210.596 E(kin)=62.103 temperature=4.232 | | Etotal =221.953 grad(E)=0.438 E(BOND)=60.778 E(ANGL)=68.347 | | E(DIHE)=114.817 E(IMPR)=17.266 E(VDW )=129.734 E(ELEC)=171.272 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1114.441 E(kin)=7418.636 temperature=505.549 | | Etotal =-8533.077 grad(E)=35.508 E(BOND)=2364.030 E(ANGL)=2089.709 | | E(DIHE)=1608.976 E(IMPR)=254.713 E(VDW )=580.724 E(ELEC)=-15464.965 | | E(HARM)=0.000 E(CDIH)=12.483 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1057.005 E(kin)=7367.788 temperature=502.084 | | Etotal =-8424.794 grad(E)=36.062 E(BOND)=2380.496 E(ANGL)=2106.079 | | E(DIHE)=1572.295 E(IMPR)=240.935 E(VDW )=508.116 E(ELEC)=-15285.552 | | E(HARM)=0.000 E(CDIH)=17.420 E(NCS )=0.000 E(NOE )=35.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.026 E(kin)=55.998 temperature=3.816 | | Etotal =78.581 grad(E)=0.428 E(BOND)=39.387 E(ANGL)=44.053 | | E(DIHE)=14.086 E(IMPR)=11.754 E(VDW )=52.798 E(ELEC)=106.394 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=6.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-574.826 E(kin)=7356.968 temperature=501.347 | | Etotal =-7931.794 grad(E)=36.578 E(BOND)=2439.541 E(ANGL)=2078.906 | | E(DIHE)=1662.673 E(IMPR)=217.601 E(VDW )=545.382 E(ELEC)=-14924.827 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=33.183 | | 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 300 steps ----------------------- | E(kin)+E(total)=290.874 E(kin)=61.319 temperature=4.179 | | Etotal =301.150 grad(E)=0.494 E(BOND)=63.515 E(ANGL)=66.060 | | E(DIHE)=112.483 E(IMPR)=19.503 E(VDW )=121.524 E(ELEC)=228.815 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=7.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1295.616 E(kin)=7462.629 temperature=508.547 | | Etotal =-8758.245 grad(E)=35.260 E(BOND)=2315.059 E(ANGL)=2042.574 | | E(DIHE)=1559.233 E(IMPR)=232.497 E(VDW )=531.910 E(ELEC)=-15490.142 | | E(HARM)=0.000 E(CDIH)=25.895 E(NCS )=0.000 E(NOE )=24.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1246.692 E(kin)=7360.455 temperature=501.584 | | Etotal =-8607.148 grad(E)=35.820 E(BOND)=2363.247 E(ANGL)=2089.047 | | E(DIHE)=1582.776 E(IMPR)=239.618 E(VDW )=559.760 E(ELEC)=-15494.391 | | E(HARM)=0.000 E(CDIH)=20.841 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.426 E(kin)=55.719 temperature=3.797 | | Etotal =70.537 grad(E)=0.440 E(BOND)=47.425 E(ANGL)=35.798 | | E(DIHE)=16.292 E(IMPR)=8.918 E(VDW )=13.510 E(ELEC)=46.645 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=8.908 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-670.807 E(kin)=7357.466 temperature=501.381 | | Etotal =-8028.273 grad(E)=36.470 E(BOND)=2428.642 E(ANGL)=2080.355 | | E(DIHE)=1651.259 E(IMPR)=220.746 E(VDW )=547.436 E(ELEC)=-15006.194 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=33.008 | | 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 350 steps ----------------------- | E(kin)+E(total)=358.165 E(kin)=60.563 temperature=4.127 | | Etotal =366.464 grad(E)=0.554 E(BOND)=67.022 E(ANGL)=62.739 | | E(DIHE)=108.002 E(IMPR)=19.919 E(VDW )=112.738 E(ELEC)=291.394 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=7.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1372.363 E(kin)=7339.078 temperature=500.128 | | Etotal =-8711.441 grad(E)=35.329 E(BOND)=2377.689 E(ANGL)=2062.082 | | E(DIHE)=1610.442 E(IMPR)=247.281 E(VDW )=733.297 E(ELEC)=-15774.681 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=22.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.712 E(kin)=7343.452 temperature=500.426 | | Etotal =-8713.164 grad(E)=35.663 E(BOND)=2340.535 E(ANGL)=2085.372 | | E(DIHE)=1579.062 E(IMPR)=237.990 E(VDW )=590.296 E(ELEC)=-15597.608 | | E(HARM)=0.000 E(CDIH)=21.325 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 50 steps ----------------------- | E(kin)+E(total)=25.836 E(kin)=34.144 temperature=2.327 | | Etotal =37.139 grad(E)=0.268 E(BOND)=47.212 E(ANGL)=29.410 | | E(DIHE)=13.297 E(IMPR)=6.547 E(VDW )=78.442 E(ELEC)=88.119 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-758.170 E(kin)=7355.715 temperature=501.261 | | Etotal =-8113.884 grad(E)=36.369 E(BOND)=2417.629 E(ANGL)=2080.982 | | E(DIHE)=1642.234 E(IMPR)=222.901 E(VDW )=552.794 E(ELEC)=-15080.120 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=32.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=407.132 E(kin)=58.109 temperature=3.960 | | Etotal =411.079 grad(E)=0.591 E(BOND)=71.120 E(ANGL)=59.624 | | E(DIHE)=103.917 E(IMPR)=19.622 E(VDW )=109.960 E(ELEC)=336.932 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1560.607 E(kin)=7317.631 temperature=498.666 | | Etotal =-8878.238 grad(E)=35.278 E(BOND)=2331.865 E(ANGL)=2045.270 | | E(DIHE)=1589.654 E(IMPR)=250.666 E(VDW )=541.151 E(ELEC)=-15684.524 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=34.652 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1519.198 E(kin)=7361.203 temperature=501.635 | | Etotal =-8880.401 grad(E)=35.362 E(BOND)=2315.023 E(ANGL)=2061.302 | | E(DIHE)=1608.164 E(IMPR)=242.368 E(VDW )=606.749 E(ELEC)=-15756.281 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.835 E(kin)=52.588 temperature=3.584 | | Etotal =67.100 grad(E)=0.203 E(BOND)=49.500 E(ANGL)=39.989 | | E(DIHE)=7.711 E(IMPR)=7.019 E(VDW )=77.908 E(ELEC)=75.350 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=5.412 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-842.729 E(kin)=7356.324 temperature=501.303 | | Etotal =-8199.053 grad(E)=36.257 E(BOND)=2406.228 E(ANGL)=2078.795 | | E(DIHE)=1638.449 E(IMPR)=225.064 E(VDW )=558.789 E(ELEC)=-15155.249 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=31.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=452.931 E(kin)=57.547 temperature=3.922 | | Etotal =456.880 grad(E)=0.644 E(BOND)=76.211 E(ANGL)=58.103 | | E(DIHE)=98.590 E(IMPR)=19.625 E(VDW )=108.211 E(ELEC)=383.009 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=7.515 | | 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 526573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1592.464 E(kin)=7314.437 temperature=498.448 | | Etotal =-8906.900 grad(E)=35.102 E(BOND)=2362.563 E(ANGL)=2047.636 | | E(DIHE)=1550.613 E(IMPR)=260.289 E(VDW )=598.437 E(ELEC)=-15782.343 | | E(HARM)=0.000 E(CDIH)=24.312 E(NCS )=0.000 E(NOE )=31.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1565.932 E(kin)=7340.038 temperature=500.193 | | Etotal =-8905.969 grad(E)=35.258 E(BOND)=2298.770 E(ANGL)=2071.712 | | E(DIHE)=1576.385 E(IMPR)=249.412 E(VDW )=520.617 E(ELEC)=-15660.796 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=24.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.151 E(kin)=37.651 temperature=2.566 | | Etotal =40.772 grad(E)=0.228 E(BOND)=55.444 E(ANGL)=44.794 | | E(DIHE)=24.422 E(IMPR)=9.385 E(VDW )=33.251 E(ELEC)=64.128 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=4.689 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-915.049 E(kin)=7354.696 temperature=501.192 | | Etotal =-8269.745 grad(E)=36.157 E(BOND)=2395.482 E(ANGL)=2078.087 | | E(DIHE)=1632.242 E(IMPR)=227.499 E(VDW )=554.972 E(ELEC)=-15205.804 | | E(HARM)=0.000 E(CDIH)=16.685 E(NCS )=0.000 E(NOE )=31.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=481.398 E(kin)=56.090 temperature=3.822 | | Etotal =482.709 grad(E)=0.684 E(BOND)=81.080 E(ANGL)=56.952 | | E(DIHE)=95.678 E(IMPR)=20.219 E(VDW )=103.828 E(ELEC)=394.258 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=7.596 | | 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 534721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1705.087 E(kin)=7310.818 temperature=498.202 | | Etotal =-9015.904 grad(E)=35.166 E(BOND)=2376.042 E(ANGL)=2044.054 | | E(DIHE)=1544.251 E(IMPR)=251.090 E(VDW )=553.091 E(ELEC)=-15820.774 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=21.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.079 E(kin)=7352.044 temperature=501.011 | | Etotal =-8999.123 grad(E)=35.167 E(BOND)=2285.759 E(ANGL)=2063.438 | | E(DIHE)=1553.002 E(IMPR)=248.887 E(VDW )=548.575 E(ELEC)=-15743.758 | | E(HARM)=0.000 E(CDIH)=21.618 E(NCS )=0.000 E(NOE )=23.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.063 E(kin)=46.714 temperature=3.183 | | Etotal =59.631 grad(E)=0.374 E(BOND)=49.235 E(ANGL)=36.319 | | E(DIHE)=5.466 E(IMPR)=6.965 E(VDW )=11.732 E(ELEC)=37.959 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-981.597 E(kin)=7354.455 temperature=501.175 | | Etotal =-8336.052 grad(E)=36.067 E(BOND)=2385.507 E(ANGL)=2076.755 | | E(DIHE)=1625.039 E(IMPR)=229.443 E(VDW )=554.390 E(ELEC)=-15254.709 | | E(HARM)=0.000 E(CDIH)=17.133 E(NCS )=0.000 E(NOE )=30.389 | | 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 550 steps ----------------------- | E(kin)+E(total)=505.091 E(kin)=55.309 temperature=3.769 | | Etotal =506.078 grad(E)=0.721 E(BOND)=84.804 E(ANGL)=55.554 | | E(DIHE)=94.041 E(IMPR)=20.343 E(VDW )=99.077 E(ELEC)=406.640 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=7.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1806.773 E(kin)=7333.191 temperature=499.726 | | Etotal =-9139.964 grad(E)=35.032 E(BOND)=2352.486 E(ANGL)=2059.436 | | E(DIHE)=1543.180 E(IMPR)=267.512 E(VDW )=491.790 E(ELEC)=-15888.002 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=21.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.309 E(kin)=7350.534 temperature=500.908 | | Etotal =-9066.844 grad(E)=35.058 E(BOND)=2275.856 E(ANGL)=2065.044 | | E(DIHE)=1536.865 E(IMPR)=259.581 E(VDW )=475.541 E(ELEC)=-15723.006 | | E(HARM)=0.000 E(CDIH)=15.673 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)=39.706 E(kin)=37.310 temperature=2.542 | | Etotal =61.200 grad(E)=0.249 E(BOND)=48.579 E(ANGL)=38.588 | | E(DIHE)=6.069 E(IMPR)=6.311 E(VDW )=37.070 E(ELEC)=76.805 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1042.823 E(kin)=7354.128 temperature=501.153 | | Etotal =-8396.951 grad(E)=35.983 E(BOND)=2376.370 E(ANGL)=2075.779 | | E(DIHE)=1617.691 E(IMPR)=231.955 E(VDW )=547.819 E(ELEC)=-15293.734 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=30.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=524.617 E(kin)=54.049 temperature=3.683 | | Etotal =525.243 grad(E)=0.748 E(BOND)=87.792 E(ANGL)=54.439 | | E(DIHE)=93.294 E(IMPR)=21.262 E(VDW )=97.916 E(ELEC)=410.878 | | E(HARM)=0.000 E(CDIH)=5.808 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 | ------------------------------------------------------------------------------- NBONDS: found 549019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1877.355 E(kin)=7365.912 temperature=501.956 | | Etotal =-9243.268 grad(E)=34.935 E(BOND)=2294.017 E(ANGL)=2045.907 | | E(DIHE)=1533.054 E(IMPR)=231.069 E(VDW )=487.197 E(ELEC)=-15873.541 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=24.363 | | 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)=-1806.392 E(kin)=7346.658 temperature=500.644 | | Etotal =-9153.050 grad(E)=34.974 E(BOND)=2260.150 E(ANGL)=2091.277 | | E(DIHE)=1533.571 E(IMPR)=247.512 E(VDW )=464.233 E(ELEC)=-15792.312 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=23.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.367 E(kin)=38.568 temperature=2.628 | | Etotal =62.140 grad(E)=0.233 E(BOND)=45.789 E(ANGL)=43.236 | | E(DIHE)=11.223 E(IMPR)=8.348 E(VDW )=13.279 E(ELEC)=50.303 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1101.559 E(kin)=7353.553 temperature=501.114 | | Etotal =-8455.112 grad(E)=35.906 E(BOND)=2367.430 E(ANGL)=2076.971 | | E(DIHE)=1611.220 E(IMPR)=233.152 E(VDW )=541.390 E(ELEC)=-15332.086 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=29.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=543.687 E(kin)=53.057 temperature=3.616 | | Etotal =543.644 grad(E)=0.770 E(BOND)=90.747 E(ANGL)=53.819 | | E(DIHE)=92.447 E(IMPR)=20.972 E(VDW )=96.746 E(ELEC)=416.749 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=7.737 | | 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 556169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2034.571 E(kin)=7319.818 temperature=498.815 | | Etotal =-9354.389 grad(E)=34.582 E(BOND)=2269.354 E(ANGL)=2077.235 | | E(DIHE)=1542.434 E(IMPR)=231.423 E(VDW )=430.507 E(ELEC)=-15951.690 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=33.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.394 E(kin)=7354.898 temperature=501.206 | | Etotal =-9249.292 grad(E)=34.877 E(BOND)=2258.536 E(ANGL)=2054.050 | | E(DIHE)=1530.894 E(IMPR)=238.762 E(VDW )=493.810 E(ELEC)=-15871.290 | | E(HARM)=0.000 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=27.987 | | 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)=66.051 E(kin)=49.322 temperature=3.361 | | Etotal =91.260 grad(E)=0.223 E(BOND)=55.670 E(ANGL)=36.761 | | E(DIHE)=11.907 E(IMPR)=7.654 E(VDW )=36.349 E(ELEC)=70.836 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1158.190 E(kin)=7353.649 temperature=501.121 | | Etotal =-8511.840 grad(E)=35.832 E(BOND)=2359.652 E(ANGL)=2075.334 | | E(DIHE)=1605.482 E(IMPR)=233.552 E(VDW )=537.991 E(ELEC)=-15370.600 | | E(HARM)=0.000 E(CDIH)=17.248 E(NCS )=0.000 E(NOE )=29.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=562.571 E(kin)=52.800 temperature=3.598 | | Etotal =562.909 grad(E)=0.790 E(BOND)=93.030 E(ANGL)=53.113 | | E(DIHE)=91.510 E(IMPR)=20.364 E(VDW )=94.529 E(ELEC)=425.342 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1967.105 E(kin)=7361.716 temperature=501.670 | | Etotal =-9328.822 grad(E)=34.658 E(BOND)=2247.115 E(ANGL)=2106.831 | | E(DIHE)=1497.155 E(IMPR)=236.944 E(VDW )=415.593 E(ELEC)=-15862.343 | | E(HARM)=0.000 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=15.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.035 E(kin)=7330.127 temperature=499.518 | | Etotal =-9301.162 grad(E)=34.809 E(BOND)=2249.016 E(ANGL)=2074.665 | | E(DIHE)=1510.511 E(IMPR)=244.979 E(VDW )=475.112 E(ELEC)=-15900.222 | | E(HARM)=0.000 E(CDIH)=18.260 E(NCS )=0.000 E(NOE )=26.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.735 E(kin)=47.722 temperature=3.252 | | Etotal =53.086 grad(E)=0.233 E(BOND)=51.456 E(ANGL)=41.165 | | E(DIHE)=16.562 E(IMPR)=7.051 E(VDW )=20.645 E(ELEC)=42.236 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1212.380 E(kin)=7352.081 temperature=501.014 | | Etotal =-8564.461 grad(E)=35.764 E(BOND)=2352.276 E(ANGL)=2075.290 | | E(DIHE)=1599.151 E(IMPR)=234.314 E(VDW )=533.799 E(ELEC)=-15405.909 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=29.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=580.162 E(kin)=52.804 temperature=3.598 | | Etotal =578.529 grad(E)=0.807 E(BOND)=94.951 E(ANGL)=52.402 | | E(DIHE)=91.626 E(IMPR)=19.962 E(VDW )=92.814 E(ELEC)=431.772 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=7.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1952.829 E(kin)=7314.016 temperature=498.420 | | Etotal =-9266.844 grad(E)=34.812 E(BOND)=2227.711 E(ANGL)=2134.676 | | E(DIHE)=1509.737 E(IMPR)=244.554 E(VDW )=421.798 E(ELEC)=-15838.860 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=17.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.485 E(kin)=7334.967 temperature=499.847 | | Etotal =-9283.452 grad(E)=34.760 E(BOND)=2239.907 E(ANGL)=2064.949 | | E(DIHE)=1504.220 E(IMPR)=238.917 E(VDW )=416.328 E(ELEC)=-15787.483 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=23.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.069 E(kin)=34.645 temperature=2.361 | | Etotal =39.918 grad(E)=0.179 E(BOND)=50.744 E(ANGL)=34.793 | | E(DIHE)=6.722 E(IMPR)=7.433 E(VDW )=22.996 E(ELEC)=46.267 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1258.386 E(kin)=7351.012 temperature=500.941 | | Etotal =-8609.398 grad(E)=35.701 E(BOND)=2345.253 E(ANGL)=2074.643 | | E(DIHE)=1593.218 E(IMPR)=234.602 E(VDW )=526.457 E(ELEC)=-15429.757 | | E(HARM)=0.000 E(CDIH)=17.263 E(NCS )=0.000 E(NOE )=28.923 | | 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 800 steps ----------------------- | E(kin)+E(total)=589.355 E(kin)=52.020 temperature=3.545 | | Etotal =586.658 grad(E)=0.820 E(BOND)=96.711 E(ANGL)=51.539 | | E(DIHE)=91.659 E(IMPR)=19.449 E(VDW )=94.433 E(ELEC)=428.300 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2041.211 E(kin)=7387.244 temperature=503.410 | | Etotal =-9428.455 grad(E)=34.504 E(BOND)=2196.135 E(ANGL)=2015.019 | | E(DIHE)=1508.501 E(IMPR)=238.647 E(VDW )=422.857 E(ELEC)=-15865.964 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=35.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2004.030 E(kin)=7349.290 temperature=500.823 | | Etotal =-9353.320 grad(E)=34.656 E(BOND)=2230.845 E(ANGL)=2061.986 | | E(DIHE)=1506.229 E(IMPR)=245.935 E(VDW )=449.390 E(ELEC)=-15888.576 | | E(HARM)=0.000 E(CDIH)=17.818 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.789 E(kin)=46.469 temperature=3.167 | | Etotal =49.242 grad(E)=0.142 E(BOND)=44.268 E(ANGL)=42.279 | | E(DIHE)=2.940 E(IMPR)=6.599 E(VDW )=21.114 E(ELEC)=43.025 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=5.831 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1302.248 E(kin)=7350.910 temperature=500.934 | | Etotal =-8653.158 grad(E)=35.640 E(BOND)=2338.523 E(ANGL)=2073.899 | | E(DIHE)=1588.101 E(IMPR)=235.269 E(VDW )=521.924 E(ELEC)=-15456.746 | | E(HARM)=0.000 E(CDIH)=17.295 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 850 steps ----------------------- | E(kin)+E(total)=598.118 E(kin)=51.712 temperature=3.524 | | Etotal =595.570 grad(E)=0.833 E(BOND)=98.198 E(ANGL)=51.127 | | E(DIHE)=91.251 E(IMPR)=19.123 E(VDW )=93.532 E(ELEC)=429.434 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=7.604 | | 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 576516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1878.296 E(kin)=7294.361 temperature=497.080 | | Etotal =-9172.657 grad(E)=35.210 E(BOND)=2263.771 E(ANGL)=2089.315 | | E(DIHE)=1531.287 E(IMPR)=235.815 E(VDW )=424.568 E(ELEC)=-15753.550 | | E(HARM)=0.000 E(CDIH)=14.943 E(NCS )=0.000 E(NOE )=21.192 | | 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)=-1979.231 E(kin)=7316.325 temperature=498.577 | | Etotal =-9295.556 grad(E)=34.667 E(BOND)=2234.022 E(ANGL)=2034.955 | | E(DIHE)=1528.776 E(IMPR)=230.866 E(VDW )=436.920 E(ELEC)=-15806.011 | | E(HARM)=0.000 E(CDIH)=18.206 E(NCS )=0.000 E(NOE )=26.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.675 E(kin)=40.533 temperature=2.762 | | Etotal =64.433 grad(E)=0.213 E(BOND)=49.638 E(ANGL)=34.190 | | E(DIHE)=6.377 E(IMPR)=6.985 E(VDW )=32.091 E(ELEC)=44.837 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=4.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1339.858 E(kin)=7348.989 temperature=500.803 | | Etotal =-8688.847 grad(E)=35.586 E(BOND)=2332.717 E(ANGL)=2071.735 | | E(DIHE)=1584.805 E(IMPR)=235.024 E(VDW )=517.201 E(ELEC)=-15476.150 | | E(HARM)=0.000 E(CDIH)=17.346 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 900 steps ----------------------- | E(kin)+E(total)=601.700 E(kin)=51.765 temperature=3.528 | | Etotal =597.395 grad(E)=0.841 E(BOND)=99.081 E(ANGL)=51.121 | | E(DIHE)=89.727 E(IMPR)=18.684 E(VDW )=93.266 E(ELEC)=425.065 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1973.037 E(kin)=7360.265 temperature=501.571 | | Etotal =-9333.302 grad(E)=34.865 E(BOND)=2218.352 E(ANGL)=2053.137 | | E(DIHE)=1492.557 E(IMPR)=221.270 E(VDW )=307.491 E(ELEC)=-15669.142 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=23.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.151 E(kin)=7350.404 temperature=500.899 | | Etotal =-9282.556 grad(E)=34.691 E(BOND)=2233.227 E(ANGL)=2028.319 | | E(DIHE)=1512.098 E(IMPR)=240.507 E(VDW )=371.837 E(ELEC)=-15711.132 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=25.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.507 E(kin)=48.504 temperature=3.305 | | Etotal =57.322 grad(E)=0.371 E(BOND)=50.863 E(ANGL)=33.546 | | E(DIHE)=14.649 E(IMPR)=7.694 E(VDW )=29.664 E(ELEC)=48.307 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1371.031 E(kin)=7349.063 temperature=500.808 | | Etotal =-8720.095 grad(E)=35.539 E(BOND)=2327.481 E(ANGL)=2069.450 | | E(DIHE)=1580.978 E(IMPR)=235.313 E(VDW )=509.551 E(ELEC)=-15488.517 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=28.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=600.449 E(kin)=51.599 temperature=3.516 | | Etotal =596.529 grad(E)=0.847 E(BOND)=99.649 E(ANGL)=51.274 | | E(DIHE)=88.894 E(IMPR)=18.313 E(VDW )=96.647 E(ELEC)=417.189 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=7.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1933.856 E(kin)=7241.591 temperature=493.484 | | Etotal =-9175.446 grad(E)=34.911 E(BOND)=2213.310 E(ANGL)=2079.918 | | E(DIHE)=1493.934 E(IMPR)=245.195 E(VDW )=350.035 E(ELEC)=-15601.823 | | E(HARM)=0.000 E(CDIH)=22.489 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.535 E(kin)=7329.000 temperature=499.441 | | Etotal =-9292.535 grad(E)=34.694 E(BOND)=2227.110 E(ANGL)=2045.344 | | E(DIHE)=1494.967 E(IMPR)=240.664 E(VDW )=317.061 E(ELEC)=-15663.761 | | E(HARM)=0.000 E(CDIH)=19.422 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)=29.917 E(kin)=43.531 temperature=2.966 | | Etotal =51.426 grad(E)=0.211 E(BOND)=50.010 E(ANGL)=33.517 | | E(DIHE)=14.008 E(IMPR)=12.504 E(VDW )=30.113 E(ELEC)=46.430 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=3.737 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1400.657 E(kin)=7348.060 temperature=500.740 | | Etotal =-8748.717 grad(E)=35.496 E(BOND)=2322.462 E(ANGL)=2068.245 | | E(DIHE)=1576.678 E(IMPR)=235.580 E(VDW )=499.926 E(ELEC)=-15497.280 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=28.254 | | 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 1000 steps ----------------------- | E(kin)+E(total)=599.360 E(kin)=51.412 temperature=3.504 | | Etotal =594.770 grad(E)=0.847 E(BOND)=100.185 E(ANGL)=50.807 | | E(DIHE)=88.703 E(IMPR)=18.104 E(VDW )=103.339 E(ELEC)=408.548 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=7.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1947.785 E(kin)=7369.606 temperature=502.208 | | Etotal =-9317.391 grad(E)=34.635 E(BOND)=2194.680 E(ANGL)=2085.588 | | E(DIHE)=1463.008 E(IMPR)=237.401 E(VDW )=288.488 E(ELEC)=-15618.688 | | E(HARM)=0.000 E(CDIH)=10.247 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.389 E(kin)=7341.801 temperature=500.313 | | Etotal =-9221.190 grad(E)=34.793 E(BOND)=2242.117 E(ANGL)=2055.891 | | E(DIHE)=1485.786 E(IMPR)=243.223 E(VDW )=360.457 E(ELEC)=-15651.770 | | E(HARM)=0.000 E(CDIH)=15.590 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)=35.239 E(kin)=45.372 temperature=3.092 | | Etotal =57.791 grad(E)=0.192 E(BOND)=43.172 E(ANGL)=28.044 | | E(DIHE)=16.097 E(IMPR)=7.057 E(VDW )=33.834 E(ELEC)=44.969 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1423.453 E(kin)=7347.762 temperature=500.719 | | Etotal =-8771.215 grad(E)=35.463 E(BOND)=2318.636 E(ANGL)=2067.657 | | E(DIHE)=1572.350 E(IMPR)=235.944 E(VDW )=493.285 E(ELEC)=-15504.636 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=593.784 E(kin)=51.158 temperature=3.486 | | Etotal =589.228 grad(E)=0.841 E(BOND)=99.703 E(ANGL)=50.028 | | E(DIHE)=88.773 E(IMPR)=17.809 E(VDW )=105.390 E(ELEC)=400.177 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=7.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1982.067 E(kin)=7350.486 temperature=500.905 | | Etotal =-9332.553 grad(E)=34.805 E(BOND)=2168.255 E(ANGL)=2045.323 | | E(DIHE)=1469.229 E(IMPR)=246.716 E(VDW )=325.922 E(ELEC)=-15636.031 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=34.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2030.329 E(kin)=7341.359 temperature=500.283 | | Etotal =-9371.688 grad(E)=34.625 E(BOND)=2226.737 E(ANGL)=2071.320 | | E(DIHE)=1458.025 E(IMPR)=242.988 E(VDW )=315.956 E(ELEC)=-15734.864 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=30.835 | | 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)=42.909 E(kin)=45.132 temperature=3.076 | | Etotal =52.933 grad(E)=0.134 E(BOND)=48.283 E(ANGL)=27.816 | | E(DIHE)=13.322 E(IMPR)=2.482 E(VDW )=23.155 E(ELEC)=53.680 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1451.039 E(kin)=7347.471 temperature=500.700 | | Etotal =-8798.510 grad(E)=35.425 E(BOND)=2314.459 E(ANGL)=2067.823 | | E(DIHE)=1567.153 E(IMPR)=236.264 E(VDW )=485.224 E(ELEC)=-15515.101 | | E(HARM)=0.000 E(CDIH)=17.330 E(NCS )=0.000 E(NOE )=28.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=593.815 E(kin)=50.917 temperature=3.470 | | Etotal =589.220 grad(E)=0.841 E(BOND)=99.806 E(ANGL)=49.242 | | E(DIHE)=89.986 E(IMPR)=17.470 E(VDW )=109.503 E(ELEC)=394.073 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2029.774 E(kin)=7280.466 temperature=496.133 | | Etotal =-9310.240 grad(E)=34.790 E(BOND)=2182.402 E(ANGL)=2028.313 | | E(DIHE)=1485.918 E(IMPR)=236.051 E(VDW )=340.630 E(ELEC)=-15625.894 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=25.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1997.277 E(kin)=7341.448 temperature=500.289 | | Etotal =-9338.725 grad(E)=34.672 E(BOND)=2233.537 E(ANGL)=2049.051 | | E(DIHE)=1478.300 E(IMPR)=248.219 E(VDW )=318.604 E(ELEC)=-15704.528 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=23.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.556 E(kin)=34.811 temperature=2.372 | | Etotal =36.899 grad(E)=0.166 E(BOND)=40.634 E(ANGL)=32.163 | | E(DIHE)=8.938 E(IMPR)=9.589 E(VDW )=24.242 E(ELEC)=34.259 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=3.741 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1474.788 E(kin)=7347.209 temperature=500.682 | | Etotal =-8821.997 grad(E)=35.392 E(BOND)=2310.941 E(ANGL)=2067.007 | | E(DIHE)=1563.290 E(IMPR)=236.784 E(VDW )=477.980 E(ELEC)=-15523.337 | | E(HARM)=0.000 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=28.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=591.359 E(kin)=50.339 temperature=3.430 | | Etotal =586.755 grad(E)=0.837 E(BOND)=99.359 E(ANGL)=48.775 | | E(DIHE)=89.874 E(IMPR)=17.374 E(VDW )=112.471 E(ELEC)=387.408 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=7.018 | | 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 592576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2030.335 E(kin)=7350.026 temperature=500.874 | | Etotal =-9380.361 grad(E)=34.580 E(BOND)=2177.616 E(ANGL)=2066.562 | | E(DIHE)=1462.718 E(IMPR)=240.298 E(VDW )=270.496 E(ELEC)=-15638.417 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=20.435 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1983.241 E(kin)=7339.197 temperature=500.136 | | Etotal =-9322.437 grad(E)=34.669 E(BOND)=2231.843 E(ANGL)=2041.182 | | E(DIHE)=1468.602 E(IMPR)=228.188 E(VDW )=341.732 E(ELEC)=-15673.166 | | E(HARM)=0.000 E(CDIH)=16.729 E(NCS )=0.000 E(NOE )=22.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.166 E(kin)=35.848 temperature=2.443 | | Etotal =40.699 grad(E)=0.187 E(BOND)=40.370 E(ANGL)=21.397 | | E(DIHE)=9.239 E(IMPR)=7.341 E(VDW )=31.246 E(ELEC)=32.657 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=4.606 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1495.974 E(kin)=7346.875 temperature=500.659 | | Etotal =-8842.849 grad(E)=35.362 E(BOND)=2307.645 E(ANGL)=2065.931 | | E(DIHE)=1559.345 E(IMPR)=236.426 E(VDW )=472.303 E(ELEC)=-15529.580 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=27.892 | | 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 1200 steps ----------------------- | E(kin)+E(total)=587.771 E(kin)=49.846 temperature=3.397 | | Etotal =583.100 grad(E)=0.833 E(BOND)=98.887 E(ANGL)=48.224 | | E(DIHE)=90.013 E(IMPR)=17.160 E(VDW )=113.598 E(ELEC)=380.489 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=7.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1977.767 E(kin)=7222.656 temperature=492.194 | | Etotal =-9200.423 grad(E)=35.420 E(BOND)=2330.462 E(ANGL)=2103.246 | | E(DIHE)=1477.025 E(IMPR)=229.908 E(VDW )=272.411 E(ELEC)=-15658.179 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=25.528 | | 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)=-1989.782 E(kin)=7328.474 temperature=499.405 | | Etotal =-9318.256 grad(E)=34.746 E(BOND)=2232.993 E(ANGL)=2070.441 | | E(DIHE)=1471.464 E(IMPR)=238.529 E(VDW )=308.787 E(ELEC)=-15680.816 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=26.439 | | 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)=15.354 E(kin)=41.038 temperature=2.797 | | Etotal =41.038 grad(E)=0.339 E(BOND)=44.535 E(ANGL)=33.380 | | E(DIHE)=5.386 E(IMPR)=9.786 E(VDW )=33.640 E(ELEC)=42.619 | | E(HARM)=0.000 E(CDIH)=4.269 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)=-1515.726 E(kin)=7346.139 temperature=500.609 | | Etotal =-8861.865 grad(E)=35.337 E(BOND)=2304.659 E(ANGL)=2066.111 | | E(DIHE)=1555.829 E(IMPR)=236.510 E(VDW )=465.762 E(ELEC)=-15535.629 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=27.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=583.977 E(kin)=49.654 temperature=3.384 | | Etotal =578.922 grad(E)=0.828 E(BOND)=98.391 E(ANGL)=47.727 | | E(DIHE)=89.866 E(IMPR)=16.932 E(VDW )=116.019 E(ELEC)=374.075 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1975.061 E(kin)=7316.496 temperature=498.589 | | Etotal =-9291.556 grad(E)=34.914 E(BOND)=2258.543 E(ANGL)=2024.142 | | E(DIHE)=1461.329 E(IMPR)=231.809 E(VDW )=344.329 E(ELEC)=-15650.631 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=22.277 | | 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)=-1986.783 E(kin)=7338.411 temperature=500.082 | | Etotal =-9325.194 grad(E)=34.829 E(BOND)=2239.620 E(ANGL)=2041.930 | | E(DIHE)=1464.027 E(IMPR)=228.324 E(VDW )=273.573 E(ELEC)=-15614.499 | | E(HARM)=0.000 E(CDIH)=16.135 E(NCS )=0.000 E(NOE )=25.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.003 E(kin)=37.440 temperature=2.551 | | Etotal =38.066 grad(E)=0.215 E(BOND)=40.711 E(ANGL)=35.450 | | E(DIHE)=7.251 E(IMPR)=6.365 E(VDW )=27.439 E(ELEC)=41.635 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=6.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1533.843 E(kin)=7345.842 temperature=500.589 | | Etotal =-8879.685 grad(E)=35.318 E(BOND)=2302.158 E(ANGL)=2065.181 | | E(DIHE)=1552.298 E(IMPR)=236.195 E(VDW )=458.370 E(ELEC)=-15538.663 | | E(HARM)=0.000 E(CDIH)=17.023 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 1300 steps ----------------------- | E(kin)+E(total)=579.765 E(kin)=49.263 temperature=3.357 | | Etotal =574.679 grad(E)=0.819 E(BOND)=97.615 E(ANGL)=47.542 | | E(DIHE)=89.883 E(IMPR)=16.725 E(VDW )=119.740 E(ELEC)=367.215 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=6.943 | | 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 595203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2049.543 E(kin)=7420.855 temperature=505.700 | | Etotal =-9470.399 grad(E)=34.496 E(BOND)=2256.724 E(ANGL)=1977.767 | | E(DIHE)=1484.468 E(IMPR)=243.723 E(VDW )=283.569 E(ELEC)=-15753.943 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=15.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.768 E(kin)=7348.160 temperature=500.747 | | Etotal =-9350.928 grad(E)=34.823 E(BOND)=2237.290 E(ANGL)=2025.358 | | E(DIHE)=1470.709 E(IMPR)=237.031 E(VDW )=282.099 E(ELEC)=-15645.192 | | E(HARM)=0.000 E(CDIH)=19.257 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.883 E(kin)=52.035 temperature=3.546 | | Etotal =60.819 grad(E)=0.307 E(BOND)=40.149 E(ANGL)=33.996 | | E(DIHE)=9.957 E(IMPR)=3.710 E(VDW )=36.359 E(ELEC)=34.782 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=2.938 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1551.211 E(kin)=7345.928 temperature=500.594 | | Etotal =-8897.139 grad(E)=35.299 E(BOND)=2299.755 E(ANGL)=2063.706 | | E(DIHE)=1549.277 E(IMPR)=236.226 E(VDW )=451.842 E(ELEC)=-15542.608 | | E(HARM)=0.000 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=27.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=575.813 E(kin)=49.371 temperature=3.364 | | Etotal =571.035 grad(E)=0.811 E(BOND)=96.879 E(ANGL)=47.706 | | E(DIHE)=89.559 E(IMPR)=16.428 E(VDW )=122.326 E(ELEC)=360.974 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2033.746 E(kin)=7333.173 temperature=499.725 | | Etotal =-9366.919 grad(E)=34.610 E(BOND)=2210.227 E(ANGL)=2051.420 | | E(DIHE)=1477.224 E(IMPR)=235.043 E(VDW )=244.507 E(ELEC)=-15616.971 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=17.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2042.478 E(kin)=7333.228 temperature=499.729 | | Etotal =-9375.706 grad(E)=34.772 E(BOND)=2228.519 E(ANGL)=2047.968 | | E(DIHE)=1473.296 E(IMPR)=238.855 E(VDW )=266.331 E(ELEC)=-15667.460 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=20.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.500 E(kin)=43.580 temperature=2.970 | | Etotal =47.030 grad(E)=0.196 E(BOND)=42.260 E(ANGL)=35.069 | | E(DIHE)=8.716 E(IMPR)=3.116 E(VDW )=30.734 E(ELEC)=49.977 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1568.756 E(kin)=7345.474 temperature=500.563 | | Etotal =-8914.231 grad(E)=35.281 E(BOND)=2297.211 E(ANGL)=2063.144 | | E(DIHE)=1546.563 E(IMPR)=236.320 E(VDW )=445.217 E(ELEC)=-15547.067 | | E(HARM)=0.000 E(CDIH)=17.070 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=572.763 E(kin)=49.232 temperature=3.355 | | Etotal =567.804 grad(E)=0.803 E(BOND)=96.379 E(ANGL)=47.403 | | E(DIHE)=89.084 E(IMPR)=16.150 E(VDW )=125.093 E(ELEC)=355.351 | | E(HARM)=0.000 E(CDIH)=5.217 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 | ------------------------------------------------------------------------------- NBONDS: found 597099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2018.056 E(kin)=7403.408 temperature=504.511 | | Etotal =-9421.464 grad(E)=34.658 E(BOND)=2204.146 E(ANGL)=2050.099 | | E(DIHE)=1469.069 E(IMPR)=218.716 E(VDW )=233.893 E(ELEC)=-15649.117 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=38.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2017.254 E(kin)=7336.804 temperature=499.973 | | Etotal =-9354.058 grad(E)=34.820 E(BOND)=2229.946 E(ANGL)=2035.389 | | E(DIHE)=1459.751 E(IMPR)=224.837 E(VDW )=210.998 E(ELEC)=-15556.344 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=25.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.421 E(kin)=55.596 temperature=3.789 | | Etotal =62.826 grad(E)=0.417 E(BOND)=46.670 E(ANGL)=47.318 | | E(DIHE)=8.333 E(IMPR)=8.347 E(VDW )=16.752 E(ELEC)=59.643 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1584.222 E(kin)=7345.175 temperature=500.543 | | Etotal =-8929.397 grad(E)=35.265 E(BOND)=2294.891 E(ANGL)=2062.187 | | E(DIHE)=1543.569 E(IMPR)=235.924 E(VDW )=437.140 E(ELEC)=-15547.387 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=27.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=568.752 E(kin)=49.490 temperature=3.373 | | Etotal =563.792 grad(E)=0.797 E(BOND)=95.887 E(ANGL)=47.670 | | E(DIHE)=88.970 E(IMPR)=16.082 E(VDW )=130.172 E(ELEC)=349.350 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=6.910 | | 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 597491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2006.121 E(kin)=7184.490 temperature=489.593 | | Etotal =-9190.611 grad(E)=35.673 E(BOND)=2376.010 E(ANGL)=2084.179 | | E(DIHE)=1481.868 E(IMPR)=248.510 E(VDW )=413.001 E(ELEC)=-15832.862 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=23.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.924 E(kin)=7333.853 temperature=499.772 | | Etotal =-9397.777 grad(E)=34.779 E(BOND)=2236.210 E(ANGL)=2014.262 | | E(DIHE)=1488.152 E(IMPR)=224.757 E(VDW )=342.449 E(ELEC)=-15742.205 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=24.053 | | 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)=24.658 E(kin)=59.161 temperature=4.032 | | Etotal =67.516 grad(E)=0.468 E(BOND)=56.080 E(ANGL)=38.404 | | E(DIHE)=10.618 E(IMPR)=10.291 E(VDW )=56.314 E(ELEC)=50.123 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=5.959 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1600.212 E(kin)=7344.798 temperature=500.517 | | Etotal =-8945.010 grad(E)=35.249 E(BOND)=2292.935 E(ANGL)=2060.590 | | E(DIHE)=1541.722 E(IMPR)=235.552 E(VDW )=433.984 E(ELEC)=-15553.881 | | E(HARM)=0.000 E(CDIH)=16.955 E(NCS )=0.000 E(NOE )=27.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=565.801 E(kin)=49.884 temperature=3.399 | | Etotal =560.791 grad(E)=0.794 E(BOND)=95.413 E(ANGL)=48.165 | | E(DIHE)=88.059 E(IMPR)=16.049 E(VDW )=129.517 E(ELEC)=345.376 | | E(HARM)=0.000 E(CDIH)=5.217 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 597916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1943.105 E(kin)=7348.192 temperature=500.749 | | Etotal =-9291.297 grad(E)=34.995 E(BOND)=2291.083 E(ANGL)=2080.404 | | E(DIHE)=1479.382 E(IMPR)=224.282 E(VDW )=321.624 E(ELEC)=-15731.288 | | E(HARM)=0.000 E(CDIH)=18.499 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.648 E(kin)=7331.908 temperature=499.639 | | Etotal =-9290.556 grad(E)=34.867 E(BOND)=2248.354 E(ANGL)=2054.030 | | E(DIHE)=1491.900 E(IMPR)=227.442 E(VDW )=346.568 E(ELEC)=-15700.053 | | E(HARM)=0.000 E(CDIH)=17.153 E(NCS )=0.000 E(NOE )=24.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.036 E(kin)=44.826 temperature=3.055 | | Etotal =48.236 grad(E)=0.404 E(BOND)=56.171 E(ANGL)=44.088 | | E(DIHE)=8.420 E(IMPR)=11.503 E(VDW )=25.886 E(ELEC)=42.020 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1611.774 E(kin)=7344.382 temperature=500.489 | | Etotal =-8956.156 grad(E)=35.236 E(BOND)=2291.497 E(ANGL)=2060.378 | | E(DIHE)=1540.115 E(IMPR)=235.290 E(VDW )=431.164 E(ELEC)=-15558.596 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=27.035 | | 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 1550 steps ----------------------- | E(kin)+E(total)=560.202 E(kin)=49.781 temperature=3.392 | | Etotal =555.108 grad(E)=0.787 E(BOND)=94.730 E(ANGL)=48.053 | | E(DIHE)=87.087 E(IMPR)=15.987 E(VDW )=128.427 E(ELEC)=340.823 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=6.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2067.013 E(kin)=7298.270 temperature=497.347 | | Etotal =-9365.283 grad(E)=34.518 E(BOND)=2257.993 E(ANGL)=2066.262 | | E(DIHE)=1487.643 E(IMPR)=220.745 E(VDW )=285.570 E(ELEC)=-15723.095 | | E(HARM)=0.000 E(CDIH)=21.003 E(NCS )=0.000 E(NOE )=18.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.758 E(kin)=7350.929 temperature=500.935 | | Etotal =-9349.688 grad(E)=34.756 E(BOND)=2242.892 E(ANGL)=2054.998 | | E(DIHE)=1487.579 E(IMPR)=235.002 E(VDW )=285.388 E(ELEC)=-15697.884 | | E(HARM)=0.000 E(CDIH)=18.195 E(NCS )=0.000 E(NOE )=24.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.295 E(kin)=55.511 temperature=3.783 | | Etotal =69.599 grad(E)=0.395 E(BOND)=50.057 E(ANGL)=28.633 | | E(DIHE)=8.645 E(IMPR)=6.586 E(VDW )=31.415 E(ELEC)=37.395 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=6.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1623.868 E(kin)=7344.587 temperature=500.503 | | Etotal =-8968.454 grad(E)=35.221 E(BOND)=2289.978 E(ANGL)=2060.210 | | E(DIHE)=1538.473 E(IMPR)=235.281 E(VDW )=426.608 E(ELEC)=-15562.949 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=26.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=555.531 E(kin)=49.983 temperature=3.406 | | Etotal =550.776 grad(E)=0.782 E(BOND)=94.038 E(ANGL)=47.575 | | E(DIHE)=86.215 E(IMPR)=15.778 E(VDW )=129.044 E(ELEC)=336.395 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1986.151 E(kin)=7311.817 temperature=498.270 | | Etotal =-9297.968 grad(E)=34.556 E(BOND)=2233.859 E(ANGL)=2087.608 | | E(DIHE)=1491.156 E(IMPR)=227.937 E(VDW )=217.767 E(ELEC)=-15606.908 | | E(HARM)=0.000 E(CDIH)=18.625 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)=-2042.293 E(kin)=7327.477 temperature=499.337 | | Etotal =-9369.770 grad(E)=34.621 E(BOND)=2230.088 E(ANGL)=2055.631 | | E(DIHE)=1490.572 E(IMPR)=225.555 E(VDW )=235.844 E(ELEC)=-15647.091 | | E(HARM)=0.000 E(CDIH)=14.218 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.850 E(kin)=49.376 temperature=3.365 | | Etotal =61.842 grad(E)=0.343 E(BOND)=48.814 E(ANGL)=21.858 | | E(DIHE)=4.369 E(IMPR)=8.432 E(VDW )=33.505 E(ELEC)=58.185 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=3.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1636.547 E(kin)=7344.068 temperature=500.468 | | Etotal =-8980.615 grad(E)=35.203 E(BOND)=2288.163 E(ANGL)=2060.071 | | E(DIHE)=1537.022 E(IMPR)=234.986 E(VDW )=420.828 E(ELEC)=-15565.499 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=26.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=551.761 E(kin)=50.051 temperature=3.411 | | Etotal =546.818 grad(E)=0.779 E(BOND)=93.556 E(ANGL)=47.010 | | E(DIHE)=85.298 E(IMPR)=15.695 E(VDW )=131.343 E(ELEC)=331.727 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2052.281 E(kin)=7368.139 temperature=502.108 | | Etotal =-9420.420 grad(E)=34.351 E(BOND)=2215.321 E(ANGL)=2052.667 | | E(DIHE)=1455.252 E(IMPR)=216.319 E(VDW )=326.880 E(ELEC)=-15728.753 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=22.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1963.777 E(kin)=7346.899 temperature=500.661 | | Etotal =-9310.675 grad(E)=34.704 E(BOND)=2228.538 E(ANGL)=2064.242 | | E(DIHE)=1475.811 E(IMPR)=234.318 E(VDW )=243.126 E(ELEC)=-15602.140 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=27.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.849 E(kin)=47.549 temperature=3.240 | | Etotal =66.198 grad(E)=0.300 E(BOND)=45.987 E(ANGL)=34.365 | | E(DIHE)=10.563 E(IMPR)=14.725 E(VDW )=41.569 E(ELEC)=89.727 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=2.405 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1646.171 E(kin)=7344.152 temperature=500.473 | | Etotal =-8990.323 grad(E)=35.188 E(BOND)=2286.410 E(ANGL)=2060.194 | | E(DIHE)=1535.221 E(IMPR)=234.967 E(VDW )=415.601 E(ELEC)=-15566.577 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=26.912 | | 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 1700 steps ----------------------- | E(kin)+E(total)=546.429 E(kin)=49.981 temperature=3.406 | | Etotal =541.715 grad(E)=0.774 E(BOND)=93.054 E(ANGL)=46.692 | | E(DIHE)=84.688 E(IMPR)=15.668 E(VDW )=133.026 E(ELEC)=327.233 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2008.429 E(kin)=7371.973 temperature=502.369 | | Etotal =-9380.401 grad(E)=34.809 E(BOND)=2219.268 E(ANGL)=1950.481 | | E(DIHE)=1449.832 E(IMPR)=227.548 E(VDW )=206.962 E(ELEC)=-15483.743 | | E(HARM)=0.000 E(CDIH)=20.326 E(NCS )=0.000 E(NOE )=28.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.408 E(kin)=7332.451 temperature=499.676 | | Etotal =-9343.859 grad(E)=34.700 E(BOND)=2227.129 E(ANGL)=2049.090 | | E(DIHE)=1451.123 E(IMPR)=226.045 E(VDW )=278.015 E(ELEC)=-15623.186 | | E(HARM)=0.000 E(CDIH)=17.000 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 50 steps ----------------------- | E(kin)+E(total)=18.265 E(kin)=45.582 temperature=3.106 | | Etotal =46.353 grad(E)=0.357 E(BOND)=48.681 E(ANGL)=36.468 | | E(DIHE)=8.721 E(IMPR)=11.599 E(VDW )=60.165 E(ELEC)=63.221 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=5.314 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1656.607 E(kin)=7343.817 temperature=500.451 | | Etotal =-9000.424 grad(E)=35.174 E(BOND)=2284.716 E(ANGL)=2059.877 | | E(DIHE)=1532.819 E(IMPR)=234.712 E(VDW )=411.670 E(ELEC)=-15568.194 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=27.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=542.002 E(kin)=49.899 temperature=3.400 | | Etotal =537.216 grad(E)=0.770 E(BOND)=92.612 E(ANGL)=46.468 | | E(DIHE)=84.649 E(IMPR)=15.637 E(VDW )=133.489 E(ELEC)=322.839 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=6.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2033.678 E(kin)=7387.945 temperature=503.458 | | Etotal =-9421.623 grad(E)=34.345 E(BOND)=2145.960 E(ANGL)=1954.439 | | E(DIHE)=1459.429 E(IMPR)=216.254 E(VDW )=199.891 E(ELEC)=-15435.303 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=24.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2003.146 E(kin)=7341.015 temperature=500.260 | | Etotal =-9344.161 grad(E)=34.711 E(BOND)=2215.816 E(ANGL)=2010.333 | | E(DIHE)=1467.194 E(IMPR)=217.222 E(VDW )=193.803 E(ELEC)=-15488.255 | | E(HARM)=0.000 E(CDIH)=16.146 E(NCS )=0.000 E(NOE )=23.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.572 E(kin)=49.133 temperature=3.348 | | Etotal =51.738 grad(E)=0.295 E(BOND)=50.147 E(ANGL)=39.307 | | E(DIHE)=7.903 E(IMPR)=10.670 E(VDW )=11.896 E(ELEC)=34.613 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1666.233 E(kin)=7343.739 temperature=500.445 | | Etotal =-9009.972 grad(E)=35.162 E(BOND)=2282.802 E(ANGL)=2058.500 | | E(DIHE)=1530.996 E(IMPR)=234.226 E(VDW )=405.618 E(ELEC)=-15565.973 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=26.931 | | 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 1800 steps ----------------------- | E(kin)+E(total)=537.455 E(kin)=49.880 temperature=3.399 | | Etotal =532.775 grad(E)=0.764 E(BOND)=92.394 E(ANGL)=46.995 | | E(DIHE)=84.170 E(IMPR)=15.784 E(VDW )=136.419 E(ELEC)=318.647 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1973.693 E(kin)=7316.362 temperature=498.580 | | Etotal =-9290.055 grad(E)=34.811 E(BOND)=2129.373 E(ANGL)=2087.923 | | E(DIHE)=1466.344 E(IMPR)=225.967 E(VDW )=297.624 E(ELEC)=-15541.681 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=31.557 | | 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)=-2031.380 E(kin)=7327.973 temperature=499.371 | | Etotal =-9359.353 grad(E)=34.731 E(BOND)=2202.435 E(ANGL)=2001.484 | | E(DIHE)=1471.759 E(IMPR)=223.588 E(VDW )=217.330 E(ELEC)=-15521.924 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=30.490 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.698 E(kin)=48.268 temperature=3.289 | | Etotal =54.095 grad(E)=0.202 E(BOND)=57.422 E(ANGL)=39.900 | | E(DIHE)=9.395 E(IMPR)=8.578 E(VDW )=37.453 E(ELEC)=54.850 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1676.102 E(kin)=7343.313 temperature=500.416 | | Etotal =-9019.415 grad(E)=35.150 E(BOND)=2280.630 E(ANGL)=2056.959 | | E(DIHE)=1529.395 E(IMPR)=233.938 E(VDW )=400.529 E(ELEC)=-15564.783 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=533.454 E(kin)=49.903 temperature=3.401 | | Etotal =528.646 grad(E)=0.758 E(BOND)=92.547 E(ANGL)=47.721 | | E(DIHE)=83.593 E(IMPR)=15.728 E(VDW )=138.120 E(ELEC)=314.522 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1975.721 E(kin)=7335.022 temperature=499.851 | | Etotal =-9310.743 grad(E)=34.799 E(BOND)=2192.647 E(ANGL)=2118.866 | | E(DIHE)=1474.172 E(IMPR)=229.376 E(VDW )=291.946 E(ELEC)=-15647.179 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=20.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.884 E(kin)=7338.591 temperature=500.094 | | Etotal =-9310.476 grad(E)=34.794 E(BOND)=2225.385 E(ANGL)=2056.009 | | E(DIHE)=1469.118 E(IMPR)=217.172 E(VDW )=303.396 E(ELEC)=-15621.149 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.695 E(kin)=33.208 temperature=2.263 | | Etotal =34.844 grad(E)=0.162 E(BOND)=40.677 E(ANGL)=39.697 | | E(DIHE)=10.439 E(IMPR)=8.389 E(VDW )=23.871 E(ELEC)=41.242 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=4.054 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1683.885 E(kin)=7343.189 temperature=500.408 | | Etotal =-9027.074 grad(E)=35.141 E(BOND)=2279.176 E(ANGL)=2056.934 | | E(DIHE)=1527.808 E(IMPR)=233.497 E(VDW )=397.973 E(ELEC)=-15566.266 | | E(HARM)=0.000 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=26.950 | | 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 1900 steps ----------------------- | E(kin)+E(total)=528.520 E(kin)=49.541 temperature=3.376 | | Etotal =523.751 grad(E)=0.750 E(BOND)=91.985 E(ANGL)=47.528 | | E(DIHE)=83.065 E(IMPR)=15.809 E(VDW )=137.230 E(ELEC)=310.559 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=6.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1986.048 E(kin)=7376.934 temperature=502.707 | | Etotal =-9362.981 grad(E)=34.431 E(BOND)=2106.013 E(ANGL)=2064.596 | | E(DIHE)=1485.444 E(IMPR)=226.056 E(VDW )=256.413 E(ELEC)=-15540.414 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=25.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.529 E(kin)=7337.710 temperature=500.034 | | Etotal =-9344.239 grad(E)=34.776 E(BOND)=2226.446 E(ANGL)=2044.921 | | E(DIHE)=1475.922 E(IMPR)=216.754 E(VDW )=290.860 E(ELEC)=-15641.311 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=28.899 | | 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)=24.831 E(kin)=37.838 temperature=2.578 | | Etotal =42.371 grad(E)=0.199 E(BOND)=42.212 E(ANGL)=25.841 | | E(DIHE)=9.839 E(IMPR)=6.167 E(VDW )=43.291 E(ELEC)=43.901 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.177 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1692.158 E(kin)=7343.049 temperature=500.398 | | Etotal =-9035.207 grad(E)=35.131 E(BOND)=2277.824 E(ANGL)=2056.626 | | E(DIHE)=1526.478 E(IMPR)=233.068 E(VDW )=395.227 E(ELEC)=-15568.190 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=27.000 | | 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 1950 steps ----------------------- | E(kin)+E(total)=524.202 E(kin)=49.284 temperature=3.358 | | Etotal =519.462 grad(E)=0.744 E(BOND)=91.430 E(ANGL)=47.135 | | E(DIHE)=82.417 E(IMPR)=15.859 E(VDW )=136.689 E(ELEC)=306.861 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=6.537 | | 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 593067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1886.903 E(kin)=7249.366 temperature=494.014 | | Etotal =-9136.268 grad(E)=35.317 E(BOND)=2245.077 E(ANGL)=2058.499 | | E(DIHE)=1483.292 E(IMPR)=233.985 E(VDW )=192.054 E(ELEC)=-15388.421 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=25.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.376 E(kin)=7323.822 temperature=499.088 | | Etotal =-9258.198 grad(E)=34.909 E(BOND)=2236.379 E(ANGL)=2045.636 | | E(DIHE)=1480.744 E(IMPR)=219.656 E(VDW )=213.407 E(ELEC)=-15494.593 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.262 E(kin)=32.366 temperature=2.206 | | Etotal =42.132 grad(E)=0.200 E(BOND)=43.934 E(ANGL)=31.504 | | E(DIHE)=7.212 E(IMPR)=7.952 E(VDW )=15.537 E(ELEC)=39.236 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1698.214 E(kin)=7342.568 temperature=500.365 | | Etotal =-9040.782 grad(E)=35.126 E(BOND)=2276.788 E(ANGL)=2056.352 | | E(DIHE)=1525.335 E(IMPR)=232.733 E(VDW )=390.681 E(ELEC)=-15566.351 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=26.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=519.005 E(kin)=49.024 temperature=3.341 | | Etotal =514.151 grad(E)=0.736 E(BOND)=90.778 E(ANGL)=46.839 | | E(DIHE)=81.701 E(IMPR)=15.848 E(VDW )=137.944 E(ELEC)=303.283 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.01892 0.03401 -0.04313 ang. mom. [amu A/ps] :-105359.89617 -8662.10623 82305.78458 kin. ener. [Kcal/mol] : 0.99282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 593143 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)=-567.037 E(kin)=7476.509 temperature=509.493 | | Etotal =-8043.545 grad(E)=34.844 E(BOND)=2200.912 E(ANGL)=2112.933 | | E(DIHE)=2472.154 E(IMPR)=327.579 E(VDW )=192.054 E(ELEC)=-15388.421 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=25.937 | | 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 593104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-889.404 E(kin)=7416.094 temperature=505.376 | | Etotal =-8305.499 grad(E)=34.798 E(BOND)=2250.956 E(ANGL)=2056.747 | | E(DIHE)=2337.118 E(IMPR)=258.387 E(VDW )=177.912 E(ELEC)=-15440.384 | | E(HARM)=0.000 E(CDIH)=23.760 E(NCS )=0.000 E(NOE )=30.005 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-780.282 E(kin)=7376.322 temperature=502.666 | | Etotal =-8156.604 grad(E)=35.497 E(BOND)=2321.872 E(ANGL)=2102.940 | | E(DIHE)=2358.574 E(IMPR)=287.707 E(VDW )=202.687 E(ELEC)=-15476.988 | | E(HARM)=0.000 E(CDIH)=16.103 E(NCS )=0.000 E(NOE )=30.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.748 E(kin)=67.040 temperature=4.568 | | Etotal =119.586 grad(E)=0.468 E(BOND)=54.415 E(ANGL)=41.793 | | E(DIHE)=38.029 E(IMPR)=23.681 E(VDW )=25.748 E(ELEC)=45.497 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=4.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1035.772 E(kin)=7378.699 temperature=502.828 | | Etotal =-8414.471 grad(E)=35.017 E(BOND)=2246.389 E(ANGL)=2076.372 | | E(DIHE)=2337.368 E(IMPR)=269.894 E(VDW )=233.015 E(ELEC)=-15615.383 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=21.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-945.299 E(kin)=7355.946 temperature=501.277 | | Etotal =-8301.245 grad(E)=35.329 E(BOND)=2303.886 E(ANGL)=2070.732 | | E(DIHE)=2325.807 E(IMPR)=264.530 E(VDW )=234.508 E(ELEC)=-15545.824 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=30.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.911 E(kin)=48.499 temperature=3.305 | | Etotal =63.523 grad(E)=0.341 E(BOND)=46.232 E(ANGL)=30.156 | | E(DIHE)=8.703 E(IMPR)=9.520 E(VDW )=35.724 E(ELEC)=61.285 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-862.791 E(kin)=7366.134 temperature=501.971 | | Etotal =-8228.924 grad(E)=35.413 E(BOND)=2312.879 E(ANGL)=2086.836 | | E(DIHE)=2342.191 E(IMPR)=276.118 E(VDW )=218.597 E(ELEC)=-15511.406 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=30.507 | | 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)=121.273 E(kin)=59.389 temperature=4.047 | | Etotal =119.993 grad(E)=0.418 E(BOND)=51.284 E(ANGL)=39.842 | | E(DIHE)=32.084 E(IMPR)=21.448 E(VDW )=34.968 E(ELEC)=64.012 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1019.192 E(kin)=7393.241 temperature=503.819 | | Etotal =-8412.434 grad(E)=35.251 E(BOND)=2332.380 E(ANGL)=1981.744 | | E(DIHE)=2309.340 E(IMPR)=283.021 E(VDW )=339.000 E(ELEC)=-15712.087 | | E(HARM)=0.000 E(CDIH)=24.457 E(NCS )=0.000 E(NOE )=29.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.824 E(kin)=7336.693 temperature=499.965 | | Etotal =-8357.517 grad(E)=35.165 E(BOND)=2290.001 E(ANGL)=2070.439 | | E(DIHE)=2317.293 E(IMPR)=270.894 E(VDW )=327.664 E(ELEC)=-15677.244 | | E(HARM)=0.000 E(CDIH)=17.078 E(NCS )=0.000 E(NOE )=26.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.336 E(kin)=47.569 temperature=3.242 | | Etotal =47.014 grad(E)=0.255 E(BOND)=56.777 E(ANGL)=33.948 | | E(DIHE)=9.087 E(IMPR)=12.335 E(VDW )=39.056 E(ELEC)=44.881 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-915.468 E(kin)=7356.320 temperature=501.303 | | Etotal =-8271.788 grad(E)=35.331 E(BOND)=2305.253 E(ANGL)=2081.370 | | E(DIHE)=2333.891 E(IMPR)=274.377 E(VDW )=254.953 E(ELEC)=-15566.685 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=29.124 | | 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)=124.272 E(kin)=57.430 temperature=3.914 | | Etotal =118.365 grad(E)=0.389 E(BOND)=54.261 E(ANGL)=38.757 | | E(DIHE)=29.181 E(IMPR)=19.064 E(VDW )=62.985 E(ELEC)=97.544 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=5.389 | | 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 595238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1087.673 E(kin)=7338.644 temperature=500.098 | | Etotal =-8426.317 grad(E)=34.834 E(BOND)=2307.742 E(ANGL)=2116.525 | | E(DIHE)=2299.649 E(IMPR)=259.951 E(VDW )=213.035 E(ELEC)=-15666.365 | | E(HARM)=0.000 E(CDIH)=14.487 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1086.202 E(kin)=7343.162 temperature=500.406 | | Etotal =-8429.364 grad(E)=35.059 E(BOND)=2270.549 E(ANGL)=2064.219 | | E(DIHE)=2317.566 E(IMPR)=263.839 E(VDW )=268.700 E(ELEC)=-15659.153 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=29.288 | | 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)=29.662 E(kin)=49.841 temperature=3.396 | | Etotal =49.602 grad(E)=0.195 E(BOND)=56.148 E(ANGL)=42.896 | | E(DIHE)=8.341 E(IMPR)=7.885 E(VDW )=23.353 E(ELEC)=39.846 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=4.606 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-958.152 E(kin)=7353.030 temperature=501.078 | | Etotal =-8311.182 grad(E)=35.263 E(BOND)=2296.577 E(ANGL)=2077.083 | | E(DIHE)=2329.810 E(IMPR)=271.743 E(VDW )=258.390 E(ELEC)=-15589.802 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=29.165 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.409 E(kin)=55.921 temperature=3.811 | | Etotal =125.612 grad(E)=0.370 E(BOND)=56.764 E(ANGL)=40.519 | | E(DIHE)=26.571 E(IMPR)=17.577 E(VDW )=56.099 E(ELEC)=95.583 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=5.205 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.02717 -0.00261 -0.02106 ang. mom. [amu A/ps] :-127344.35671-155928.52072 -56792.27766 kin. ener. [Kcal/mol] : 0.34968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1461.818 E(kin)=6844.456 temperature=466.421 | | Etotal =-8306.274 grad(E)=34.375 E(BOND)=2265.656 E(ANGL)=2174.674 | | E(DIHE)=2299.649 E(IMPR)=363.931 E(VDW )=213.035 E(ELEC)=-15666.365 | | E(HARM)=0.000 E(CDIH)=14.487 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 | ------------------------------------------------------------------------------- NBONDS: found 595710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1711.818 E(kin)=6945.226 temperature=473.288 | | Etotal =-8657.044 grad(E)=34.288 E(BOND)=2182.208 E(ANGL)=1987.380 | | E(DIHE)=2302.380 E(IMPR)=300.077 E(VDW )=245.400 E(ELEC)=-15715.041 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=31.054 | | 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)=-1599.494 E(kin)=7003.198 temperature=477.239 | | Etotal =-8602.692 grad(E)=34.232 E(BOND)=2174.634 E(ANGL)=2002.174 | | E(DIHE)=2317.846 E(IMPR)=304.179 E(VDW )=222.230 E(ELEC)=-15664.148 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=23.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.649 E(kin)=63.373 temperature=4.319 | | Etotal =119.007 grad(E)=0.247 E(BOND)=42.734 E(ANGL)=53.453 | | E(DIHE)=15.220 E(IMPR)=21.454 E(VDW )=30.717 E(ELEC)=37.633 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1857.796 E(kin)=7031.248 temperature=479.150 | | Etotal =-8889.044 grad(E)=33.961 E(BOND)=2143.855 E(ANGL)=1933.827 | | E(DIHE)=2307.415 E(IMPR)=291.948 E(VDW )=263.074 E(ELEC)=-15877.698 | | E(HARM)=0.000 E(CDIH)=22.934 E(NCS )=0.000 E(NOE )=25.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.260 E(kin)=6991.173 temperature=476.419 | | Etotal =-8762.433 grad(E)=33.988 E(BOND)=2150.065 E(ANGL)=1986.979 | | E(DIHE)=2304.470 E(IMPR)=293.504 E(VDW )=280.614 E(ELEC)=-15824.984 | | E(HARM)=0.000 E(CDIH)=16.883 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 50 steps ----------------------- | E(kin)+E(total)=57.396 E(kin)=49.201 temperature=3.353 | | Etotal =79.320 grad(E)=0.354 E(BOND)=45.068 E(ANGL)=34.953 | | E(DIHE)=7.856 E(IMPR)=4.721 E(VDW )=21.286 E(ELEC)=69.683 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1685.377 E(kin)=6997.185 temperature=476.829 | | Etotal =-8682.562 grad(E)=34.110 E(BOND)=2162.349 E(ANGL)=1994.576 | | E(DIHE)=2311.158 E(IMPR)=298.842 E(VDW )=251.422 E(ELEC)=-15744.566 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=26.840 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.881 E(kin)=57.049 temperature=3.888 | | Etotal =128.866 grad(E)=0.329 E(BOND)=45.602 E(ANGL)=45.795 | | E(DIHE)=13.835 E(IMPR)=16.425 E(VDW )=39.376 E(ELEC)=97.995 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1839.551 E(kin)=7050.257 temperature=480.446 | | Etotal =-8889.808 grad(E)=33.610 E(BOND)=2102.983 E(ANGL)=1996.919 | | E(DIHE)=2289.287 E(IMPR)=295.172 E(VDW )=273.475 E(ELEC)=-15897.429 | | E(HARM)=0.000 E(CDIH)=19.222 E(NCS )=0.000 E(NOE )=30.563 | | 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)=-1878.213 E(kin)=6967.836 temperature=474.829 | | Etotal =-8846.049 grad(E)=33.850 E(BOND)=2141.894 E(ANGL)=1991.274 | | E(DIHE)=2305.566 E(IMPR)=292.622 E(VDW )=259.323 E(ELEC)=-15886.276 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=31.115 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.318 E(kin)=52.815 temperature=3.599 | | Etotal =55.534 grad(E)=0.380 E(BOND)=45.506 E(ANGL)=39.409 | | E(DIHE)=14.973 E(IMPR)=7.300 E(VDW )=13.960 E(ELEC)=36.775 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=2.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1749.655 E(kin)=6987.402 temperature=476.162 | | Etotal =-8737.058 grad(E)=34.023 E(BOND)=2155.531 E(ANGL)=1993.476 | | E(DIHE)=2309.294 E(IMPR)=296.768 E(VDW )=254.056 E(ELEC)=-15791.802 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=28.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.057 E(kin)=57.367 temperature=3.909 | | Etotal =134.308 grad(E)=0.368 E(BOND)=46.579 E(ANGL)=43.798 | | E(DIHE)=14.467 E(IMPR)=14.360 E(VDW )=33.354 E(ELEC)=106.374 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1835.843 E(kin)=6982.425 temperature=475.823 | | Etotal =-8818.269 grad(E)=33.923 E(BOND)=2143.315 E(ANGL)=1915.493 | | E(DIHE)=2301.262 E(IMPR)=278.135 E(VDW )=359.810 E(ELEC)=-15856.218 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=23.663 | | 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)=-1875.692 E(kin)=6968.557 temperature=474.878 | | Etotal =-8844.249 grad(E)=33.891 E(BOND)=2149.091 E(ANGL)=1972.458 | | E(DIHE)=2303.606 E(IMPR)=302.983 E(VDW )=307.407 E(ELEC)=-15925.926 | | E(HARM)=0.000 E(CDIH)=17.951 E(NCS )=0.000 E(NOE )=28.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.224 E(kin)=37.513 temperature=2.556 | | Etotal =41.901 grad(E)=0.211 E(BOND)=32.564 E(ANGL)=29.572 | | E(DIHE)=8.227 E(IMPR)=10.378 E(VDW )=29.141 E(ELEC)=37.902 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1781.165 E(kin)=6982.691 temperature=475.841 | | Etotal =-8763.856 grad(E)=33.990 E(BOND)=2153.921 E(ANGL)=1988.221 | | E(DIHE)=2307.872 E(IMPR)=298.322 E(VDW )=267.393 E(ELEC)=-15825.333 | | E(HARM)=0.000 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=28.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.071 E(kin)=53.727 temperature=3.661 | | Etotal =126.973 grad(E)=0.340 E(BOND)=43.590 E(ANGL)=41.715 | | E(DIHE)=13.414 E(IMPR)=13.741 E(VDW )=39.754 E(ELEC)=110.538 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00813 0.02632 0.06175 ang. mom. [amu A/ps] : -30750.63027-134024.43515 73023.50457 kin. ener. [Kcal/mol] : 1.34493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2030.650 E(kin)=6663.579 temperature=454.095 | | Etotal =-8694.229 grad(E)=33.518 E(BOND)=2102.038 E(ANGL)=1969.556 | | E(DIHE)=2301.262 E(IMPR)=389.388 E(VDW )=359.810 E(ELEC)=-15856.218 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=23.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2316.310 E(kin)=6663.321 temperature=454.078 | | Etotal =-8979.630 grad(E)=33.608 E(BOND)=2179.862 E(ANGL)=1829.322 | | E(DIHE)=2273.678 E(IMPR)=317.511 E(VDW )=183.545 E(ELEC)=-15802.771 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=25.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.034 E(kin)=6640.022 temperature=452.490 | | Etotal =-8874.056 grad(E)=33.699 E(BOND)=2177.236 E(ANGL)=1875.683 | | E(DIHE)=2296.119 E(IMPR)=333.116 E(VDW )=213.809 E(ELEC)=-15812.456 | | E(HARM)=0.000 E(CDIH)=17.085 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.851 E(kin)=61.384 temperature=4.183 | | Etotal =102.232 grad(E)=0.254 E(BOND)=43.377 E(ANGL)=36.682 | | E(DIHE)=10.849 E(IMPR)=13.150 E(VDW )=47.052 E(ELEC)=31.003 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2410.990 E(kin)=6576.134 temperature=448.136 | | Etotal =-8987.124 grad(E)=33.719 E(BOND)=2189.293 E(ANGL)=1835.146 | | E(DIHE)=2300.697 E(IMPR)=316.142 E(VDW )=221.302 E(ELEC)=-15888.685 | | E(HARM)=0.000 E(CDIH)=17.148 E(NCS )=0.000 E(NOE )=21.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.668 E(kin)=6613.010 temperature=450.649 | | Etotal =-9001.679 grad(E)=33.564 E(BOND)=2161.367 E(ANGL)=1855.027 | | E(DIHE)=2295.484 E(IMPR)=315.362 E(VDW )=186.582 E(ELEC)=-15856.659 | | E(HARM)=0.000 E(CDIH)=16.731 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.355 E(kin)=42.801 temperature=2.917 | | Etotal =47.627 grad(E)=0.203 E(BOND)=33.858 E(ANGL)=36.261 | | E(DIHE)=12.736 E(IMPR)=8.674 E(VDW )=28.058 E(ELEC)=63.097 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=2.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2311.351 E(kin)=6626.516 temperature=451.569 | | Etotal =-8937.867 grad(E)=33.631 E(BOND)=2169.302 E(ANGL)=1865.355 | | E(DIHE)=2295.802 E(IMPR)=324.239 E(VDW )=200.195 E(ELEC)=-15834.558 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=24.890 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.769 E(kin)=54.611 temperature=3.722 | | Etotal =102.136 grad(E)=0.240 E(BOND)=39.710 E(ANGL)=37.907 | | E(DIHE)=11.835 E(IMPR)=14.244 E(VDW )=41.060 E(ELEC)=54.403 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2580.519 E(kin)=6600.961 temperature=449.828 | | Etotal =-9181.480 grad(E)=33.199 E(BOND)=2157.585 E(ANGL)=1806.530 | | E(DIHE)=2290.476 E(IMPR)=295.268 E(VDW )=300.035 E(ELEC)=-16078.915 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=34.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.062 E(kin)=6624.335 temperature=451.421 | | Etotal =-9130.397 grad(E)=33.376 E(BOND)=2149.303 E(ANGL)=1820.740 | | E(DIHE)=2286.483 E(IMPR)=309.135 E(VDW )=276.842 E(ELEC)=-16016.589 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=28.939 | | 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)=66.764 E(kin)=33.885 temperature=2.309 | | Etotal =68.491 grad(E)=0.175 E(BOND)=34.064 E(ANGL)=41.918 | | E(DIHE)=11.997 E(IMPR)=7.838 E(VDW )=48.496 E(ELEC)=77.055 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=6.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2376.255 E(kin)=6625.789 temperature=451.520 | | Etotal =-9002.044 grad(E)=33.546 E(BOND)=2162.635 E(ANGL)=1850.483 | | E(DIHE)=2292.696 E(IMPR)=319.204 E(VDW )=225.744 E(ELEC)=-15895.235 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=26.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.052 E(kin)=48.703 temperature=3.319 | | Etotal =129.443 grad(E)=0.251 E(BOND)=39.076 E(ANGL)=44.564 | | E(DIHE)=12.675 E(IMPR)=14.368 E(VDW )=56.687 E(ELEC)=106.375 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2567.798 E(kin)=6673.072 temperature=454.742 | | Etotal =-9240.870 grad(E)=32.759 E(BOND)=2103.513 E(ANGL)=1815.822 | | E(DIHE)=2271.225 E(IMPR)=336.870 E(VDW )=294.699 E(ELEC)=-16100.393 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=23.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.726 E(kin)=6603.234 temperature=449.983 | | Etotal =-9143.960 grad(E)=33.285 E(BOND)=2139.155 E(ANGL)=1813.016 | | E(DIHE)=2288.750 E(IMPR)=317.583 E(VDW )=265.845 E(ELEC)=-16014.488 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=29.873 | | 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)=37.523 E(kin)=53.661 temperature=3.657 | | Etotal =60.424 grad(E)=0.228 E(BOND)=38.036 E(ANGL)=29.868 | | E(DIHE)=10.318 E(IMPR)=13.295 E(VDW )=18.045 E(ELEC)=39.772 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2417.373 E(kin)=6620.150 temperature=451.136 | | Etotal =-9037.523 grad(E)=33.481 E(BOND)=2156.765 E(ANGL)=1841.116 | | E(DIHE)=2291.709 E(IMPR)=318.799 E(VDW )=235.770 E(ELEC)=-15925.048 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=27.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.215 E(kin)=50.934 temperature=3.471 | | Etotal =131.361 grad(E)=0.270 E(BOND)=40.128 E(ANGL)=44.449 | | E(DIHE)=12.248 E(IMPR)=14.125 E(VDW )=52.849 E(ELEC)=107.465 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=4.545 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.03770 -0.02593 -0.01397 ang. mom. [amu A/ps] : -3961.13270 -15862.53852-230846.99590 kin. ener. [Kcal/mol] : 0.67320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2771.296 E(kin)=6319.906 temperature=430.675 | | Etotal =-9091.201 grad(E)=32.470 E(BOND)=2066.082 E(ANGL)=1868.173 | | E(DIHE)=2271.225 E(IMPR)=471.618 E(VDW )=294.699 E(ELEC)=-16100.393 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=23.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3191.582 E(kin)=6302.135 temperature=429.464 | | Etotal =-9493.718 grad(E)=31.806 E(BOND)=2057.930 E(ANGL)=1694.636 | | E(DIHE)=2280.624 E(IMPR)=337.718 E(VDW )=289.070 E(ELEC)=-16202.812 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=33.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3033.800 E(kin)=6288.293 temperature=428.521 | | Etotal =-9322.093 grad(E)=32.352 E(BOND)=2067.876 E(ANGL)=1739.925 | | E(DIHE)=2279.629 E(IMPR)=369.614 E(VDW )=259.789 E(ELEC)=-16083.827 | | E(HARM)=0.000 E(CDIH)=14.210 E(NCS )=0.000 E(NOE )=30.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.949 E(kin)=54.886 temperature=3.740 | | Etotal =102.020 grad(E)=0.353 E(BOND)=43.521 E(ANGL)=30.582 | | E(DIHE)=5.721 E(IMPR)=29.727 E(VDW )=20.117 E(ELEC)=39.026 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3213.109 E(kin)=6161.453 temperature=419.877 | | Etotal =-9374.562 grad(E)=32.200 E(BOND)=2110.466 E(ANGL)=1756.155 | | E(DIHE)=2285.887 E(IMPR)=340.533 E(VDW )=395.429 E(ELEC)=-16308.649 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=25.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3256.868 E(kin)=6236.359 temperature=424.982 | | Etotal =-9493.227 grad(E)=32.041 E(BOND)=2047.140 E(ANGL)=1700.304 | | E(DIHE)=2279.737 E(IMPR)=322.971 E(VDW )=353.005 E(ELEC)=-16238.678 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.798 E(kin)=54.563 temperature=3.718 | | Etotal =67.254 grad(E)=0.186 E(BOND)=41.034 E(ANGL)=33.200 | | E(DIHE)=7.119 E(IMPR)=10.770 E(VDW )=45.940 E(ELEC)=70.381 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=2.961 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3145.334 E(kin)=6262.326 temperature=426.751 | | Etotal =-9407.660 grad(E)=32.196 E(BOND)=2057.508 E(ANGL)=1720.114 | | E(DIHE)=2279.683 E(IMPR)=346.292 E(VDW )=306.397 E(ELEC)=-16161.253 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=28.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.921 E(kin)=60.573 temperature=4.128 | | Etotal =121.603 grad(E)=0.322 E(BOND)=43.548 E(ANGL)=37.566 | | E(DIHE)=6.458 E(IMPR)=32.307 E(VDW )=58.566 E(ELEC)=96.088 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3402.476 E(kin)=6271.231 temperature=427.358 | | Etotal =-9673.707 grad(E)=31.721 E(BOND)=2063.812 E(ANGL)=1687.601 | | E(DIHE)=2284.966 E(IMPR)=343.537 E(VDW )=258.077 E(ELEC)=-16340.527 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=17.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3253.015 E(kin)=6262.609 temperature=426.771 | | Etotal =-9515.623 grad(E)=32.051 E(BOND)=2046.144 E(ANGL)=1725.505 | | E(DIHE)=2286.933 E(IMPR)=330.402 E(VDW )=320.367 E(ELEC)=-16267.132 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=25.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.382 E(kin)=47.388 temperature=3.229 | | Etotal =90.336 grad(E)=0.203 E(BOND)=44.329 E(ANGL)=44.180 | | E(DIHE)=7.139 E(IMPR)=8.091 E(VDW )=43.919 E(ELEC)=47.215 | | E(HARM)=0.000 E(CDIH)=4.682 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 150 steps ----------------------------- | E(kin)+E(total)=-3181.227 E(kin)=6262.420 temperature=426.758 | | Etotal =-9443.648 grad(E)=32.148 E(BOND)=2053.720 E(ANGL)=1721.911 | | E(DIHE)=2282.100 E(IMPR)=340.995 E(VDW )=311.053 E(ELEC)=-16196.546 | | E(HARM)=0.000 E(CDIH)=15.401 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.695 E(kin)=56.521 temperature=3.852 | | Etotal =123.161 grad(E)=0.296 E(BOND)=44.136 E(ANGL)=39.974 | | E(DIHE)=7.515 E(IMPR)=27.817 E(VDW )=54.525 E(ELEC)=96.900 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3276.654 E(kin)=6263.441 temperature=426.827 | | Etotal =-9540.095 grad(E)=31.966 E(BOND)=2044.286 E(ANGL)=1743.512 | | E(DIHE)=2263.054 E(IMPR)=324.853 E(VDW )=388.082 E(ELEC)=-16348.420 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3358.430 E(kin)=6221.370 temperature=423.960 | | Etotal =-9579.800 grad(E)=31.899 E(BOND)=2026.207 E(ANGL)=1698.364 | | E(DIHE)=2275.834 E(IMPR)=334.732 E(VDW )=365.913 E(ELEC)=-16328.832 | | E(HARM)=0.000 E(CDIH)=18.937 E(NCS )=0.000 E(NOE )=29.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.081 E(kin)=37.006 temperature=2.522 | | Etotal =62.628 grad(E)=0.155 E(BOND)=45.753 E(ANGL)=32.787 | | E(DIHE)=9.937 E(IMPR)=8.069 E(VDW )=42.382 E(ELEC)=42.743 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3225.528 E(kin)=6252.158 temperature=426.058 | | Etotal =-9477.686 grad(E)=32.086 E(BOND)=2046.842 E(ANGL)=1716.025 | | E(DIHE)=2280.533 E(IMPR)=339.429 E(VDW )=324.768 E(ELEC)=-16229.617 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=28.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.722 E(kin)=55.266 temperature=3.766 | | Etotal =125.829 grad(E)=0.289 E(BOND)=46.112 E(ANGL)=39.637 | | E(DIHE)=8.626 E(IMPR)=24.576 E(VDW )=56.948 E(ELEC)=103.827 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.02188 0.00025 -0.02944 ang. mom. [amu A/ps] :-109080.59892 129372.24231 -70952.81095 kin. ener. [Kcal/mol] : 0.39576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3502.375 E(kin)=5891.277 temperature=401.466 | | Etotal =-9393.652 grad(E)=31.745 E(BOND)=2009.022 E(ANGL)=1795.278 | | E(DIHE)=2263.054 E(IMPR)=454.794 E(VDW )=388.082 E(ELEC)=-16348.420 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4080.622 E(kin)=5793.815 temperature=394.824 | | Etotal =-9874.436 grad(E)=31.303 E(BOND)=2033.084 E(ANGL)=1619.362 | | E(DIHE)=2271.623 E(IMPR)=336.210 E(VDW )=389.016 E(ELEC)=-16575.911 | | E(HARM)=0.000 E(CDIH)=16.893 E(NCS )=0.000 E(NOE )=35.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3818.706 E(kin)=5939.207 temperature=404.732 | | Etotal =-9757.913 grad(E)=31.566 E(BOND)=2008.873 E(ANGL)=1681.807 | | E(DIHE)=2266.248 E(IMPR)=363.495 E(VDW )=374.793 E(ELEC)=-16507.490 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=36.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.947 E(kin)=52.109 temperature=3.551 | | Etotal =176.068 grad(E)=0.285 E(BOND)=43.335 E(ANGL)=51.516 | | E(DIHE)=8.413 E(IMPR)=29.940 E(VDW )=28.711 E(ELEC)=62.945 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4069.498 E(kin)=5916.537 temperature=403.187 | | Etotal =-9986.035 grad(E)=30.909 E(BOND)=2010.245 E(ANGL)=1614.654 | | E(DIHE)=2275.068 E(IMPR)=328.621 E(VDW )=444.532 E(ELEC)=-16698.630 | | E(HARM)=0.000 E(CDIH)=20.213 E(NCS )=0.000 E(NOE )=19.262 | | 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)=-4046.802 E(kin)=5870.450 temperature=400.047 | | Etotal =-9917.251 grad(E)=31.266 E(BOND)=1997.079 E(ANGL)=1657.003 | | E(DIHE)=2271.425 E(IMPR)=328.009 E(VDW )=401.343 E(ELEC)=-16623.068 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=34.186 | | 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)=17.817 E(kin)=46.390 temperature=3.161 | | Etotal =46.225 grad(E)=0.240 E(BOND)=35.332 E(ANGL)=26.716 | | E(DIHE)=5.266 E(IMPR)=6.792 E(VDW )=20.077 E(ELEC)=27.625 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=8.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3932.754 E(kin)=5904.828 temperature=402.389 | | Etotal =-9837.582 grad(E)=31.416 E(BOND)=2002.976 E(ANGL)=1669.405 | | E(DIHE)=2268.836 E(IMPR)=345.752 E(VDW )=388.068 E(ELEC)=-16565.279 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=35.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.578 E(kin)=60.129 temperature=4.098 | | Etotal =151.379 grad(E)=0.303 E(BOND)=39.974 E(ANGL)=42.868 | | E(DIHE)=7.480 E(IMPR)=28.037 E(VDW )=28.106 E(ELEC)=75.513 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4182.183 E(kin)=5870.634 temperature=400.059 | | Etotal =-10052.818 grad(E)=31.159 E(BOND)=2072.598 E(ANGL)=1570.522 | | E(DIHE)=2279.459 E(IMPR)=342.046 E(VDW )=442.851 E(ELEC)=-16809.182 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=33.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4155.302 E(kin)=5883.419 temperature=400.930 | | Etotal =-10038.721 grad(E)=31.113 E(BOND)=1984.458 E(ANGL)=1618.527 | | E(DIHE)=2281.535 E(IMPR)=322.999 E(VDW )=419.274 E(ELEC)=-16709.543 | | E(HARM)=0.000 E(CDIH)=17.686 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)=39.866 E(kin)=42.140 temperature=2.872 | | Etotal =48.413 grad(E)=0.290 E(BOND)=42.897 E(ANGL)=35.701 | | E(DIHE)=4.304 E(IMPR)=9.093 E(VDW )=23.340 E(ELEC)=42.392 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.031 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4006.937 E(kin)=5897.692 temperature=401.903 | | Etotal =-9904.628 grad(E)=31.315 E(BOND)=1996.804 E(ANGL)=1652.446 | | E(DIHE)=2273.069 E(IMPR)=338.168 E(VDW )=398.470 E(ELEC)=-16613.367 | | E(HARM)=0.000 E(CDIH)=17.463 E(NCS )=0.000 E(NOE )=32.319 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.130 E(kin)=55.715 temperature=3.797 | | Etotal =158.268 grad(E)=0.331 E(BOND)=41.891 E(ANGL)=47.172 | | E(DIHE)=8.906 E(IMPR)=25.820 E(VDW )=30.408 E(ELEC)=95.002 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4252.954 E(kin)=5920.685 temperature=403.470 | | Etotal =-10173.638 grad(E)=30.772 E(BOND)=1945.351 E(ANGL)=1604.094 | | E(DIHE)=2284.763 E(IMPR)=361.846 E(VDW )=460.730 E(ELEC)=-16865.629 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4214.282 E(kin)=5879.513 temperature=400.664 | | Etotal =-10093.794 grad(E)=31.021 E(BOND)=1969.644 E(ANGL)=1622.868 | | E(DIHE)=2283.230 E(IMPR)=351.235 E(VDW )=431.173 E(ELEC)=-16792.475 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=26.309 | | 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)=21.964 E(kin)=42.550 temperature=2.900 | | Etotal =47.259 grad(E)=0.267 E(BOND)=52.216 E(ANGL)=31.968 | | E(DIHE)=8.618 E(IMPR)=9.385 E(VDW )=19.428 E(ELEC)=43.541 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=5.705 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4058.773 E(kin)=5893.147 temperature=401.593 | | Etotal =-9951.920 grad(E)=31.241 E(BOND)=1990.014 E(ANGL)=1645.051 | | E(DIHE)=2275.609 E(IMPR)=341.435 E(VDW )=406.645 E(ELEC)=-16658.144 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=30.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.576 E(kin)=53.317 temperature=3.633 | | Etotal =161.414 grad(E)=0.341 E(BOND)=46.218 E(ANGL)=45.699 | | E(DIHE)=9.869 E(IMPR)=23.538 E(VDW )=31.438 E(ELEC)=115.143 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=7.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.01897 0.05708 0.02571 ang. mom. [amu A/ps] :-151722.99114 211988.43427 46925.40893 kin. ener. [Kcal/mol] : 1.25882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4449.666 E(kin)=5565.476 temperature=379.264 | | Etotal =-10015.141 grad(E)=30.668 E(BOND)=1913.372 E(ANGL)=1649.831 | | E(DIHE)=2284.763 E(IMPR)=506.584 E(VDW )=460.730 E(ELEC)=-16865.629 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4896.472 E(kin)=5488.454 temperature=374.015 | | Etotal =-10384.926 grad(E)=30.430 E(BOND)=1953.099 E(ANGL)=1535.738 | | E(DIHE)=2270.064 E(IMPR)=320.721 E(VDW )=388.484 E(ELEC)=-16900.635 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=34.688 | | 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)=-4726.488 E(kin)=5557.017 temperature=378.688 | | Etotal =-10283.504 grad(E)=30.355 E(BOND)=1852.687 E(ANGL)=1580.987 | | E(DIHE)=2280.541 E(IMPR)=372.029 E(VDW )=387.945 E(ELEC)=-16803.510 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=31.969 | | 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)=129.272 E(kin)=45.885 temperature=3.127 | | Etotal =111.433 grad(E)=0.323 E(BOND)=48.845 E(ANGL)=34.480 | | E(DIHE)=14.387 E(IMPR)=36.659 E(VDW )=42.598 E(ELEC)=42.443 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4953.431 E(kin)=5538.710 temperature=377.440 | | Etotal =-10492.141 grad(E)=29.925 E(BOND)=1850.594 E(ANGL)=1550.604 | | E(DIHE)=2272.399 E(IMPR)=328.796 E(VDW )=513.368 E(ELEC)=-17044.594 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=16.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4938.249 E(kin)=5510.036 temperature=375.486 | | Etotal =-10448.285 grad(E)=30.074 E(BOND)=1838.071 E(ANGL)=1546.460 | | E(DIHE)=2282.668 E(IMPR)=323.881 E(VDW )=472.894 E(ELEC)=-16955.131 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=26.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.004 E(kin)=30.248 temperature=2.061 | | Etotal =36.854 grad(E)=0.122 E(BOND)=32.899 E(ANGL)=31.034 | | E(DIHE)=8.183 E(IMPR)=12.465 E(VDW )=33.837 E(ELEC)=52.703 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=6.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4832.368 E(kin)=5533.526 temperature=377.087 | | Etotal =-10365.895 grad(E)=30.215 E(BOND)=1845.379 E(ANGL)=1563.723 | | E(DIHE)=2281.605 E(IMPR)=347.955 E(VDW )=430.420 E(ELEC)=-16879.320 | | E(HARM)=0.000 E(CDIH)=15.187 E(NCS )=0.000 E(NOE )=29.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.274 E(kin)=45.409 temperature=3.094 | | Etotal =116.944 grad(E)=0.282 E(BOND)=42.279 E(ANGL)=37.068 | | E(DIHE)=11.752 E(IMPR)=36.458 E(VDW )=57.305 E(ELEC)=89.648 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=6.706 | | 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 603792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5118.928 E(kin)=5568.495 temperature=379.470 | | Etotal =-10687.423 grad(E)=29.830 E(BOND)=1822.293 E(ANGL)=1519.442 | | E(DIHE)=2280.219 E(IMPR)=327.249 E(VDW )=452.119 E(ELEC)=-17145.842 | | E(HARM)=0.000 E(CDIH)=24.784 E(NCS )=0.000 E(NOE )=32.313 | | 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)=-5026.582 E(kin)=5524.380 temperature=376.463 | | Etotal =-10550.962 grad(E)=29.971 E(BOND)=1832.012 E(ANGL)=1550.712 | | E(DIHE)=2267.325 E(IMPR)=335.401 E(VDW )=523.834 E(ELEC)=-17106.001 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=30.877 | | 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)=41.329 E(kin)=25.408 temperature=1.731 | | Etotal =54.506 grad(E)=0.237 E(BOND)=43.465 E(ANGL)=30.484 | | E(DIHE)=9.829 E(IMPR)=12.045 E(VDW )=46.224 E(ELEC)=39.974 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4897.106 E(kin)=5530.478 temperature=376.879 | | Etotal =-10427.584 grad(E)=30.133 E(BOND)=1840.923 E(ANGL)=1559.386 | | E(DIHE)=2276.845 E(IMPR)=343.770 E(VDW )=461.558 E(ELEC)=-16954.881 | | E(HARM)=0.000 E(CDIH)=15.084 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.187 E(kin)=40.105 temperature=2.733 | | Etotal =133.112 grad(E)=0.291 E(BOND)=43.141 E(ANGL)=35.544 | | E(DIHE)=13.023 E(IMPR)=31.137 E(VDW )=69.575 E(ELEC)=131.564 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4982.131 E(kin)=5523.391 temperature=376.396 | | Etotal =-10505.522 grad(E)=30.212 E(BOND)=1789.461 E(ANGL)=1565.761 | | E(DIHE)=2278.100 E(IMPR)=371.210 E(VDW )=413.615 E(ELEC)=-16965.141 | | E(HARM)=0.000 E(CDIH)=17.910 E(NCS )=0.000 E(NOE )=23.563 | | 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)=-5079.352 E(kin)=5485.504 temperature=373.814 | | Etotal =-10564.856 grad(E)=29.878 E(BOND)=1808.058 E(ANGL)=1523.604 | | E(DIHE)=2283.752 E(IMPR)=350.889 E(VDW )=470.640 E(ELEC)=-17044.992 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=27.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.122 E(kin)=44.202 temperature=3.012 | | Etotal =85.782 grad(E)=0.283 E(BOND)=34.462 E(ANGL)=32.316 | | E(DIHE)=5.015 E(IMPR)=16.151 E(VDW )=34.588 E(ELEC)=86.640 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4942.667 E(kin)=5519.234 temperature=376.113 | | Etotal =-10461.902 grad(E)=30.070 E(BOND)=1832.707 E(ANGL)=1550.441 | | E(DIHE)=2278.572 E(IMPR)=345.550 E(VDW )=463.829 E(ELEC)=-16977.408 | | E(HARM)=0.000 E(CDIH)=15.198 E(NCS )=0.000 E(NOE )=29.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.630 E(kin)=45.541 temperature=3.103 | | Etotal =136.608 grad(E)=0.310 E(BOND)=43.535 E(ANGL)=38.062 | | E(DIHE)=11.934 E(IMPR)=28.317 E(VDW )=62.809 E(ELEC)=127.988 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.02439 -0.04899 0.00689 ang. mom. [amu A/ps] :-180192.49336 48974.68547 -18554.10690 kin. ener. [Kcal/mol] : 0.89496 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5281.491 E(kin)=5059.483 temperature=344.783 | | Etotal =-10340.974 grad(E)=30.219 E(BOND)=1758.847 E(ANGL)=1612.439 | | E(DIHE)=2278.100 E(IMPR)=519.694 E(VDW )=413.615 E(ELEC)=-16965.141 | | E(HARM)=0.000 E(CDIH)=17.910 E(NCS )=0.000 E(NOE )=23.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5703.392 E(kin)=5132.337 temperature=349.747 | | Etotal =-10835.729 grad(E)=29.439 E(BOND)=1769.444 E(ANGL)=1476.872 | | E(DIHE)=2280.705 E(IMPR)=339.870 E(VDW )=566.377 E(ELEC)=-17330.626 | | E(HARM)=0.000 E(CDIH)=25.619 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5492.042 E(kin)=5188.894 temperature=353.602 | | Etotal =-10680.936 grad(E)=29.775 E(BOND)=1778.300 E(ANGL)=1512.678 | | E(DIHE)=2281.230 E(IMPR)=377.586 E(VDW )=472.954 E(ELEC)=-17150.930 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=30.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.339 E(kin)=40.118 temperature=2.734 | | Etotal =145.126 grad(E)=0.242 E(BOND)=28.837 E(ANGL)=38.937 | | E(DIHE)=6.076 E(IMPR)=35.089 E(VDW )=42.839 E(ELEC)=123.759 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5806.424 E(kin)=5110.097 temperature=348.232 | | Etotal =-10916.522 grad(E)=29.342 E(BOND)=1785.486 E(ANGL)=1493.288 | | E(DIHE)=2285.749 E(IMPR)=332.007 E(VDW )=564.659 E(ELEC)=-17426.702 | | E(HARM)=0.000 E(CDIH)=21.193 E(NCS )=0.000 E(NOE )=27.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5789.801 E(kin)=5148.018 temperature=350.816 | | Etotal =-10937.819 grad(E)=29.360 E(BOND)=1752.923 E(ANGL)=1481.360 | | E(DIHE)=2266.557 E(IMPR)=336.758 E(VDW )=508.825 E(ELEC)=-17331.448 | | E(HARM)=0.000 E(CDIH)=14.813 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 50 steps ----------------------- | E(kin)+E(total)=45.172 E(kin)=39.428 temperature=2.687 | | Etotal =47.264 grad(E)=0.139 E(BOND)=27.172 E(ANGL)=27.619 | | E(DIHE)=7.521 E(IMPR)=15.616 E(VDW )=41.644 E(ELEC)=46.569 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=4.236 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5640.921 E(kin)=5168.456 temperature=352.209 | | Etotal =-10809.377 grad(E)=29.568 E(BOND)=1765.611 E(ANGL)=1497.019 | | E(DIHE)=2273.893 E(IMPR)=357.172 E(VDW )=490.890 E(ELEC)=-17241.189 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=31.617 | | 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 100 steps ----------------------- | E(kin)+E(total)=184.100 E(kin)=44.718 temperature=3.047 | | Etotal =167.764 grad(E)=0.286 E(BOND)=30.756 E(ANGL)=37.211 | | E(DIHE)=10.028 E(IMPR)=33.975 E(VDW )=45.895 E(ELEC)=129.958 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5960.155 E(kin)=5168.296 temperature=352.198 | | Etotal =-11128.451 grad(E)=28.868 E(BOND)=1705.704 E(ANGL)=1455.307 | | E(DIHE)=2271.667 E(IMPR)=325.577 E(VDW )=530.846 E(ELEC)=-17470.636 | | E(HARM)=0.000 E(CDIH)=22.289 E(NCS )=0.000 E(NOE )=30.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5824.332 E(kin)=5156.411 temperature=351.388 | | Etotal =-10980.743 grad(E)=29.307 E(BOND)=1750.104 E(ANGL)=1464.990 | | E(DIHE)=2277.952 E(IMPR)=330.207 E(VDW )=517.615 E(ELEC)=-17368.013 | | E(HARM)=0.000 E(CDIH)=12.977 E(NCS )=0.000 E(NOE )=33.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.577 E(kin)=33.203 temperature=2.263 | | Etotal =76.468 grad(E)=0.169 E(BOND)=32.021 E(ANGL)=27.810 | | E(DIHE)=7.886 E(IMPR)=12.378 E(VDW )=27.579 E(ELEC)=44.506 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=4.816 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5702.058 E(kin)=5164.441 temperature=351.935 | | Etotal =-10866.499 grad(E)=29.481 E(BOND)=1760.442 E(ANGL)=1486.343 | | E(DIHE)=2275.246 E(IMPR)=348.184 E(VDW )=499.798 E(ELEC)=-17283.464 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=32.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.046 E(kin)=41.628 temperature=2.837 | | Etotal =165.040 grad(E)=0.282 E(BOND)=32.029 E(ANGL)=37.535 | | E(DIHE)=9.562 E(IMPR)=31.340 E(VDW )=42.621 E(ELEC)=124.475 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6063.337 E(kin)=5135.363 temperature=349.954 | | Etotal =-11198.700 grad(E)=28.739 E(BOND)=1733.175 E(ANGL)=1430.665 | | E(DIHE)=2275.413 E(IMPR)=349.868 E(VDW )=673.723 E(ELEC)=-17706.826 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=34.304 | | 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)=-6014.836 E(kin)=5147.354 temperature=350.771 | | Etotal =-11162.190 grad(E)=29.091 E(BOND)=1732.147 E(ANGL)=1451.991 | | E(DIHE)=2271.568 E(IMPR)=339.979 E(VDW )=620.301 E(ELEC)=-17614.831 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=24.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.881 E(kin)=35.976 temperature=2.452 | | Etotal =50.610 grad(E)=0.245 E(BOND)=31.737 E(ANGL)=40.268 | | E(DIHE)=7.900 E(IMPR)=19.775 E(VDW )=54.712 E(ELEC)=95.164 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5780.253 E(kin)=5160.169 temperature=351.644 | | Etotal =-10940.422 grad(E)=29.383 E(BOND)=1753.369 E(ANGL)=1477.755 | | E(DIHE)=2274.327 E(IMPR)=346.133 E(VDW )=529.924 E(ELEC)=-17366.305 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=30.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.902 E(kin)=40.963 temperature=2.791 | | Etotal =193.553 grad(E)=0.321 E(BOND)=34.224 E(ANGL)=41.028 | | E(DIHE)=9.312 E(IMPR)=29.104 E(VDW )=69.523 E(ELEC)=185.668 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.03951 -0.02975 0.00896 ang. mom. [amu A/ps] : -35704.89791 44885.47145 -37276.25495 kin. ener. [Kcal/mol] : 0.74311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6224.574 E(kin)=4823.683 temperature=328.714 | | Etotal =-11048.257 grad(E)=28.797 E(BOND)=1700.724 E(ANGL)=1473.612 | | E(DIHE)=2275.413 E(IMPR)=489.815 E(VDW )=673.723 E(ELEC)=-17706.826 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=34.304 | | 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 614960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6695.601 E(kin)=4734.701 temperature=322.650 | | Etotal =-11430.302 grad(E)=28.043 E(BOND)=1698.156 E(ANGL)=1340.635 | | E(DIHE)=2278.612 E(IMPR)=325.610 E(VDW )=640.465 E(ELEC)=-17759.284 | | E(HARM)=0.000 E(CDIH)=18.178 E(NCS )=0.000 E(NOE )=27.326 | | 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)=-6492.325 E(kin)=4824.823 temperature=328.792 | | Etotal =-11317.148 grad(E)=28.483 E(BOND)=1702.055 E(ANGL)=1386.871 | | E(DIHE)=2288.443 E(IMPR)=353.888 E(VDW )=653.473 E(ELEC)=-17747.113 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=29.193 | | 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)=143.384 E(kin)=42.938 temperature=2.926 | | Etotal =131.894 grad(E)=0.391 E(BOND)=40.404 E(ANGL)=40.915 | | E(DIHE)=7.006 E(IMPR)=36.090 E(VDW )=22.614 E(ELEC)=41.868 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=4.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6758.862 E(kin)=4765.793 temperature=324.769 | | Etotal =-11524.655 grad(E)=28.083 E(BOND)=1670.018 E(ANGL)=1338.339 | | E(DIHE)=2273.537 E(IMPR)=313.572 E(VDW )=597.515 E(ELEC)=-17768.160 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=34.050 | | 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)=-6748.630 E(kin)=4778.272 temperature=325.619 | | Etotal =-11526.902 grad(E)=28.064 E(BOND)=1669.296 E(ANGL)=1357.769 | | E(DIHE)=2282.193 E(IMPR)=316.009 E(VDW )=579.633 E(ELEC)=-17776.562 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=30.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.969 E(kin)=30.071 temperature=2.049 | | Etotal =43.487 grad(E)=0.241 E(BOND)=42.309 E(ANGL)=27.996 | | E(DIHE)=6.826 E(IMPR)=9.622 E(VDW )=29.234 E(ELEC)=42.612 | | E(HARM)=0.000 E(CDIH)=2.969 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6620.478 E(kin)=4801.548 temperature=327.205 | | Etotal =-11422.025 grad(E)=28.274 E(BOND)=1685.675 E(ANGL)=1372.320 | | E(DIHE)=2285.318 E(IMPR)=334.949 E(VDW )=616.553 E(ELEC)=-17761.838 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=30.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.835 E(kin)=43.769 temperature=2.983 | | Etotal =143.676 grad(E)=0.387 E(BOND)=44.492 E(ANGL)=37.956 | | E(DIHE)=7.590 E(IMPR)=32.500 E(VDW )=45.234 E(ELEC)=44.734 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6831.843 E(kin)=4760.773 temperature=324.427 | | Etotal =-11592.616 grad(E)=28.141 E(BOND)=1702.952 E(ANGL)=1307.117 | | E(DIHE)=2292.280 E(IMPR)=335.364 E(VDW )=736.361 E(ELEC)=-17998.097 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=22.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6789.446 E(kin)=4778.310 temperature=325.622 | | Etotal =-11567.756 grad(E)=28.045 E(BOND)=1670.912 E(ANGL)=1349.724 | | E(DIHE)=2277.185 E(IMPR)=313.135 E(VDW )=661.474 E(ELEC)=-17881.735 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.101 E(kin)=25.874 temperature=1.763 | | Etotal =33.488 grad(E)=0.164 E(BOND)=31.341 E(ANGL)=32.993 | | E(DIHE)=5.627 E(IMPR)=10.799 E(VDW )=48.452 E(ELEC)=67.729 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=3.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6676.800 E(kin)=4793.802 temperature=326.678 | | Etotal =-11470.602 grad(E)=28.197 E(BOND)=1680.754 E(ANGL)=1364.788 | | E(DIHE)=2282.607 E(IMPR)=327.677 E(VDW )=631.527 E(ELEC)=-17801.804 | | E(HARM)=0.000 E(CDIH)=13.763 E(NCS )=0.000 E(NOE )=30.085 | | 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)=157.612 E(kin)=40.253 temperature=2.743 | | Etotal =137.314 grad(E)=0.347 E(BOND)=41.177 E(ANGL)=37.904 | | E(DIHE)=7.979 E(IMPR)=29.134 E(VDW )=50.942 E(ELEC)=77.831 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=4.515 | | 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 619605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6929.113 E(kin)=4762.472 temperature=324.543 | | Etotal =-11691.585 grad(E)=27.904 E(BOND)=1662.957 E(ANGL)=1331.279 | | E(DIHE)=2255.301 E(IMPR)=345.844 E(VDW )=617.544 E(ELEC)=-17947.291 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=32.484 | | 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)=-6874.823 E(kin)=4781.464 temperature=325.837 | | Etotal =-11656.288 grad(E)=27.917 E(BOND)=1657.641 E(ANGL)=1352.909 | | E(DIHE)=2277.823 E(IMPR)=326.359 E(VDW )=656.174 E(ELEC)=-17968.727 | | E(HARM)=0.000 E(CDIH)=11.984 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)=23.695 E(kin)=22.380 temperature=1.525 | | Etotal =33.480 grad(E)=0.163 E(BOND)=27.188 E(ANGL)=25.161 | | E(DIHE)=10.472 E(IMPR)=15.567 E(VDW )=52.274 E(ELEC)=43.418 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6726.306 E(kin)=4790.717 temperature=326.467 | | Etotal =-11517.024 grad(E)=28.127 E(BOND)=1674.976 E(ANGL)=1361.818 | | E(DIHE)=2281.411 E(IMPR)=327.348 E(VDW )=637.688 E(ELEC)=-17843.534 | | E(HARM)=0.000 E(CDIH)=13.318 E(NCS )=0.000 E(NOE )=29.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.629 E(kin)=37.000 temperature=2.521 | | Etotal =144.521 grad(E)=0.334 E(BOND)=39.454 E(ANGL)=35.529 | | E(DIHE)=8.913 E(IMPR)=26.410 E(VDW )=52.377 E(ELEC)=101.188 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.00912 0.01254 -0.00747 ang. mom. [amu A/ps] : 63797.38550 -31141.25438 197115.87482 kin. ener. [Kcal/mol] : 0.08717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7132.802 E(kin)=4405.856 temperature=300.241 | | Etotal =-11538.658 grad(E)=28.180 E(BOND)=1636.029 E(ANGL)=1376.609 | | E(DIHE)=2255.301 E(IMPR)=480.369 E(VDW )=617.544 E(ELEC)=-17947.291 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=32.484 | | 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 621419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7532.172 E(kin)=4424.138 temperature=301.487 | | Etotal =-11956.309 grad(E)=27.229 E(BOND)=1654.801 E(ANGL)=1290.130 | | E(DIHE)=2276.866 E(IMPR)=326.037 E(VDW )=685.696 E(ELEC)=-18232.666 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=30.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7364.308 E(kin)=4451.497 temperature=303.351 | | Etotal =-11815.805 grad(E)=27.432 E(BOND)=1607.667 E(ANGL)=1339.727 | | E(DIHE)=2275.703 E(IMPR)=339.477 E(VDW )=664.721 E(ELEC)=-18089.148 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=34.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.740 E(kin)=40.376 temperature=2.751 | | Etotal =113.950 grad(E)=0.267 E(BOND)=40.690 E(ANGL)=21.279 | | E(DIHE)=9.082 E(IMPR)=35.581 E(VDW )=23.031 E(ELEC)=68.203 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7591.254 E(kin)=4378.983 temperature=298.409 | | Etotal =-11970.237 grad(E)=27.248 E(BOND)=1599.648 E(ANGL)=1317.840 | | E(DIHE)=2277.397 E(IMPR)=299.318 E(VDW )=660.483 E(ELEC)=-18167.963 | | E(HARM)=0.000 E(CDIH)=17.063 E(NCS )=0.000 E(NOE )=25.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7599.778 E(kin)=4408.351 temperature=300.411 | | Etotal =-12008.129 grad(E)=27.087 E(BOND)=1580.545 E(ANGL)=1292.906 | | E(DIHE)=2278.582 E(IMPR)=312.402 E(VDW )=625.874 E(ELEC)=-18141.785 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=30.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.017 E(kin)=28.493 temperature=1.942 | | Etotal =28.452 grad(E)=0.118 E(BOND)=26.832 E(ANGL)=22.425 | | E(DIHE)=5.530 E(IMPR)=12.399 E(VDW )=36.459 E(ELEC)=41.733 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=2.799 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7482.043 E(kin)=4429.924 temperature=301.881 | | Etotal =-11911.967 grad(E)=27.260 E(BOND)=1594.106 E(ANGL)=1316.316 | | E(DIHE)=2277.142 E(IMPR)=325.939 E(VDW )=645.297 E(ELEC)=-18115.466 | | E(HARM)=0.000 E(CDIH)=12.274 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 100 steps ----------------------- | E(kin)+E(total)=146.918 E(kin)=41.066 temperature=2.798 | | Etotal =127.060 grad(E)=0.269 E(BOND)=37.037 E(ANGL)=32.030 | | E(DIHE)=7.655 E(IMPR)=29.886 E(VDW )=36.154 E(ELEC)=62.364 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.242 | | 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 622978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7718.640 E(kin)=4377.168 temperature=298.286 | | Etotal =-12095.808 grad(E)=27.011 E(BOND)=1597.201 E(ANGL)=1267.821 | | E(DIHE)=2298.245 E(IMPR)=306.161 E(VDW )=688.212 E(ELEC)=-18299.045 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=28.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7666.604 E(kin)=4417.885 temperature=301.060 | | Etotal =-12084.490 grad(E)=26.981 E(BOND)=1587.422 E(ANGL)=1279.925 | | E(DIHE)=2281.541 E(IMPR)=297.976 E(VDW )=706.843 E(ELEC)=-18283.031 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=30.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.921 E(kin)=21.375 temperature=1.457 | | Etotal =33.712 grad(E)=0.116 E(BOND)=28.277 E(ANGL)=24.627 | | E(DIHE)=7.279 E(IMPR)=13.631 E(VDW )=31.543 E(ELEC)=55.389 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=3.785 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7543.563 E(kin)=4425.911 temperature=301.607 | | Etotal =-11969.474 grad(E)=27.167 E(BOND)=1591.878 E(ANGL)=1304.186 | | E(DIHE)=2278.609 E(IMPR)=316.618 E(VDW )=665.812 E(ELEC)=-18171.321 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=31.808 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.631 E(kin)=36.177 temperature=2.465 | | Etotal =133.251 grad(E)=0.265 E(BOND)=34.510 E(ANGL)=34.357 | | E(DIHE)=7.812 E(IMPR)=28.829 E(VDW )=45.220 E(ELEC)=99.273 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7715.902 E(kin)=4440.864 temperature=302.626 | | Etotal =-12156.766 grad(E)=26.477 E(BOND)=1593.441 E(ANGL)=1294.722 | | E(DIHE)=2260.100 E(IMPR)=289.960 E(VDW )=753.319 E(ELEC)=-18402.595 | | E(HARM)=0.000 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=34.924 | | 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)=-7734.895 E(kin)=4402.234 temperature=299.994 | | Etotal =-12137.129 grad(E)=26.888 E(BOND)=1584.433 E(ANGL)=1280.167 | | E(DIHE)=2284.751 E(IMPR)=304.047 E(VDW )=735.836 E(ELEC)=-18373.762 | | E(HARM)=0.000 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=32.073 | | 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)=20.177 E(kin)=28.224 temperature=1.923 | | Etotal =32.912 grad(E)=0.185 E(BOND)=21.454 E(ANGL)=19.373 | | E(DIHE)=13.512 E(IMPR)=12.555 E(VDW )=36.192 E(ELEC)=38.242 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7591.396 E(kin)=4419.992 temperature=301.204 | | Etotal =-12011.388 grad(E)=27.097 E(BOND)=1590.017 E(ANGL)=1298.181 | | E(DIHE)=2280.144 E(IMPR)=313.475 E(VDW )=683.318 E(ELEC)=-18221.932 | | E(HARM)=0.000 E(CDIH)=13.534 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)=154.136 E(kin)=35.859 temperature=2.444 | | Etotal =137.324 grad(E)=0.275 E(BOND)=31.917 E(ANGL)=32.974 | | E(DIHE)=9.924 E(IMPR)=26.313 E(VDW )=52.730 E(ELEC)=124.262 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.04658 0.05718 -0.00248 ang. mom. [amu A/ps] :-249560.33222 18957.70111 122420.48020 kin. ener. [Kcal/mol] : 1.60190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8039.541 E(kin)=4011.385 temperature=273.359 | | Etotal =-12050.926 grad(E)=26.762 E(BOND)=1566.185 E(ANGL)=1338.099 | | E(DIHE)=2260.100 E(IMPR)=379.679 E(VDW )=753.319 E(ELEC)=-18402.595 | | E(HARM)=0.000 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=34.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8504.204 E(kin)=4035.858 temperature=275.027 | | Etotal =-12540.062 grad(E)=25.986 E(BOND)=1559.308 E(ANGL)=1190.211 | | E(DIHE)=2275.903 E(IMPR)=272.745 E(VDW )=747.212 E(ELEC)=-18628.336 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=28.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8320.242 E(kin)=4092.905 temperature=278.914 | | Etotal =-12413.147 grad(E)=26.039 E(BOND)=1529.077 E(ANGL)=1218.651 | | E(DIHE)=2279.141 E(IMPR)=297.272 E(VDW )=730.298 E(ELEC)=-18510.770 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=28.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.388 E(kin)=34.836 temperature=2.374 | | Etotal =127.504 grad(E)=0.257 E(BOND)=29.653 E(ANGL)=34.330 | | E(DIHE)=7.006 E(IMPR)=23.175 E(VDW )=14.652 E(ELEC)=60.850 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8568.451 E(kin)=4049.318 temperature=275.944 | | Etotal =-12617.769 grad(E)=25.786 E(BOND)=1533.997 E(ANGL)=1158.352 | | E(DIHE)=2287.326 E(IMPR)=276.144 E(VDW )=781.402 E(ELEC)=-18690.604 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=29.313 | | 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)=-8533.952 E(kin)=4043.788 temperature=275.567 | | Etotal =-12577.741 grad(E)=25.742 E(BOND)=1505.321 E(ANGL)=1175.874 | | E(DIHE)=2277.260 E(IMPR)=275.825 E(VDW )=777.130 E(ELEC)=-18634.435 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=33.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.702 E(kin)=26.292 temperature=1.792 | | Etotal =30.694 grad(E)=0.170 E(BOND)=28.677 E(ANGL)=21.926 | | E(DIHE)=4.588 E(IMPR)=7.306 E(VDW )=13.217 E(ELEC)=30.265 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8427.097 E(kin)=4068.347 temperature=277.241 | | Etotal =-12495.444 grad(E)=25.891 E(BOND)=1517.199 E(ANGL)=1197.263 | | E(DIHE)=2278.201 E(IMPR)=286.548 E(VDW )=753.714 E(ELEC)=-18572.602 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=30.877 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.676 E(kin)=39.440 temperature=2.688 | | Etotal =123.986 grad(E)=0.264 E(BOND)=31.495 E(ANGL)=35.876 | | E(DIHE)=5.996 E(IMPR)=20.254 E(VDW )=27.258 E(ELEC)=78.311 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8673.247 E(kin)=4056.268 temperature=276.418 | | Etotal =-12729.516 grad(E)=25.412 E(BOND)=1487.507 E(ANGL)=1169.483 | | E(DIHE)=2253.537 E(IMPR)=273.967 E(VDW )=765.658 E(ELEC)=-18723.720 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=32.375 | | 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)=-8621.784 E(kin)=4047.566 temperature=275.825 | | Etotal =-12669.350 grad(E)=25.614 E(BOND)=1493.900 E(ANGL)=1170.873 | | E(DIHE)=2273.168 E(IMPR)=283.745 E(VDW )=777.174 E(ELEC)=-18711.276 | | E(HARM)=0.000 E(CDIH)=11.016 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.331 E(kin)=26.627 temperature=1.814 | | Etotal =49.432 grad(E)=0.231 E(BOND)=28.907 E(ANGL)=26.516 | | E(DIHE)=10.187 E(IMPR)=9.447 E(VDW )=12.195 E(ELEC)=34.994 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8491.993 E(kin)=4061.420 temperature=276.769 | | Etotal =-12553.413 grad(E)=25.798 E(BOND)=1509.432 E(ANGL)=1188.466 | | E(DIHE)=2276.523 E(IMPR)=285.614 E(VDW )=761.534 E(ELEC)=-18618.827 | | E(HARM)=0.000 E(CDIH)=12.576 E(NCS )=0.000 E(NOE )=31.268 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.775 E(kin)=37.004 temperature=2.522 | | Etotal =133.355 grad(E)=0.285 E(BOND)=32.565 E(ANGL)=35.316 | | E(DIHE)=8.012 E(IMPR)=17.464 E(VDW )=25.830 E(ELEC)=93.649 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=3.249 | | 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 631780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8738.853 E(kin)=4070.511 temperature=277.388 | | Etotal =-12809.364 grad(E)=25.663 E(BOND)=1497.843 E(ANGL)=1176.914 | | E(DIHE)=2252.874 E(IMPR)=280.187 E(VDW )=794.109 E(ELEC)=-18848.570 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8661.960 E(kin)=4045.441 temperature=275.680 | | Etotal =-12707.401 grad(E)=25.532 E(BOND)=1495.622 E(ANGL)=1182.477 | | E(DIHE)=2261.625 E(IMPR)=281.468 E(VDW )=824.063 E(ELEC)=-18793.694 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=28.623 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.071 E(kin)=37.076 temperature=2.527 | | Etotal =55.022 grad(E)=0.199 E(BOND)=25.862 E(ANGL)=22.796 | | E(DIHE)=6.556 E(IMPR)=13.189 E(VDW )=33.555 E(ELEC)=54.278 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=3.509 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8534.485 E(kin)=4057.425 temperature=276.497 | | Etotal =-12591.910 grad(E)=25.732 E(BOND)=1505.980 E(ANGL)=1186.969 | | E(DIHE)=2272.799 E(IMPR)=284.577 E(VDW )=777.166 E(ELEC)=-18662.544 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=30.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.703 E(kin)=37.663 temperature=2.567 | | Etotal =136.164 grad(E)=0.290 E(BOND)=31.596 E(ANGL)=32.742 | | E(DIHE)=10.025 E(IMPR)=16.597 E(VDW )=38.923 E(ELEC)=114.226 | | E(HARM)=0.000 E(CDIH)=3.352 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.00114 0.00604 -0.01022 ang. mom. [amu A/ps] : 119015.74624 101948.74272 169662.41195 kin. ener. [Kcal/mol] : 0.04181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9071.710 E(kin)=3634.998 temperature=247.710 | | Etotal =-12706.708 grad(E)=26.121 E(BOND)=1474.539 E(ANGL)=1220.437 | | E(DIHE)=2252.874 E(IMPR)=362.623 E(VDW )=794.109 E(ELEC)=-18848.570 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9466.743 E(kin)=3658.627 temperature=249.320 | | Etotal =-13125.370 grad(E)=25.193 E(BOND)=1431.995 E(ANGL)=1074.685 | | E(DIHE)=2252.625 E(IMPR)=297.001 E(VDW )=836.510 E(ELEC)=-19057.928 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=29.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9304.771 E(kin)=3717.305 temperature=253.319 | | Etotal =-13022.077 grad(E)=25.125 E(BOND)=1449.354 E(ANGL)=1104.197 | | E(DIHE)=2256.954 E(IMPR)=283.565 E(VDW )=837.986 E(ELEC)=-18996.586 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=29.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.212 E(kin)=32.934 temperature=2.244 | | Etotal =103.732 grad(E)=0.336 E(BOND)=26.971 E(ANGL)=37.896 | | E(DIHE)=4.602 E(IMPR)=15.285 E(VDW )=19.788 E(ELEC)=71.255 | | E(HARM)=0.000 E(CDIH)=3.095 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 634820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9538.607 E(kin)=3656.635 temperature=249.184 | | Etotal =-13195.242 grad(E)=24.859 E(BOND)=1446.984 E(ANGL)=1074.117 | | E(DIHE)=2262.843 E(IMPR)=261.986 E(VDW )=862.645 E(ELEC)=-19137.638 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=26.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9513.485 E(kin)=3677.265 temperature=250.590 | | Etotal =-13190.750 grad(E)=24.763 E(BOND)=1432.277 E(ANGL)=1071.910 | | E(DIHE)=2267.242 E(IMPR)=260.737 E(VDW )=895.575 E(ELEC)=-19155.979 | | E(HARM)=0.000 E(CDIH)=10.768 E(NCS )=0.000 E(NOE )=26.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.850 E(kin)=20.209 temperature=1.377 | | Etotal =33.696 grad(E)=0.228 E(BOND)=21.525 E(ANGL)=18.373 | | E(DIHE)=5.736 E(IMPR)=8.430 E(VDW )=25.195 E(ELEC)=48.333 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9409.128 E(kin)=3697.285 temperature=251.955 | | Etotal =-13106.413 grad(E)=24.944 E(BOND)=1440.816 E(ANGL)=1088.054 | | E(DIHE)=2262.098 E(IMPR)=272.151 E(VDW )=866.780 E(ELEC)=-19076.282 | | E(HARM)=0.000 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=27.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.926 E(kin)=33.872 temperature=2.308 | | Etotal =114.283 grad(E)=0.339 E(BOND)=25.851 E(ANGL)=33.874 | | E(DIHE)=7.314 E(IMPR)=16.811 E(VDW )=36.637 E(ELEC)=100.290 | | E(HARM)=0.000 E(CDIH)=2.951 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 | ------------------------------------------------------------------------------- NBONDS: found 636371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9552.025 E(kin)=3703.515 temperature=252.379 | | Etotal =-13255.539 grad(E)=24.479 E(BOND)=1442.135 E(ANGL)=1095.779 | | E(DIHE)=2262.244 E(IMPR)=254.609 E(VDW )=967.160 E(ELEC)=-19324.593 | | E(HARM)=0.000 E(CDIH)=16.382 E(NCS )=0.000 E(NOE )=30.745 | | 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)=-9560.011 E(kin)=3670.620 temperature=250.137 | | Etotal =-13230.632 grad(E)=24.665 E(BOND)=1428.526 E(ANGL)=1076.222 | | E(DIHE)=2263.019 E(IMPR)=254.478 E(VDW )=930.661 E(ELEC)=-19227.371 | | E(HARM)=0.000 E(CDIH)=11.891 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)=13.014 E(kin)=20.357 temperature=1.387 | | Etotal =21.897 grad(E)=0.163 E(BOND)=23.208 E(ANGL)=18.004 | | E(DIHE)=3.547 E(IMPR)=7.642 E(VDW )=41.949 E(ELEC)=53.995 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=2.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9459.423 E(kin)=3688.397 temperature=251.349 | | Etotal =-13147.819 grad(E)=24.851 E(BOND)=1436.719 E(ANGL)=1084.110 | | E(DIHE)=2262.405 E(IMPR)=266.260 E(VDW )=888.074 E(ELEC)=-19126.645 | | E(HARM)=0.000 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=29.280 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.348 E(kin)=32.573 temperature=2.220 | | Etotal =110.886 grad(E)=0.321 E(BOND)=25.664 E(ANGL)=30.069 | | E(DIHE)=6.329 E(IMPR)=16.652 E(VDW )=48.870 E(ELEC)=112.916 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=4.319 | | 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 638513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9644.968 E(kin)=3717.477 temperature=253.331 | | Etotal =-13362.445 grad(E)=24.404 E(BOND)=1438.043 E(ANGL)=1055.039 | | E(DIHE)=2263.308 E(IMPR)=258.994 E(VDW )=941.764 E(ELEC)=-19360.141 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=27.441 | | 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)=-9602.613 E(kin)=3680.702 temperature=250.824 | | Etotal =-13283.315 grad(E)=24.608 E(BOND)=1430.463 E(ANGL)=1074.952 | | E(DIHE)=2266.966 E(IMPR)=263.862 E(VDW )=950.851 E(ELEC)=-19311.048 | | E(HARM)=0.000 E(CDIH)=11.755 E(NCS )=0.000 E(NOE )=28.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.478 E(kin)=25.475 temperature=1.736 | | Etotal =31.245 grad(E)=0.220 E(BOND)=27.982 E(ANGL)=19.304 | | E(DIHE)=5.646 E(IMPR)=9.732 E(VDW )=8.231 E(ELEC)=29.264 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9495.220 E(kin)=3686.473 temperature=251.218 | | Etotal =-13181.693 grad(E)=24.790 E(BOND)=1435.155 E(ANGL)=1081.820 | | E(DIHE)=2263.545 E(IMPR)=265.660 E(VDW )=903.768 E(ELEC)=-19172.746 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=29.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.917 E(kin)=31.131 temperature=2.121 | | Etotal =113.614 grad(E)=0.317 E(BOND)=26.402 E(ANGL)=28.053 | | E(DIHE)=6.474 E(IMPR)=15.255 E(VDW )=50.468 E(ELEC)=127.092 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.01183 0.00849 -0.01299 ang. mom. [amu A/ps] : 92352.74765-178399.15438 -37446.33896 kin. ener. [Kcal/mol] : 0.11195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9932.586 E(kin)=3333.004 temperature=227.130 | | Etotal =-13265.590 grad(E)=25.198 E(BOND)=1414.861 E(ANGL)=1093.845 | | E(DIHE)=2263.308 E(IMPR)=340.225 E(VDW )=941.764 E(ELEC)=-19360.141 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=27.441 | | 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 640002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10328.431 E(kin)=3302.382 temperature=225.044 | | Etotal =-13630.813 grad(E)=24.116 E(BOND)=1357.570 E(ANGL)=1029.490 | | E(DIHE)=2264.238 E(IMPR)=261.843 E(VDW )=1014.670 E(ELEC)=-19608.606 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10179.971 E(kin)=3349.248 temperature=228.237 | | Etotal =-13529.219 grad(E)=24.429 E(BOND)=1384.256 E(ANGL)=1026.671 | | E(DIHE)=2268.751 E(IMPR)=274.245 E(VDW )=956.824 E(ELEC)=-19484.415 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=30.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.218 E(kin)=29.425 temperature=2.005 | | Etotal =104.273 grad(E)=0.291 E(BOND)=28.558 E(ANGL)=23.049 | | E(DIHE)=3.395 E(IMPR)=11.610 E(VDW )=23.034 E(ELEC)=81.144 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=1.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10384.063 E(kin)=3328.391 temperature=226.816 | | Etotal =-13712.453 grad(E)=23.973 E(BOND)=1334.881 E(ANGL)=973.184 | | E(DIHE)=2275.616 E(IMPR)=257.900 E(VDW )=1000.013 E(ELEC)=-19595.927 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=30.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10366.112 E(kin)=3308.739 temperature=225.477 | | Etotal =-13674.850 grad(E)=24.076 E(BOND)=1363.171 E(ANGL)=982.398 | | E(DIHE)=2274.073 E(IMPR)=257.546 E(VDW )=1005.264 E(ELEC)=-19601.728 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=32.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.491 E(kin)=22.899 temperature=1.560 | | Etotal =27.709 grad(E)=0.267 E(BOND)=22.072 E(ANGL)=21.467 | | E(DIHE)=5.631 E(IMPR)=8.905 E(VDW )=15.787 E(ELEC)=24.900 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=6.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10273.041 E(kin)=3328.993 temperature=226.857 | | Etotal =-13602.035 grad(E)=24.253 E(BOND)=1373.714 E(ANGL)=1004.534 | | E(DIHE)=2271.412 E(IMPR)=265.896 E(VDW )=981.044 E(ELEC)=-19543.072 | | E(HARM)=0.000 E(CDIH)=12.912 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)=128.232 E(kin)=33.247 temperature=2.266 | | Etotal =105.463 grad(E)=0.330 E(BOND)=27.613 E(ANGL)=31.402 | | E(DIHE)=5.357 E(IMPR)=13.295 E(VDW )=31.249 E(ELEC)=83.921 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10485.662 E(kin)=3272.707 temperature=223.021 | | Etotal =-13758.368 grad(E)=24.191 E(BOND)=1369.838 E(ANGL)=971.804 | | E(DIHE)=2254.875 E(IMPR)=249.333 E(VDW )=1058.461 E(ELEC)=-19707.156 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=34.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10431.442 E(kin)=3314.109 temperature=225.843 | | Etotal =-13745.552 grad(E)=23.984 E(BOND)=1353.479 E(ANGL)=982.924 | | E(DIHE)=2266.442 E(IMPR)=249.070 E(VDW )=1037.762 E(ELEC)=-19673.471 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=27.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.895 E(kin)=28.544 temperature=1.945 | | Etotal =50.108 grad(E)=0.331 E(BOND)=23.070 E(ANGL)=21.943 | | E(DIHE)=6.634 E(IMPR)=8.447 E(VDW )=18.209 E(ELEC)=46.659 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10325.842 E(kin)=3324.032 temperature=226.519 | | Etotal =-13649.874 grad(E)=24.163 E(BOND)=1366.969 E(ANGL)=997.331 | | E(DIHE)=2269.755 E(IMPR)=260.287 E(VDW )=999.950 E(ELEC)=-19586.538 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=30.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.749 E(kin)=32.523 temperature=2.216 | | Etotal =113.265 grad(E)=0.354 E(BOND)=27.870 E(ANGL)=30.359 | | E(DIHE)=6.268 E(IMPR)=14.302 E(VDW )=38.424 E(ELEC)=95.914 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=5.318 | | 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 645334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10518.684 E(kin)=3289.336 temperature=224.155 | | Etotal =-13808.020 grad(E)=24.088 E(BOND)=1321.608 E(ANGL)=994.016 | | E(DIHE)=2249.833 E(IMPR)=254.462 E(VDW )=1041.525 E(ELEC)=-19720.211 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=37.534 | | 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)=-10524.991 E(kin)=3306.434 temperature=225.320 | | Etotal =-13831.425 grad(E)=23.768 E(BOND)=1341.015 E(ANGL)=964.081 | | E(DIHE)=2255.336 E(IMPR)=263.379 E(VDW )=1069.211 E(ELEC)=-19769.322 | | E(HARM)=0.000 E(CDIH)=14.324 E(NCS )=0.000 E(NOE )=30.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.763 E(kin)=23.833 temperature=1.624 | | Etotal =26.689 grad(E)=0.317 E(BOND)=21.800 E(ANGL)=28.124 | | E(DIHE)=8.227 E(IMPR)=9.928 E(VDW )=10.049 E(ELEC)=25.828 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10375.629 E(kin)=3319.633 temperature=226.219 | | Etotal =-13695.261 grad(E)=24.064 E(BOND)=1360.480 E(ANGL)=989.018 | | E(DIHE)=2266.150 E(IMPR)=261.060 E(VDW )=1017.265 E(ELEC)=-19632.234 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=30.333 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.607 E(kin)=31.518 temperature=2.148 | | Etotal =126.412 grad(E)=0.385 E(BOND)=28.769 E(ANGL)=33.110 | | E(DIHE)=9.240 E(IMPR)=13.410 E(VDW )=45.078 E(ELEC)=115.459 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=4.781 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00027 0.00894 0.02876 ang. mom. [amu A/ps] : 14341.03562 -26181.32643 -48818.32823 kin. ener. [Kcal/mol] : 0.26682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10853.070 E(kin)=2917.383 temperature=198.807 | | Etotal =-13770.453 grad(E)=24.298 E(BOND)=1301.872 E(ANGL)=1032.241 | | E(DIHE)=2249.833 E(IMPR)=273.540 E(VDW )=1041.525 E(ELEC)=-19720.211 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=37.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11266.107 E(kin)=2942.485 temperature=200.518 | | Etotal =-14208.593 grad(E)=22.734 E(BOND)=1261.801 E(ANGL)=892.160 | | E(DIHE)=2258.433 E(IMPR)=225.673 E(VDW )=1030.734 E(ELEC)=-19914.782 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=29.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11088.782 E(kin)=2985.187 temperature=203.428 | | Etotal =-14073.969 grad(E)=23.053 E(BOND)=1278.522 E(ANGL)=925.761 | | E(DIHE)=2253.263 E(IMPR)=243.361 E(VDW )=1000.611 E(ELEC)=-19818.347 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=28.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.365 E(kin)=29.032 temperature=1.978 | | Etotal =110.408 grad(E)=0.335 E(BOND)=22.529 E(ANGL)=33.965 | | E(DIHE)=5.464 E(IMPR)=11.868 E(VDW )=24.409 E(ELEC)=78.043 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11321.432 E(kin)=2963.662 temperature=201.961 | | Etotal =-14285.094 grad(E)=22.545 E(BOND)=1262.149 E(ANGL)=871.361 | | E(DIHE)=2275.086 E(IMPR)=227.127 E(VDW )=1049.170 E(ELEC)=-20014.241 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=31.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11273.200 E(kin)=2941.822 temperature=200.473 | | Etotal =-14215.022 grad(E)=22.747 E(BOND)=1259.078 E(ANGL)=915.936 | | E(DIHE)=2267.651 E(IMPR)=225.939 E(VDW )=1076.050 E(ELEC)=-19999.784 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=29.846 | | 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)=22.246 E(kin)=21.724 temperature=1.480 | | Etotal =35.159 grad(E)=0.215 E(BOND)=19.895 E(ANGL)=23.217 | | E(DIHE)=6.071 E(IMPR)=8.109 E(VDW )=21.971 E(ELEC)=38.073 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=3.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11180.991 E(kin)=2963.504 temperature=201.950 | | Etotal =-14144.495 grad(E)=22.900 E(BOND)=1268.800 E(ANGL)=920.848 | | E(DIHE)=2260.457 E(IMPR)=234.650 E(VDW )=1038.331 E(ELEC)=-19909.065 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=28.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.943 E(kin)=33.579 temperature=2.288 | | Etotal =108.107 grad(E)=0.320 E(BOND)=23.371 E(ANGL)=29.504 | | E(DIHE)=9.226 E(IMPR)=13.386 E(VDW )=44.295 E(ELEC)=109.544 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11347.819 E(kin)=2941.440 temperature=200.447 | | Etotal =-14289.259 grad(E)=22.476 E(BOND)=1281.697 E(ANGL)=933.409 | | E(DIHE)=2259.596 E(IMPR)=214.194 E(VDW )=1104.764 E(ELEC)=-20129.857 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11366.698 E(kin)=2937.368 temperature=200.169 | | Etotal =-14304.066 grad(E)=22.603 E(BOND)=1258.991 E(ANGL)=894.283 | | E(DIHE)=2263.519 E(IMPR)=226.265 E(VDW )=1082.411 E(ELEC)=-20070.184 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.225 E(kin)=23.168 temperature=1.579 | | Etotal =23.248 grad(E)=0.188 E(BOND)=22.290 E(ANGL)=23.227 | | E(DIHE)=4.816 E(IMPR)=7.095 E(VDW )=23.568 E(ELEC)=37.724 | | E(HARM)=0.000 E(CDIH)=2.337 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 150 steps ----------------------------- | E(kin)+E(total)=-11242.893 E(kin)=2954.792 temperature=201.357 | | Etotal =-14197.686 grad(E)=22.801 E(BOND)=1265.530 E(ANGL)=911.993 | | E(DIHE)=2261.478 E(IMPR)=231.855 E(VDW )=1053.024 E(ELEC)=-19962.772 | | E(HARM)=0.000 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=29.098 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.995 E(kin)=32.900 temperature=2.242 | | Etotal =116.747 grad(E)=0.316 E(BOND)=23.476 E(ANGL)=30.282 | | E(DIHE)=8.158 E(IMPR)=12.323 E(VDW )=43.875 E(ELEC)=119.344 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=2.900 | | 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 648037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11425.420 E(kin)=2951.606 temperature=201.140 | | Etotal =-14377.026 grad(E)=22.526 E(BOND)=1247.930 E(ANGL)=908.031 | | E(DIHE)=2257.483 E(IMPR)=222.858 E(VDW )=1079.226 E(ELEC)=-20135.282 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=24.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11374.788 E(kin)=2945.222 temperature=200.705 | | Etotal =-14320.010 grad(E)=22.602 E(BOND)=1258.950 E(ANGL)=901.037 | | E(DIHE)=2268.946 E(IMPR)=222.796 E(VDW )=1074.957 E(ELEC)=-20091.001 | | E(HARM)=0.000 E(CDIH)=12.432 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 50 steps ----------------------- | E(kin)+E(total)=20.700 E(kin)=14.395 temperature=0.981 | | Etotal =28.989 grad(E)=0.182 E(BOND)=15.762 E(ANGL)=15.397 | | E(DIHE)=5.703 E(IMPR)=8.946 E(VDW )=21.375 E(ELEC)=20.571 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11275.867 E(kin)=2952.400 temperature=201.194 | | Etotal =-14228.267 grad(E)=22.751 E(BOND)=1263.885 E(ANGL)=909.254 | | E(DIHE)=2263.345 E(IMPR)=229.590 E(VDW )=1058.507 E(ELEC)=-19994.829 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=29.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.301 E(kin)=29.678 temperature=2.022 | | Etotal =115.057 grad(E)=0.301 E(BOND)=21.990 E(ANGL)=27.740 | | E(DIHE)=8.277 E(IMPR)=12.218 E(VDW )=40.597 E(ELEC)=117.776 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=3.351 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.00999 0.00442 0.01729 ang. mom. [amu A/ps] : -2715.73505-130545.59132 77318.47969 kin. ener. [Kcal/mol] : 0.12299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11810.480 E(kin)=2542.653 temperature=173.271 | | Etotal =-14353.133 grad(E)=22.594 E(BOND)=1229.252 E(ANGL)=943.271 | | E(DIHE)=2257.483 E(IMPR)=230.190 E(VDW )=1079.226 E(ELEC)=-20135.282 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=24.440 | | 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 650071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12118.160 E(kin)=2568.215 temperature=175.013 | | Etotal =-14686.376 grad(E)=21.433 E(BOND)=1199.302 E(ANGL)=842.148 | | E(DIHE)=2261.990 E(IMPR)=206.638 E(VDW )=1087.508 E(ELEC)=-20321.679 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11983.402 E(kin)=2605.481 temperature=177.553 | | Etotal =-14588.884 grad(E)=21.771 E(BOND)=1196.818 E(ANGL)=838.148 | | E(DIHE)=2265.784 E(IMPR)=214.473 E(VDW )=1068.349 E(ELEC)=-20213.042 | | E(HARM)=0.000 E(CDIH)=12.164 E(NCS )=0.000 E(NOE )=28.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.271 E(kin)=24.513 temperature=1.670 | | Etotal =95.231 grad(E)=0.257 E(BOND)=22.769 E(ANGL)=29.687 | | E(DIHE)=3.876 E(IMPR)=8.264 E(VDW )=9.573 E(ELEC)=64.524 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=3.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12175.322 E(kin)=2554.844 temperature=174.102 | | Etotal =-14730.166 grad(E)=21.384 E(BOND)=1198.165 E(ANGL)=781.644 | | E(DIHE)=2268.860 E(IMPR)=201.231 E(VDW )=1146.485 E(ELEC)=-20375.450 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=35.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12153.239 E(kin)=2574.646 temperature=175.451 | | Etotal =-14727.884 grad(E)=21.426 E(BOND)=1184.454 E(ANGL)=808.377 | | E(DIHE)=2260.399 E(IMPR)=211.073 E(VDW )=1137.044 E(ELEC)=-20371.797 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=30.578 | | 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)=26.325 E(kin)=16.388 temperature=1.117 | | Etotal =27.769 grad(E)=0.101 E(BOND)=22.370 E(ANGL)=18.376 | | E(DIHE)=3.078 E(IMPR)=5.965 E(VDW )=20.094 E(ELEC)=42.607 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12068.320 E(kin)=2590.064 temperature=176.502 | | Etotal =-14658.384 grad(E)=21.599 E(BOND)=1190.636 E(ANGL)=823.262 | | E(DIHE)=2263.092 E(IMPR)=212.773 E(VDW )=1102.697 E(ELEC)=-20292.420 | | E(HARM)=0.000 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.081 E(kin)=25.931 temperature=1.767 | | Etotal =98.744 grad(E)=0.260 E(BOND)=23.402 E(ANGL)=28.828 | | E(DIHE)=4.416 E(IMPR)=7.404 E(VDW )=37.782 E(ELEC)=96.385 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12226.676 E(kin)=2574.958 temperature=175.473 | | Etotal =-14801.634 grad(E)=21.212 E(BOND)=1172.194 E(ANGL)=790.029 | | E(DIHE)=2269.184 E(IMPR)=196.468 E(VDW )=1191.710 E(ELEC)=-20454.513 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=25.390 | | 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)=-12191.462 E(kin)=2575.119 temperature=175.484 | | Etotal =-14766.581 grad(E)=21.311 E(BOND)=1178.422 E(ANGL)=796.669 | | E(DIHE)=2263.770 E(IMPR)=206.232 E(VDW )=1195.759 E(ELEC)=-20450.855 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=31.877 | | 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)=19.338 E(kin)=14.576 temperature=0.993 | | Etotal =25.550 grad(E)=0.125 E(BOND)=21.289 E(ANGL)=16.482 | | E(DIHE)=6.853 E(IMPR)=7.473 E(VDW )=19.178 E(ELEC)=28.310 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=2.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12109.368 E(kin)=2585.082 temperature=176.163 | | Etotal =-14694.450 grad(E)=21.503 E(BOND)=1186.564 E(ANGL)=814.398 | | E(DIHE)=2263.318 E(IMPR)=210.593 E(VDW )=1133.718 E(ELEC)=-20345.232 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=30.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.632 E(kin)=23.848 temperature=1.625 | | Etotal =96.537 grad(E)=0.262 E(BOND)=23.438 E(ANGL)=28.315 | | E(DIHE)=5.363 E(IMPR)=8.042 E(VDW )=54.761 E(ELEC)=109.721 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=3.515 | | 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 653314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12258.956 E(kin)=2579.493 temperature=175.782 | | Etotal =-14838.449 grad(E)=20.943 E(BOND)=1184.401 E(ANGL)=787.476 | | E(DIHE)=2248.480 E(IMPR)=203.326 E(VDW )=1174.040 E(ELEC)=-20483.609 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=32.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12237.103 E(kin)=2571.930 temperature=175.266 | | Etotal =-14809.034 grad(E)=21.179 E(BOND)=1185.165 E(ANGL)=795.574 | | E(DIHE)=2254.834 E(IMPR)=209.558 E(VDW )=1207.281 E(ELEC)=-20503.061 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=27.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.707 E(kin)=15.896 temperature=1.083 | | Etotal =19.732 grad(E)=0.237 E(BOND)=26.604 E(ANGL)=17.882 | | E(DIHE)=5.405 E(IMPR)=9.795 E(VDW )=26.712 E(ELEC)=32.865 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12141.302 E(kin)=2581.794 temperature=175.939 | | Etotal =-14723.096 grad(E)=21.422 E(BOND)=1186.215 E(ANGL)=809.692 | | E(DIHE)=2261.197 E(IMPR)=210.334 E(VDW )=1152.108 E(ELEC)=-20384.689 | | E(HARM)=0.000 E(CDIH)=12.518 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.967 E(kin)=22.851 temperature=1.557 | | Etotal =97.717 grad(E)=0.292 E(BOND)=24.276 E(ANGL)=27.344 | | E(DIHE)=6.509 E(IMPR)=8.526 E(VDW )=58.670 E(ELEC)=118.193 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=3.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00741 0.01835 -0.00882 ang. mom. [amu A/ps] : 17321.06816 107493.39630 -43782.65865 kin. ener. [Kcal/mol] : 0.13806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12556.914 E(kin)=2252.065 temperature=153.469 | | Etotal =-14808.979 grad(E)=21.100 E(BOND)=1175.295 E(ANGL)=819.174 | | E(DIHE)=2248.480 E(IMPR)=210.204 E(VDW )=1174.040 E(ELEC)=-20483.609 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=32.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12976.136 E(kin)=2209.676 temperature=150.580 | | Etotal =-15185.812 grad(E)=19.944 E(BOND)=1161.818 E(ANGL)=727.382 | | E(DIHE)=2264.977 E(IMPR)=184.481 E(VDW )=1222.506 E(ELEC)=-20781.075 | | E(HARM)=0.000 E(CDIH)=9.360 E(NCS )=0.000 E(NOE )=24.737 | | 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)=-12823.286 E(kin)=2251.346 temperature=153.420 | | Etotal =-15074.632 grad(E)=20.133 E(BOND)=1123.213 E(ANGL)=724.498 | | E(DIHE)=2257.061 E(IMPR)=196.350 E(VDW )=1192.638 E(ELEC)=-20612.362 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=29.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.243 E(kin)=26.592 temperature=1.812 | | Etotal =98.830 grad(E)=0.280 E(BOND)=27.098 E(ANGL)=27.675 | | E(DIHE)=5.081 E(IMPR)=12.134 E(VDW )=35.304 E(ELEC)=94.613 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13026.566 E(kin)=2181.303 temperature=148.647 | | Etotal =-15207.869 grad(E)=19.833 E(BOND)=1131.413 E(ANGL)=724.891 | | E(DIHE)=2259.776 E(IMPR)=195.576 E(VDW )=1277.565 E(ELEC)=-20839.882 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=27.200 | | 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)=-13028.647 E(kin)=2206.468 temperature=150.362 | | Etotal =-15235.115 grad(E)=19.693 E(BOND)=1105.045 E(ANGL)=700.814 | | E(DIHE)=2266.695 E(IMPR)=187.539 E(VDW )=1275.929 E(ELEC)=-20814.142 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=32.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.139 E(kin)=18.276 temperature=1.245 | | Etotal =15.337 grad(E)=0.174 E(BOND)=24.205 E(ANGL)=12.131 | | E(DIHE)=3.619 E(IMPR)=7.113 E(VDW )=21.956 E(ELEC)=38.444 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12925.967 E(kin)=2228.907 temperature=151.891 | | Etotal =-15154.873 grad(E)=19.913 E(BOND)=1114.129 E(ANGL)=712.656 | | E(DIHE)=2261.878 E(IMPR)=191.944 E(VDW )=1234.284 E(ELEC)=-20713.252 | | E(HARM)=0.000 E(CDIH)=12.487 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 100 steps ----------------------- | E(kin)+E(total)=134.704 E(kin)=32.001 temperature=2.181 | | Etotal =106.958 grad(E)=0.320 E(BOND)=27.251 E(ANGL)=24.429 | | E(DIHE)=6.532 E(IMPR)=10.877 E(VDW )=50.977 E(ELEC)=124.071 | | E(HARM)=0.000 E(CDIH)=2.818 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 654772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13071.220 E(kin)=2202.765 temperature=150.109 | | Etotal =-15273.985 grad(E)=19.571 E(BOND)=1107.445 E(ANGL)=721.179 | | E(DIHE)=2263.034 E(IMPR)=180.539 E(VDW )=1255.585 E(ELEC)=-20839.518 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13044.063 E(kin)=2207.080 temperature=150.403 | | Etotal =-15251.143 grad(E)=19.646 E(BOND)=1097.213 E(ANGL)=707.145 | | E(DIHE)=2259.841 E(IMPR)=189.752 E(VDW )=1301.034 E(ELEC)=-20844.466 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=26.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.646 E(kin)=10.788 temperature=0.735 | | Etotal =21.861 grad(E)=0.160 E(BOND)=19.276 E(ANGL)=12.294 | | E(DIHE)=4.008 E(IMPR)=7.675 E(VDW )=27.080 E(ELEC)=35.411 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=2.296 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12965.332 E(kin)=2221.631 temperature=151.395 | | Etotal =-15186.963 grad(E)=19.824 E(BOND)=1108.490 E(ANGL)=710.819 | | E(DIHE)=2261.199 E(IMPR)=191.213 E(VDW )=1256.534 E(ELEC)=-20756.990 | | E(HARM)=0.000 E(CDIH)=12.185 E(NCS )=0.000 E(NOE )=29.587 | | 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)=123.742 E(kin)=28.764 temperature=1.960 | | Etotal =99.224 grad(E)=0.305 E(BOND)=26.125 E(ANGL)=21.330 | | E(DIHE)=5.892 E(IMPR)=9.979 E(VDW )=54.470 E(ELEC)=120.442 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13056.140 E(kin)=2185.482 temperature=148.931 | | Etotal =-15241.622 grad(E)=19.582 E(BOND)=1110.704 E(ANGL)=719.863 | | E(DIHE)=2250.781 E(IMPR)=194.689 E(VDW )=1176.779 E(ELEC)=-20743.283 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=36.712 | | 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)=-13073.887 E(kin)=2198.839 temperature=149.842 | | Etotal =-15272.726 grad(E)=19.596 E(BOND)=1092.141 E(ANGL)=709.411 | | E(DIHE)=2258.426 E(IMPR)=192.611 E(VDW )=1216.360 E(ELEC)=-20782.057 | | E(HARM)=0.000 E(CDIH)=11.552 E(NCS )=0.000 E(NOE )=28.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.905 E(kin)=11.516 temperature=0.785 | | Etotal =15.794 grad(E)=0.124 E(BOND)=22.393 E(ANGL)=14.539 | | E(DIHE)=3.922 E(IMPR)=7.922 E(VDW )=39.155 E(ELEC)=47.359 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12992.471 E(kin)=2215.933 temperature=151.007 | | Etotal =-15208.404 grad(E)=19.767 E(BOND)=1104.403 E(ANGL)=710.467 | | E(DIHE)=2260.506 E(IMPR)=191.563 E(VDW )=1246.490 E(ELEC)=-20763.257 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=29.398 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.104 E(kin)=27.406 temperature=1.868 | | Etotal =93.944 grad(E)=0.288 E(BOND)=26.217 E(ANGL)=19.861 | | E(DIHE)=5.597 E(IMPR)=9.526 E(VDW )=53.955 E(ELEC)=107.510 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.01215 -0.01241 0.01252 ang. mom. [amu A/ps] : 164059.15946 10324.28470-117245.76834 kin. ener. [Kcal/mol] : 0.13483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13365.606 E(kin)=1841.556 temperature=125.494 | | Etotal =-15207.162 grad(E)=19.773 E(BOND)=1110.704 E(ANGL)=749.858 | | E(DIHE)=2250.781 E(IMPR)=199.154 E(VDW )=1176.779 E(ELEC)=-20743.283 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=36.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13809.030 E(kin)=1836.648 temperature=125.160 | | Etotal =-15645.678 grad(E)=18.135 E(BOND)=1032.769 E(ANGL)=644.309 | | E(DIHE)=2259.465 E(IMPR)=165.011 E(VDW )=1220.027 E(ELEC)=-21004.240 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=25.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13630.785 E(kin)=1887.948 temperature=128.656 | | Etotal =-15518.733 grad(E)=18.480 E(BOND)=1027.189 E(ANGL)=660.943 | | E(DIHE)=2259.572 E(IMPR)=181.707 E(VDW )=1162.604 E(ELEC)=-20852.254 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=30.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.629 E(kin)=25.948 temperature=1.768 | | Etotal =117.848 grad(E)=0.387 E(BOND)=24.829 E(ANGL)=30.027 | | E(DIHE)=3.802 E(IMPR)=6.859 E(VDW )=40.020 E(ELEC)=108.385 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13844.543 E(kin)=1827.320 temperature=124.524 | | Etotal =-15671.864 grad(E)=18.148 E(BOND)=1031.263 E(ANGL)=643.506 | | E(DIHE)=2264.592 E(IMPR)=175.081 E(VDW )=1357.645 E(ELEC)=-21179.337 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13831.410 E(kin)=1838.442 temperature=125.282 | | Etotal =-15669.852 grad(E)=18.028 E(BOND)=1005.263 E(ANGL)=629.543 | | E(DIHE)=2261.419 E(IMPR)=174.744 E(VDW )=1291.658 E(ELEC)=-21069.573 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=25.884 | | 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)=10.258 E(kin)=13.185 temperature=0.898 | | Etotal =14.974 grad(E)=0.171 E(BOND)=17.207 E(ANGL)=10.040 | | E(DIHE)=4.527 E(IMPR)=5.900 E(VDW )=38.854 E(ELEC)=53.358 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13731.098 E(kin)=1863.195 temperature=126.969 | | Etotal =-15594.293 grad(E)=18.254 E(BOND)=1016.226 E(ANGL)=645.243 | | E(DIHE)=2260.495 E(IMPR)=178.226 E(VDW )=1227.131 E(ELEC)=-20960.914 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=27.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.970 E(kin)=32.191 temperature=2.194 | | Etotal =112.984 grad(E)=0.375 E(BOND)=24.009 E(ANGL)=27.344 | | E(DIHE)=4.281 E(IMPR)=7.283 E(VDW )=75.626 E(ELEC)=138.218 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=3.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13888.109 E(kin)=1859.934 temperature=126.747 | | Etotal =-15748.043 grad(E)=17.634 E(BOND)=1052.615 E(ANGL)=611.465 | | E(DIHE)=2265.074 E(IMPR)=157.028 E(VDW )=1326.763 E(ELEC)=-21195.632 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=25.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13872.148 E(kin)=1839.975 temperature=125.387 | | Etotal =-15712.123 grad(E)=17.917 E(BOND)=1014.012 E(ANGL)=615.959 | | E(DIHE)=2265.033 E(IMPR)=171.082 E(VDW )=1353.732 E(ELEC)=-21169.976 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=28.089 | | 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)=12.004 E(kin)=13.143 temperature=0.896 | | Etotal =15.322 grad(E)=0.169 E(BOND)=20.901 E(ANGL)=10.546 | | E(DIHE)=3.631 E(IMPR)=4.985 E(VDW )=25.730 E(ELEC)=29.636 | | E(HARM)=0.000 E(CDIH)=1.689 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)=-13778.115 E(kin)=1855.455 temperature=126.442 | | Etotal =-15633.570 grad(E)=18.142 E(BOND)=1015.488 E(ANGL)=635.482 | | E(DIHE)=2262.008 E(IMPR)=175.844 E(VDW )=1269.331 E(ELEC)=-21030.601 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=28.013 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.698 E(kin)=29.466 temperature=2.008 | | Etotal =108.045 grad(E)=0.358 E(BOND)=23.044 E(ANGL)=26.946 | | E(DIHE)=4.603 E(IMPR)=7.415 E(VDW )=87.151 E(ELEC)=150.803 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13873.647 E(kin)=1839.400 temperature=125.347 | | Etotal =-15713.047 grad(E)=17.899 E(BOND)=1019.766 E(ANGL)=615.117 | | E(DIHE)=2255.818 E(IMPR)=170.494 E(VDW )=1262.208 E(ELEC)=-21086.121 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=35.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13885.812 E(kin)=1832.370 temperature=124.868 | | Etotal =-15718.182 grad(E)=17.895 E(BOND)=1007.137 E(ANGL)=616.684 | | E(DIHE)=2254.637 E(IMPR)=175.340 E(VDW )=1275.033 E(ELEC)=-21086.532 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=27.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.364 E(kin)=12.405 temperature=0.845 | | Etotal =14.864 grad(E)=0.115 E(BOND)=22.036 E(ANGL)=13.411 | | E(DIHE)=4.639 E(IMPR)=8.816 E(VDW )=31.677 E(ELEC)=41.616 | | E(HARM)=0.000 E(CDIH)=2.145 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13805.039 E(kin)=1849.684 temperature=126.048 | | Etotal =-15654.723 grad(E)=18.080 E(BOND)=1013.400 E(ANGL)=630.782 | | E(DIHE)=2260.165 E(IMPR)=175.718 E(VDW )=1270.757 E(ELEC)=-21044.584 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=27.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.308 E(kin)=28.100 temperature=1.915 | | Etotal =100.762 grad(E)=0.333 E(BOND)=23.081 E(ANGL)=25.609 | | E(DIHE)=5.609 E(IMPR)=7.792 E(VDW )=77.158 E(ELEC)=134.446 | | E(HARM)=0.000 E(CDIH)=1.852 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.01314 -0.00728 -0.01432 ang. mom. [amu A/ps] :-118249.51346 -84425.28495 -35940.12547 kin. ener. [Kcal/mol] : 0.12669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14232.323 E(kin)=1458.907 temperature=99.418 | | Etotal =-15691.230 grad(E)=18.015 E(BOND)=1019.766 E(ANGL)=636.934 | | E(DIHE)=2255.818 E(IMPR)=170.494 E(VDW )=1262.208 E(ELEC)=-21086.121 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=35.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14590.393 E(kin)=1485.898 temperature=101.258 | | Etotal =-16076.291 grad(E)=16.208 E(BOND)=948.804 E(ANGL)=563.214 | | E(DIHE)=2267.252 E(IMPR)=149.401 E(VDW )=1287.894 E(ELEC)=-21330.784 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=28.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14452.186 E(kin)=1511.176 temperature=102.980 | | Etotal =-15963.362 grad(E)=16.747 E(BOND)=950.633 E(ANGL)=566.205 | | E(DIHE)=2258.650 E(IMPR)=158.110 E(VDW )=1274.780 E(ELEC)=-21213.102 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=29.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.023 E(kin)=23.928 temperature=1.631 | | Etotal =93.471 grad(E)=0.350 E(BOND)=18.614 E(ANGL)=20.339 | | E(DIHE)=4.980 E(IMPR)=7.657 E(VDW )=20.098 E(ELEC)=87.540 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=2.781 | | 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 657105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14678.333 E(kin)=1475.338 temperature=100.538 | | Etotal =-16153.670 grad(E)=16.148 E(BOND)=935.930 E(ANGL)=550.461 | | E(DIHE)=2260.598 E(IMPR)=145.622 E(VDW )=1365.706 E(ELEC)=-21448.290 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=23.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14640.944 E(kin)=1478.044 temperature=100.723 | | Etotal =-16118.988 grad(E)=16.251 E(BOND)=930.422 E(ANGL)=536.003 | | E(DIHE)=2262.970 E(IMPR)=151.025 E(VDW )=1323.205 E(ELEC)=-21360.915 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=28.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.034 E(kin)=11.082 temperature=0.755 | | Etotal =23.933 grad(E)=0.178 E(BOND)=17.145 E(ANGL)=12.048 | | E(DIHE)=3.069 E(IMPR)=5.264 E(VDW )=33.210 E(ELEC)=44.975 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14546.565 E(kin)=1494.610 temperature=101.851 | | Etotal =-16041.175 grad(E)=16.499 E(BOND)=940.528 E(ANGL)=551.104 | | E(DIHE)=2260.810 E(IMPR)=154.568 E(VDW )=1298.992 E(ELEC)=-21287.008 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=28.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.486 E(kin)=24.942 temperature=1.700 | | Etotal =103.488 grad(E)=0.372 E(BOND)=20.551 E(ANGL)=22.526 | | E(DIHE)=4.666 E(IMPR)=7.465 E(VDW )=36.601 E(ELEC)=101.515 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=2.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14673.570 E(kin)=1477.631 temperature=100.694 | | Etotal =-16151.201 grad(E)=15.876 E(BOND)=918.041 E(ANGL)=537.374 | | E(DIHE)=2254.593 E(IMPR)=146.685 E(VDW )=1382.423 E(ELEC)=-21426.527 | | E(HARM)=0.000 E(CDIH)=8.936 E(NCS )=0.000 E(NOE )=27.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14680.490 E(kin)=1466.643 temperature=99.946 | | Etotal =-16147.132 grad(E)=16.126 E(BOND)=923.404 E(ANGL)=540.054 | | E(DIHE)=2258.478 E(IMPR)=150.582 E(VDW )=1378.906 E(ELEC)=-21435.630 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=26.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.784 E(kin)=9.817 temperature=0.669 | | Etotal =10.912 grad(E)=0.124 E(BOND)=16.268 E(ANGL)=10.082 | | E(DIHE)=3.754 E(IMPR)=6.163 E(VDW )=9.913 E(ELEC)=18.781 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=2.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14591.207 E(kin)=1485.288 temperature=101.216 | | Etotal =-16076.494 grad(E)=16.375 E(BOND)=934.820 E(ANGL)=547.420 | | E(DIHE)=2260.033 E(IMPR)=153.239 E(VDW )=1325.630 E(ELEC)=-21336.549 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=28.058 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.007 E(kin)=24.913 temperature=1.698 | | Etotal =98.358 grad(E)=0.358 E(BOND)=20.855 E(ANGL)=19.983 | | E(DIHE)=4.519 E(IMPR)=7.303 E(VDW )=48.425 E(ELEC)=109.070 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14675.105 E(kin)=1464.943 temperature=99.830 | | Etotal =-16140.048 grad(E)=16.047 E(BOND)=927.504 E(ANGL)=569.980 | | E(DIHE)=2248.482 E(IMPR)=146.630 E(VDW )=1318.389 E(ELEC)=-21389.717 | | E(HARM)=0.000 E(CDIH)=9.641 E(NCS )=0.000 E(NOE )=29.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14674.634 E(kin)=1467.448 temperature=100.000 | | Etotal =-16142.081 grad(E)=16.113 E(BOND)=926.881 E(ANGL)=553.059 | | E(DIHE)=2253.069 E(IMPR)=153.422 E(VDW )=1321.855 E(ELEC)=-21389.508 | | E(HARM)=0.000 E(CDIH)=11.991 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)=12.424 E(kin)=12.662 temperature=0.863 | | Etotal =16.619 grad(E)=0.107 E(BOND)=15.606 E(ANGL)=10.025 | | E(DIHE)=2.945 E(IMPR)=8.671 E(VDW )=34.397 E(ELEC)=27.015 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=1.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14612.063 E(kin)=1480.828 temperature=100.912 | | Etotal =-16092.891 grad(E)=16.309 E(BOND)=932.835 E(ANGL)=548.830 | | E(DIHE)=2258.292 E(IMPR)=153.285 E(VDW )=1324.686 E(ELEC)=-21349.788 | | E(HARM)=0.000 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=27.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.388 E(kin)=23.775 temperature=1.620 | | Etotal =90.174 grad(E)=0.335 E(BOND)=19.972 E(ANGL)=18.181 | | E(DIHE)=5.155 E(IMPR)=7.669 E(VDW )=45.357 E(ELEC)=98.135 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=2.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.00540 -0.00564 -0.00440 ang. mom. [amu A/ps] : -66342.46176 -70874.46005 30542.97651 kin. ener. [Kcal/mol] : 0.02361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15047.163 E(kin)=1092.885 temperature=74.476 | | Etotal =-16140.048 grad(E)=16.047 E(BOND)=927.504 E(ANGL)=569.980 | | E(DIHE)=2248.482 E(IMPR)=146.630 E(VDW )=1318.389 E(ELEC)=-21389.717 | | E(HARM)=0.000 E(CDIH)=9.641 E(NCS )=0.000 E(NOE )=29.043 | | 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 659524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15419.094 E(kin)=1127.464 temperature=76.832 | | Etotal =-16546.558 grad(E)=14.027 E(BOND)=838.340 E(ANGL)=459.027 | | E(DIHE)=2248.864 E(IMPR)=127.641 E(VDW )=1337.104 E(ELEC)=-21596.246 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=26.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15289.732 E(kin)=1146.181 temperature=78.107 | | Etotal =-16435.912 grad(E)=14.646 E(BOND)=851.520 E(ANGL)=482.357 | | E(DIHE)=2251.253 E(IMPR)=140.919 E(VDW )=1292.558 E(ELEC)=-21494.351 | | E(HARM)=0.000 E(CDIH)=11.556 E(NCS )=0.000 E(NOE )=28.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.455 E(kin)=30.010 temperature=2.045 | | Etotal =93.714 grad(E)=0.391 E(BOND)=21.166 E(ANGL)=21.585 | | E(DIHE)=2.198 E(IMPR)=6.523 E(VDW )=18.157 E(ELEC)=56.507 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=1.753 | | 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 660260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15491.513 E(kin)=1096.295 temperature=74.708 | | Etotal =-16587.807 grad(E)=14.107 E(BOND)=856.147 E(ANGL)=463.212 | | E(DIHE)=2255.717 E(IMPR)=127.951 E(VDW )=1438.025 E(ELEC)=-21761.827 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=23.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15462.146 E(kin)=1108.778 temperature=75.559 | | Etotal =-16570.924 grad(E)=14.140 E(BOND)=837.946 E(ANGL)=464.293 | | E(DIHE)=2254.070 E(IMPR)=133.221 E(VDW )=1428.025 E(ELEC)=-21721.263 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=22.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.968 E(kin)=10.662 temperature=0.727 | | Etotal =24.627 grad(E)=0.145 E(BOND)=13.590 E(ANGL)=6.329 | | E(DIHE)=2.431 E(IMPR)=4.356 E(VDW )=31.356 E(ELEC)=52.547 | | E(HARM)=0.000 E(CDIH)=1.577 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15375.939 E(kin)=1127.480 temperature=76.833 | | Etotal =-16503.418 grad(E)=14.393 E(BOND)=844.733 E(ANGL)=473.325 | | E(DIHE)=2252.661 E(IMPR)=137.070 E(VDW )=1360.292 E(ELEC)=-21607.807 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=25.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.516 E(kin)=29.272 temperature=1.995 | | Etotal =96.185 grad(E)=0.389 E(BOND)=19.037 E(ANGL)=18.291 | | E(DIHE)=2.712 E(IMPR)=6.751 E(VDW )=72.417 E(ELEC)=125.894 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15497.613 E(kin)=1111.461 temperature=75.741 | | Etotal =-16609.074 grad(E)=13.812 E(BOND)=839.810 E(ANGL)=459.623 | | E(DIHE)=2259.950 E(IMPR)=130.718 E(VDW )=1398.489 E(ELEC)=-21734.356 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=28.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15496.233 E(kin)=1101.507 temperature=75.063 | | Etotal =-16597.740 grad(E)=14.018 E(BOND)=831.781 E(ANGL)=459.633 | | E(DIHE)=2255.704 E(IMPR)=130.270 E(VDW )=1401.786 E(ELEC)=-21713.247 | | E(HARM)=0.000 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=27.305 | | 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)=4.486 E(kin)=9.368 temperature=0.638 | | Etotal =9.640 grad(E)=0.163 E(BOND)=12.889 E(ANGL)=6.219 | | E(DIHE)=2.984 E(IMPR)=4.579 E(VDW )=15.577 E(ELEC)=21.413 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15416.037 E(kin)=1118.822 temperature=76.243 | | Etotal =-16534.859 grad(E)=14.268 E(BOND)=840.416 E(ANGL)=468.761 | | E(DIHE)=2253.676 E(IMPR)=134.803 E(VDW )=1374.123 E(ELEC)=-21642.954 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=26.186 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.601 E(kin)=27.394 temperature=1.867 | | Etotal =90.419 grad(E)=0.375 E(BOND)=18.283 E(ANGL)=16.661 | | E(DIHE)=3.151 E(IMPR)=6.903 E(VDW )=62.926 E(ELEC)=114.846 | | E(HARM)=0.000 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15475.254 E(kin)=1090.522 temperature=74.315 | | Etotal =-16565.777 grad(E)=14.104 E(BOND)=831.280 E(ANGL)=478.905 | | E(DIHE)=2251.771 E(IMPR)=139.208 E(VDW )=1419.967 E(ELEC)=-21727.715 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=29.390 | | 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)=-15490.174 E(kin)=1097.601 temperature=74.797 | | Etotal =-16587.774 grad(E)=14.034 E(BOND)=830.578 E(ANGL)=457.173 | | E(DIHE)=2258.034 E(IMPR)=134.445 E(VDW )=1410.066 E(ELEC)=-21714.805 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=26.533 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.154 E(kin)=6.928 temperature=0.472 | | Etotal =11.038 grad(E)=0.147 E(BOND)=14.334 E(ANGL)=8.338 | | E(DIHE)=4.668 E(IMPR)=5.712 E(VDW )=9.787 E(ELEC)=12.755 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=1.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15434.571 E(kin)=1113.517 temperature=75.882 | | Etotal =-16548.088 grad(E)=14.210 E(BOND)=837.956 E(ANGL)=465.864 | | E(DIHE)=2254.765 E(IMPR)=134.714 E(VDW )=1383.109 E(ELEC)=-21660.916 | | E(HARM)=0.000 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=26.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.548 E(kin)=25.676 temperature=1.750 | | Etotal =81.775 grad(E)=0.348 E(BOND)=17.894 E(ANGL)=15.835 | | E(DIHE)=4.057 E(IMPR)=6.627 E(VDW )=56.885 E(ELEC)=104.407 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=2.623 | | 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] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.01087 -0.00571 0.00346 ang. mom. [amu A/ps] : -63743.44645 -559.59795 -7214.71567 kin. ener. [Kcal/mol] : 0.04790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15830.423 E(kin)=735.353 temperature=50.111 | | Etotal =-16565.777 grad(E)=14.104 E(BOND)=831.280 E(ANGL)=478.905 | | E(DIHE)=2251.771 E(IMPR)=139.208 E(VDW )=1419.967 E(ELEC)=-21727.715 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=29.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16228.394 E(kin)=742.740 temperature=50.615 | | Etotal =-16971.134 grad(E)=11.638 E(BOND)=758.545 E(ANGL)=396.859 | | E(DIHE)=2252.619 E(IMPR)=110.657 E(VDW )=1410.812 E(ELEC)=-21938.427 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=29.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16089.011 E(kin)=782.077 temperature=53.295 | | Etotal =-16871.088 grad(E)=12.017 E(BOND)=755.750 E(ANGL)=403.661 | | E(DIHE)=2252.636 E(IMPR)=120.095 E(VDW )=1389.248 E(ELEC)=-21827.635 | | E(HARM)=0.000 E(CDIH)=9.160 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 50 steps ----------------------- | E(kin)+E(total)=122.027 E(kin)=30.647 temperature=2.088 | | Etotal =98.601 grad(E)=0.564 E(BOND)=19.158 E(ANGL)=19.508 | | E(DIHE)=1.180 E(IMPR)=5.504 E(VDW )=16.315 E(ELEC)=61.955 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=1.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16286.740 E(kin)=730.799 temperature=49.801 | | Etotal =-17017.538 grad(E)=11.305 E(BOND)=756.957 E(ANGL)=366.262 | | E(DIHE)=2252.161 E(IMPR)=117.505 E(VDW )=1455.477 E(ELEC)=-21998.616 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=24.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16263.425 E(kin)=740.448 temperature=50.458 | | Etotal =-17003.873 grad(E)=11.381 E(BOND)=743.483 E(ANGL)=383.234 | | E(DIHE)=2252.441 E(IMPR)=111.461 E(VDW )=1432.786 E(ELEC)=-21961.989 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=25.958 | | 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)=15.145 E(kin)=12.598 temperature=0.858 | | Etotal =17.587 grad(E)=0.284 E(BOND)=15.242 E(ANGL)=8.940 | | E(DIHE)=2.156 E(IMPR)=3.979 E(VDW )=13.034 E(ELEC)=24.708 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16176.218 E(kin)=761.263 temperature=51.877 | | Etotal =-16937.481 grad(E)=11.699 E(BOND)=749.617 E(ANGL)=393.447 | | E(DIHE)=2252.539 E(IMPR)=115.778 E(VDW )=1411.017 E(ELEC)=-21894.812 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=25.978 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.146 E(kin)=31.340 temperature=2.136 | | Etotal =97.076 grad(E)=0.548 E(BOND)=18.365 E(ANGL)=18.291 | | E(DIHE)=1.741 E(IMPR)=6.458 E(VDW )=26.304 E(ELEC)=82.080 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=1.836 | | 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 663055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16282.562 E(kin)=745.954 temperature=50.834 | | Etotal =-17028.517 grad(E)=11.029 E(BOND)=742.245 E(ANGL)=380.120 | | E(DIHE)=2249.689 E(IMPR)=108.237 E(VDW )=1454.283 E(ELEC)=-21999.107 | | E(HARM)=0.000 E(CDIH)=9.549 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)=-16283.878 E(kin)=733.392 temperature=49.978 | | Etotal =-17017.269 grad(E)=11.309 E(BOND)=741.966 E(ANGL)=385.625 | | E(DIHE)=2247.404 E(IMPR)=112.074 E(VDW )=1471.023 E(ELEC)=-22008.104 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=22.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.470 E(kin)=8.297 temperature=0.565 | | Etotal =8.230 grad(E)=0.144 E(BOND)=13.759 E(ANGL)=6.985 | | E(DIHE)=1.644 E(IMPR)=2.803 E(VDW )=12.636 E(ELEC)=17.444 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.054 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16212.105 E(kin)=751.972 temperature=51.244 | | Etotal =-16964.077 grad(E)=11.569 E(BOND)=747.066 E(ANGL)=390.840 | | E(DIHE)=2250.827 E(IMPR)=114.543 E(VDW )=1431.019 E(ELEC)=-21932.576 | | E(HARM)=0.000 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.640 E(kin)=29.161 temperature=1.987 | | Etotal =87.862 grad(E)=0.491 E(BOND)=17.349 E(ANGL)=15.903 | | E(DIHE)=2.963 E(IMPR)=5.785 E(VDW )=36.258 E(ELEC)=86.285 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16250.399 E(kin)=725.323 temperature=49.428 | | Etotal =-16975.722 grad(E)=11.600 E(BOND)=759.282 E(ANGL)=406.218 | | E(DIHE)=2239.516 E(IMPR)=117.460 E(VDW )=1405.175 E(ELEC)=-21936.216 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16268.895 E(kin)=729.652 temperature=49.723 | | Etotal =-16998.548 grad(E)=11.366 E(BOND)=741.773 E(ANGL)=387.883 | | E(DIHE)=2244.072 E(IMPR)=116.169 E(VDW )=1417.722 E(ELEC)=-21941.925 | | E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=25.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.500 E(kin)=5.426 temperature=0.370 | | Etotal =11.447 grad(E)=0.083 E(BOND)=11.321 E(ANGL)=8.228 | | E(DIHE)=2.550 E(IMPR)=5.023 E(VDW )=18.179 E(ELEC)=27.355 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=1.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16226.302 E(kin)=746.392 temperature=50.864 | | Etotal =-16972.695 grad(E)=11.518 E(BOND)=745.743 E(ANGL)=390.101 | | E(DIHE)=2249.138 E(IMPR)=114.950 E(VDW )=1427.695 E(ELEC)=-21934.913 | | E(HARM)=0.000 E(CDIH)=9.509 E(NCS )=0.000 E(NOE )=25.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.713 E(kin)=27.176 temperature=1.852 | | Etotal =77.752 grad(E)=0.436 E(BOND)=16.218 E(ANGL)=14.430 | | E(DIHE)=4.094 E(IMPR)=5.648 E(VDW )=33.193 E(ELEC)=76.074 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=2.139 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : -0.01180 -0.00265 0.00122 ang. mom. [amu A/ps] : 17745.08209 44472.33217 10183.36801 kin. ener. [Kcal/mol] : 0.04348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16608.544 E(kin)=367.178 temperature=25.022 | | Etotal =-16975.722 grad(E)=11.600 E(BOND)=759.282 E(ANGL)=406.218 | | E(DIHE)=2239.516 E(IMPR)=117.460 E(VDW )=1405.175 E(ELEC)=-21936.216 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17016.383 E(kin)=389.545 temperature=26.546 | | Etotal =-17405.928 grad(E)=7.908 E(BOND)=658.801 E(ANGL)=310.566 | | E(DIHE)=2241.711 E(IMPR)=88.038 E(VDW )=1465.494 E(ELEC)=-22203.361 | | E(HARM)=0.000 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=23.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16869.596 E(kin)=416.686 temperature=28.395 | | Etotal =-17286.282 grad(E)=8.727 E(BOND)=669.650 E(ANGL)=327.167 | | E(DIHE)=2240.841 E(IMPR)=98.020 E(VDW )=1420.425 E(ELEC)=-22075.961 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.492 E(kin)=28.667 temperature=1.954 | | Etotal =102.030 grad(E)=0.745 E(BOND)=18.296 E(ANGL)=20.325 | | E(DIHE)=1.642 E(IMPR)=4.217 E(VDW )=19.102 E(ELEC)=83.015 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=0.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17063.447 E(kin)=365.442 temperature=24.903 | | Etotal =-17428.888 grad(E)=7.680 E(BOND)=668.259 E(ANGL)=285.406 | | E(DIHE)=2242.645 E(IMPR)=95.957 E(VDW )=1519.724 E(ELEC)=-22272.067 | | E(HARM)=0.000 E(CDIH)=8.311 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17045.017 E(kin)=371.938 temperature=25.346 | | Etotal =-17416.955 grad(E)=7.864 E(BOND)=652.818 E(ANGL)=301.149 | | E(DIHE)=2242.644 E(IMPR)=93.404 E(VDW )=1501.920 E(ELEC)=-22240.264 | | E(HARM)=0.000 E(CDIH)=8.830 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.915 E(kin)=7.643 temperature=0.521 | | Etotal =11.661 grad(E)=0.229 E(BOND)=11.306 E(ANGL)=6.907 | | E(DIHE)=1.257 E(IMPR)=2.614 E(VDW )=14.500 E(ELEC)=22.467 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=0.839 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16957.307 E(kin)=394.312 temperature=26.871 | | Etotal =-17351.619 grad(E)=8.295 E(BOND)=661.234 E(ANGL)=314.158 | | E(DIHE)=2241.742 E(IMPR)=95.712 E(VDW )=1461.172 E(ELEC)=-22158.113 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.506 E(kin)=30.670 temperature=2.090 | | Etotal =97.683 grad(E)=0.700 E(BOND)=17.381 E(ANGL)=19.991 | | E(DIHE)=1.718 E(IMPR)=4.199 E(VDW )=44.136 E(ELEC)=102.210 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=0.894 | | 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 664983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17055.141 E(kin)=366.738 temperature=24.992 | | Etotal =-17421.879 grad(E)=7.739 E(BOND)=662.471 E(ANGL)=294.873 | | E(DIHE)=2245.878 E(IMPR)=93.208 E(VDW )=1478.347 E(ELEC)=-22232.504 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=26.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17061.558 E(kin)=365.914 temperature=24.935 | | Etotal =-17427.472 grad(E)=7.773 E(BOND)=651.897 E(ANGL)=295.594 | | E(DIHE)=2244.686 E(IMPR)=92.386 E(VDW )=1498.773 E(ELEC)=-22244.443 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=25.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.272 E(kin)=5.258 temperature=0.358 | | Etotal =6.104 grad(E)=0.157 E(BOND)=10.042 E(ANGL)=3.273 | | E(DIHE)=1.190 E(IMPR)=2.222 E(VDW )=15.993 E(ELEC)=19.281 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.160 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16992.057 E(kin)=384.846 temperature=26.226 | | Etotal =-17376.903 grad(E)=8.121 E(BOND)=658.122 E(ANGL)=307.970 | | E(DIHE)=2242.724 E(IMPR)=94.603 E(VDW )=1473.706 E(ELEC)=-22186.889 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=23.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.922 E(kin)=28.558 temperature=1.946 | | Etotal =87.477 grad(E)=0.629 E(BOND)=15.949 E(ANGL)=18.617 | | E(DIHE)=2.089 E(IMPR)=3.982 E(VDW )=41.208 E(ELEC)=93.513 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=1.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17024.293 E(kin)=355.891 temperature=24.253 | | Etotal =-17380.184 grad(E)=8.145 E(BOND)=669.984 E(ANGL)=316.060 | | E(DIHE)=2242.800 E(IMPR)=95.423 E(VDW )=1478.078 E(ELEC)=-22217.555 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=24.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17038.102 E(kin)=362.985 temperature=24.736 | | Etotal =-17401.086 grad(E)=7.901 E(BOND)=652.064 E(ANGL)=303.248 | | E(DIHE)=2245.316 E(IMPR)=94.831 E(VDW )=1477.534 E(ELEC)=-22207.887 | | E(HARM)=0.000 E(CDIH)=9.126 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.347 E(kin)=3.158 temperature=0.215 | | Etotal =9.412 grad(E)=0.119 E(BOND)=10.615 E(ANGL)=3.933 | | E(DIHE)=1.005 E(IMPR)=2.338 E(VDW )=2.300 E(ELEC)=13.077 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=0.872 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17003.568 E(kin)=379.381 temperature=25.853 | | Etotal =-17382.949 grad(E)=8.066 E(BOND)=656.607 E(ANGL)=306.790 | | E(DIHE)=2243.372 E(IMPR)=94.660 E(VDW )=1474.663 E(ELEC)=-22192.139 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=24.030 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.915 E(kin)=26.529 temperature=1.808 | | Etotal =76.623 grad(E)=0.556 E(BOND)=15.028 E(ANGL)=16.370 | | E(DIHE)=2.188 E(IMPR)=3.643 E(VDW )=35.744 E(ELEC)=81.756 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79446 -22.75941 -4.06285 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.184 grad(E)=8.145 E(BOND)=669.984 E(ANGL)=316.060 | | E(DIHE)=2242.800 E(IMPR)=95.423 E(VDW )=1478.078 E(ELEC)=-22217.555 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=24.686 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.183 grad(E)=7.855 E(BOND)=666.055 E(ANGL)=312.717 | | E(DIHE)=2242.787 E(IMPR)=94.600 E(VDW )=1478.050 E(ELEC)=-22217.399 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=24.678 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.024 grad(E)=5.491 E(BOND)=635.693 E(ANGL)=288.500 | | E(DIHE)=2242.700 E(IMPR)=89.318 E(VDW )=1477.889 E(ELEC)=-22215.997 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=24.609 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17493.703 grad(E)=4.724 E(BOND)=602.035 E(ANGL)=271.757 | | E(DIHE)=2242.703 E(IMPR)=90.174 E(VDW )=1478.054 E(ELEC)=-22213.216 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=24.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.494 grad(E)=7.259 E(BOND)=580.366 E(ANGL)=265.331 | | E(DIHE)=2243.181 E(IMPR)=101.485 E(VDW )=1476.632 E(ELEC)=-22211.144 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=24.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17517.771 grad(E)=4.232 E(BOND)=586.227 E(ANGL)=266.966 | | E(DIHE)=2242.980 E(IMPR)=86.166 E(VDW )=1477.111 E(ELEC)=-22211.910 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=24.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17545.187 grad(E)=2.385 E(BOND)=573.224 E(ANGL)=258.974 | | E(DIHE)=2243.262 E(IMPR)=80.292 E(VDW )=1475.688 E(ELEC)=-22211.190 | | E(HARM)=0.000 E(CDIH)=10.381 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17551.045 grad(E)=2.744 E(BOND)=570.210 E(ANGL)=256.023 | | E(DIHE)=2243.518 E(IMPR)=80.544 E(VDW )=1474.800 E(ELEC)=-22210.673 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=24.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17560.452 grad(E)=3.869 E(BOND)=564.759 E(ANGL)=251.898 | | E(DIHE)=2243.361 E(IMPR)=83.363 E(VDW )=1473.292 E(ELEC)=-22211.282 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=23.866 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17561.582 grad(E)=2.836 E(BOND)=565.612 E(ANGL)=252.580 | | E(DIHE)=2243.390 E(IMPR)=80.084 E(VDW )=1473.645 E(ELEC)=-22211.132 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=23.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.107 grad(E)=2.309 E(BOND)=561.153 E(ANGL)=249.041 | | E(DIHE)=2243.543 E(IMPR)=79.013 E(VDW )=1472.161 E(ELEC)=-22212.825 | | E(HARM)=0.000 E(CDIH)=10.078 E(NCS )=0.000 E(NOE )=23.729 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.568 grad(E)=2.768 E(BOND)=560.707 E(ANGL)=248.582 | | E(DIHE)=2243.587 E(IMPR)=80.208 E(VDW )=1471.843 E(ELEC)=-22213.218 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=23.689 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.751 grad(E)=2.582 E(BOND)=558.723 E(ANGL)=244.332 | | E(DIHE)=2244.258 E(IMPR)=79.598 E(VDW )=1469.787 E(ELEC)=-22217.656 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=23.489 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17587.808 grad(E)=2.756 E(BOND)=558.770 E(ANGL)=244.159 | | E(DIHE)=2244.308 E(IMPR)=80.090 E(VDW )=1469.658 E(ELEC)=-22217.966 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=23.476 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.517 grad(E)=2.683 E(BOND)=560.371 E(ANGL)=240.707 | | E(DIHE)=2244.603 E(IMPR)=81.059 E(VDW )=1467.470 E(ELEC)=-22225.731 | | E(HARM)=0.000 E(CDIH)=9.713 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17598.891 grad(E)=2.226 E(BOND)=559.695 E(ANGL)=240.963 | | E(DIHE)=2244.549 E(IMPR)=79.642 E(VDW )=1467.772 E(ELEC)=-22224.531 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=23.318 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.866 grad(E)=1.765 E(BOND)=560.175 E(ANGL)=238.593 | | E(DIHE)=2244.410 E(IMPR)=78.360 E(VDW )=1466.639 E(ELEC)=-22231.154 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=23.216 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.879 grad(E)=2.770 E(BOND)=562.978 E(ANGL)=237.506 | | E(DIHE)=2244.320 E(IMPR)=80.594 E(VDW )=1465.677 E(ELEC)=-22238.224 | | E(HARM)=0.000 E(CDIH)=10.144 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.379 grad(E)=4.109 E(BOND)=566.534 E(ANGL)=237.567 | | E(DIHE)=2244.384 E(IMPR)=84.626 E(VDW )=1464.325 E(ELEC)=-22253.687 | | E(HARM)=0.000 E(CDIH)=9.898 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-17624.850 grad(E)=2.915 E(BOND)=564.995 E(ANGL)=237.032 | | E(DIHE)=2244.355 E(IMPR)=80.782 E(VDW )=1464.577 E(ELEC)=-22249.554 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=23.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.484 grad(E)=2.209 E(BOND)=566.639 E(ANGL)=237.664 | | E(DIHE)=2244.258 E(IMPR)=79.928 E(VDW )=1463.935 E(ELEC)=-22261.249 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=22.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.527 grad(E)=2.344 E(BOND)=566.913 E(ANGL)=237.805 | | E(DIHE)=2244.256 E(IMPR)=80.279 E(VDW )=1463.916 E(ELEC)=-22262.002 | | E(HARM)=0.000 E(CDIH)=9.384 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17646.401 grad(E)=1.553 E(BOND)=568.059 E(ANGL)=236.714 | | E(DIHE)=2244.002 E(IMPR)=78.590 E(VDW )=1463.470 E(ELEC)=-22269.287 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.432 grad(E)=1.986 E(BOND)=569.616 E(ANGL)=236.713 | | E(DIHE)=2243.903 E(IMPR)=79.502 E(VDW )=1463.388 E(ELEC)=-22272.511 | | E(HARM)=0.000 E(CDIH)=9.097 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17651.126 grad(E)=3.138 E(BOND)=571.538 E(ANGL)=235.062 | | E(DIHE)=2243.897 E(IMPR)=81.467 E(VDW )=1462.979 E(ELEC)=-22278.054 | | E(HARM)=0.000 E(CDIH)=9.167 E(NCS )=0.000 E(NOE )=22.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17652.556 grad(E)=1.935 E(BOND)=570.405 E(ANGL)=235.339 | | E(DIHE)=2243.889 E(IMPR)=78.913 E(VDW )=1463.071 E(ELEC)=-22276.142 | | E(HARM)=0.000 E(CDIH)=9.137 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.788 grad(E)=1.367 E(BOND)=570.314 E(ANGL)=234.043 | | E(DIHE)=2243.722 E(IMPR)=77.274 E(VDW )=1462.746 E(ELEC)=-22278.832 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=22.806 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17659.323 grad(E)=1.744 E(BOND)=570.774 E(ANGL)=233.837 | | E(DIHE)=2243.663 E(IMPR)=77.668 E(VDW )=1462.669 E(ELEC)=-22279.880 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=22.798 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17667.120 grad(E)=1.379 E(BOND)=568.758 E(ANGL)=233.050 | | E(DIHE)=2243.636 E(IMPR)=76.493 E(VDW )=1462.579 E(ELEC)=-22283.344 | | E(HARM)=0.000 E(CDIH)=8.911 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.781 grad(E)=2.012 E(BOND)=568.485 E(ANGL)=233.343 | | E(DIHE)=2243.648 E(IMPR)=77.320 E(VDW )=1462.675 E(ELEC)=-22285.831 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=22.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17672.236 grad(E)=3.187 E(BOND)=566.694 E(ANGL)=234.378 | | E(DIHE)=2243.197 E(IMPR)=80.128 E(VDW )=1463.416 E(ELEC)=-22291.953 | | E(HARM)=0.000 E(CDIH)=8.947 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17674.567 grad(E)=1.786 E(BOND)=566.700 E(ANGL)=233.587 | | E(DIHE)=2243.355 E(IMPR)=76.576 E(VDW )=1463.032 E(ELEC)=-22289.583 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=22.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17679.375 grad(E)=1.496 E(BOND)=565.021 E(ANGL)=233.400 | | E(DIHE)=2243.135 E(IMPR)=76.238 E(VDW )=1463.386 E(ELEC)=-22292.652 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=23.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17679.390 grad(E)=1.581 E(BOND)=564.998 E(ANGL)=233.426 | | E(DIHE)=2243.124 E(IMPR)=76.365 E(VDW )=1463.413 E(ELEC)=-22292.834 | | E(HARM)=0.000 E(CDIH)=9.084 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.452 grad(E)=1.825 E(BOND)=563.793 E(ANGL)=233.334 | | E(DIHE)=2243.003 E(IMPR)=76.790 E(VDW )=1463.733 E(ELEC)=-22295.245 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=23.190 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.568 grad(E)=1.512 E(BOND)=563.892 E(ANGL)=233.285 | | E(DIHE)=2243.020 E(IMPR)=76.289 E(VDW )=1463.671 E(ELEC)=-22294.859 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.680 grad(E)=1.127 E(BOND)=562.697 E(ANGL)=232.855 | | E(DIHE)=2242.826 E(IMPR)=76.055 E(VDW )=1463.979 E(ELEC)=-22297.087 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=23.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17687.544 grad(E)=1.601 E(BOND)=562.301 E(ANGL)=232.865 | | E(DIHE)=2242.707 E(IMPR)=77.080 E(VDW )=1464.257 E(ELEC)=-22298.670 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=23.384 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17693.725 grad(E)=1.259 E(BOND)=562.381 E(ANGL)=232.306 | | E(DIHE)=2242.405 E(IMPR)=76.579 E(VDW )=1465.389 E(ELEC)=-22305.042 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=23.579 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17694.110 grad(E)=1.579 E(BOND)=562.849 E(ANGL)=232.467 | | E(DIHE)=2242.329 E(IMPR)=77.118 E(VDW )=1465.815 E(ELEC)=-22307.064 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=23.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17695.853 grad(E)=3.278 E(BOND)=565.534 E(ANGL)=232.464 | | E(DIHE)=2242.604 E(IMPR)=80.452 E(VDW )=1467.899 E(ELEC)=-22317.779 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=23.777 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17697.813 grad(E)=1.777 E(BOND)=563.989 E(ANGL)=232.193 | | E(DIHE)=2242.478 E(IMPR)=77.151 E(VDW )=1466.955 E(ELEC)=-22313.281 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=23.718 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.502 grad(E)=1.121 E(BOND)=565.852 E(ANGL)=232.009 | | E(DIHE)=2242.662 E(IMPR)=75.888 E(VDW )=1468.185 E(ELEC)=-22319.883 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=23.734 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.860 grad(E)=1.384 E(BOND)=566.918 E(ANGL)=232.180 | | E(DIHE)=2242.737 E(IMPR)=76.071 E(VDW )=1468.677 E(ELEC)=-22322.268 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=23.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.317 grad(E)=1.448 E(BOND)=567.588 E(ANGL)=231.604 | | E(DIHE)=2242.582 E(IMPR)=76.179 E(VDW )=1469.750 E(ELEC)=-22326.457 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=23.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17706.375 grad(E)=1.649 E(BOND)=567.781 E(ANGL)=231.574 | | E(DIHE)=2242.562 E(IMPR)=76.476 E(VDW )=1469.919 E(ELEC)=-22327.071 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=23.711 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17710.003 grad(E)=1.265 E(BOND)=568.546 E(ANGL)=230.907 | | E(DIHE)=2242.510 E(IMPR)=75.889 E(VDW )=1471.307 E(ELEC)=-22331.306 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=23.666 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17710.006 grad(E)=1.306 E(BOND)=568.600 E(ANGL)=230.903 | | E(DIHE)=2242.509 E(IMPR)=75.934 E(VDW )=1471.356 E(ELEC)=-22331.445 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=23.665 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.140 grad(E)=0.923 E(BOND)=569.086 E(ANGL)=230.106 | | E(DIHE)=2242.750 E(IMPR)=75.229 E(VDW )=1472.150 E(ELEC)=-22334.802 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=23.626 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17713.665 grad(E)=1.253 E(BOND)=569.735 E(ANGL)=229.843 | | E(DIHE)=2242.911 E(IMPR)=75.526 E(VDW )=1472.674 E(ELEC)=-22336.839 | | E(HARM)=0.000 E(CDIH)=8.881 E(NCS )=0.000 E(NOE )=23.604 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17716.423 grad(E)=1.594 E(BOND)=570.945 E(ANGL)=230.070 | | E(DIHE)=2242.854 E(IMPR)=76.069 E(VDW )=1473.870 E(ELEC)=-22342.523 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=23.496 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.516 grad(E)=1.336 E(BOND)=570.653 E(ANGL)=229.953 | | E(DIHE)=2242.860 E(IMPR)=75.680 E(VDW )=1473.675 E(ELEC)=-22341.655 | | E(HARM)=0.000 E(CDIH)=8.807 E(NCS )=0.000 E(NOE )=23.512 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17719.538 grad(E)=1.231 E(BOND)=570.403 E(ANGL)=230.426 | | E(DIHE)=2242.673 E(IMPR)=75.903 E(VDW )=1474.674 E(ELEC)=-22345.478 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=23.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17719.549 grad(E)=1.307 E(BOND)=570.423 E(ANGL)=230.482 | | E(DIHE)=2242.662 E(IMPR)=76.029 E(VDW )=1474.743 E(ELEC)=-22345.722 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=23.364 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.847 grad(E)=1.115 E(BOND)=568.856 E(ANGL)=230.381 | | E(DIHE)=2242.656 E(IMPR)=75.741 E(VDW )=1475.684 E(ELEC)=-22347.867 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.914 grad(E)=1.280 E(BOND)=568.721 E(ANGL)=230.448 | | E(DIHE)=2242.660 E(IMPR)=75.937 E(VDW )=1475.853 E(ELEC)=-22348.215 | | E(HARM)=0.000 E(CDIH)=8.505 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= 0.0003 ----------------------- | Etotal =-17724.781 grad(E)=1.689 E(BOND)=566.723 E(ANGL)=229.862 | | E(DIHE)=2242.696 E(IMPR)=76.614 E(VDW )=1477.061 E(ELEC)=-22349.615 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17725.186 grad(E)=1.125 E(BOND)=567.147 E(ANGL)=229.926 | | E(DIHE)=2242.679 E(IMPR)=75.770 E(VDW )=1476.682 E(ELEC)=-22349.202 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=23.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17727.403 grad(E)=0.870 E(BOND)=566.166 E(ANGL)=229.449 | | E(DIHE)=2242.698 E(IMPR)=75.515 E(VDW )=1477.491 E(ELEC)=-22350.467 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=23.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17727.569 grad(E)=1.111 E(BOND)=565.991 E(ANGL)=229.384 | | E(DIHE)=2242.709 E(IMPR)=75.744 E(VDW )=1477.795 E(ELEC)=-22350.919 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=23.025 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17728.681 grad(E)=1.763 E(BOND)=566.162 E(ANGL)=229.721 | | E(DIHE)=2242.574 E(IMPR)=76.622 E(VDW )=1479.111 E(ELEC)=-22354.246 | | E(HARM)=0.000 E(CDIH)=8.370 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17729.096 grad(E)=1.095 E(BOND)=565.989 E(ANGL)=229.528 | | E(DIHE)=2242.617 E(IMPR)=75.739 E(VDW )=1478.648 E(ELEC)=-22353.107 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=23.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17731.174 grad(E)=0.745 E(BOND)=566.367 E(ANGL)=229.828 | | E(DIHE)=2242.442 E(IMPR)=75.445 E(VDW )=1479.526 E(ELEC)=-22356.136 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=23.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17731.571 grad(E)=1.004 E(BOND)=566.891 E(ANGL)=230.212 | | E(DIHE)=2242.332 E(IMPR)=75.736 E(VDW )=1480.140 E(ELEC)=-22358.157 | | E(HARM)=0.000 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=23.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17734.151 grad(E)=0.871 E(BOND)=567.309 E(ANGL)=229.961 | | E(DIHE)=2242.574 E(IMPR)=74.969 E(VDW )=1481.462 E(ELEC)=-22362.203 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=23.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17734.310 grad(E)=1.102 E(BOND)=567.627 E(ANGL)=230.010 | | E(DIHE)=2242.656 E(IMPR)=75.025 E(VDW )=1481.903 E(ELEC)=-22363.484 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=23.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17735.361 grad(E)=1.928 E(BOND)=568.375 E(ANGL)=229.808 | | E(DIHE)=2242.943 E(IMPR)=75.712 E(VDW )=1483.870 E(ELEC)=-22368.081 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17736.005 grad(E)=1.116 E(BOND)=567.920 E(ANGL)=229.762 | | E(DIHE)=2242.829 E(IMPR)=74.733 E(VDW )=1483.098 E(ELEC)=-22366.330 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=23.119 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17737.849 grad(E)=0.900 E(BOND)=568.466 E(ANGL)=229.495 | | E(DIHE)=2242.815 E(IMPR)=74.647 E(VDW )=1484.427 E(ELEC)=-22369.403 | | E(HARM)=0.000 E(CDIH)=8.543 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17737.863 grad(E)=0.980 E(BOND)=568.560 E(ANGL)=229.494 | | E(DIHE)=2242.815 E(IMPR)=74.729 E(VDW )=1484.559 E(ELEC)=-22369.700 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17739.568 grad(E)=0.887 E(BOND)=569.293 E(ANGL)=229.248 | | E(DIHE)=2242.796 E(IMPR)=74.780 E(VDW )=1485.778 E(ELEC)=-22373.161 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=23.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17739.630 grad(E)=1.069 E(BOND)=569.531 E(ANGL)=229.232 | | E(DIHE)=2242.793 E(IMPR)=75.002 E(VDW )=1486.069 E(ELEC)=-22373.961 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17741.486 grad(E)=0.920 E(BOND)=570.577 E(ANGL)=229.115 | | E(DIHE)=2242.709 E(IMPR)=75.005 E(VDW )=1487.654 E(ELEC)=-22378.537 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=23.253 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17741.490 grad(E)=0.967 E(BOND)=570.653 E(ANGL)=229.123 | | E(DIHE)=2242.706 E(IMPR)=75.058 E(VDW )=1487.740 E(ELEC)=-22378.777 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=23.255 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.226 grad(E)=0.889 E(BOND)=570.936 E(ANGL)=228.990 | | E(DIHE)=2242.480 E(IMPR)=75.433 E(VDW )=1489.087 E(ELEC)=-22382.140 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=23.308 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17743.262 grad(E)=1.024 E(BOND)=571.036 E(ANGL)=229.004 | | E(DIHE)=2242.444 E(IMPR)=75.646 E(VDW )=1489.317 E(ELEC)=-22382.696 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=23.317 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17744.666 grad(E)=1.107 E(BOND)=570.716 E(ANGL)=228.845 | | E(DIHE)=2242.415 E(IMPR)=76.029 E(VDW )=1491.081 E(ELEC)=-22385.520 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=23.387 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17744.729 grad(E)=0.900 E(BOND)=570.716 E(ANGL)=228.835 | | E(DIHE)=2242.418 E(IMPR)=75.765 E(VDW )=1490.771 E(ELEC)=-22385.036 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=23.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17746.318 grad(E)=0.614 E(BOND)=569.781 E(ANGL)=228.432 | | E(DIHE)=2242.350 E(IMPR)=75.443 E(VDW )=1492.054 E(ELEC)=-22386.177 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=23.416 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17746.619 grad(E)=0.828 E(BOND)=569.374 E(ANGL)=228.309 | | E(DIHE)=2242.309 E(IMPR)=75.588 E(VDW )=1492.928 E(ELEC)=-22386.931 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=23.444 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17748.206 grad(E)=0.925 E(BOND)=568.677 E(ANGL)=228.396 | | E(DIHE)=2242.110 E(IMPR)=75.260 E(VDW )=1494.874 E(ELEC)=-22389.586 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=23.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17748.206 grad(E)=0.920 E(BOND)=568.679 E(ANGL)=228.394 | | E(DIHE)=2242.111 E(IMPR)=75.257 E(VDW )=1494.863 E(ELEC)=-22389.572 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=23.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17748.953 grad(E)=1.442 E(BOND)=568.614 E(ANGL)=229.005 | | E(DIHE)=2241.871 E(IMPR)=75.537 E(VDW )=1496.811 E(ELEC)=-22392.722 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17749.244 grad(E)=0.887 E(BOND)=568.551 E(ANGL)=228.734 | | E(DIHE)=2241.952 E(IMPR)=75.053 E(VDW )=1496.127 E(ELEC)=-22391.633 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17750.475 grad(E)=0.618 E(BOND)=568.644 E(ANGL)=228.959 | | E(DIHE)=2241.778 E(IMPR)=74.821 E(VDW )=1497.209 E(ELEC)=-22393.587 | | E(HARM)=0.000 E(CDIH)=8.216 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17750.582 grad(E)=0.787 E(BOND)=568.771 E(ANGL)=229.105 | | E(DIHE)=2241.711 E(IMPR)=74.939 E(VDW )=1497.646 E(ELEC)=-22394.358 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17751.873 grad(E)=0.733 E(BOND)=568.702 E(ANGL)=228.567 | | E(DIHE)=2241.605 E(IMPR)=74.780 E(VDW )=1498.813 E(ELEC)=-22396.015 | | E(HARM)=0.000 E(CDIH)=8.196 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17751.943 grad(E)=0.919 E(BOND)=568.759 E(ANGL)=228.461 | | E(DIHE)=2241.576 E(IMPR)=74.900 E(VDW )=1499.163 E(ELEC)=-22396.499 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=23.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17753.117 grad(E)=0.940 E(BOND)=568.668 E(ANGL)=227.654 | | E(DIHE)=2241.581 E(IMPR)=74.811 E(VDW )=1500.792 E(ELEC)=-22398.588 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=23.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17753.139 grad(E)=0.818 E(BOND)=568.647 E(ANGL)=227.730 | | E(DIHE)=2241.579 E(IMPR)=74.718 E(VDW )=1500.591 E(ELEC)=-22398.336 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=23.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17754.429 grad(E)=0.614 E(BOND)=568.972 E(ANGL)=227.424 | | E(DIHE)=2241.607 E(IMPR)=74.477 E(VDW )=1501.707 E(ELEC)=-22400.544 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17754.637 grad(E)=0.848 E(BOND)=569.330 E(ANGL)=227.343 | | E(DIHE)=2241.628 E(IMPR)=74.596 E(VDW )=1502.387 E(ELEC)=-22401.853 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=23.472 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17755.267 grad(E)=1.333 E(BOND)=570.812 E(ANGL)=227.624 | | E(DIHE)=2241.536 E(IMPR)=75.190 E(VDW )=1504.256 E(ELEC)=-22406.440 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=23.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17755.586 grad(E)=0.785 E(BOND)=570.188 E(ANGL)=227.465 | | E(DIHE)=2241.567 E(IMPR)=74.578 E(VDW )=1503.560 E(ELEC)=-22404.760 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=23.473 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17756.695 grad(E)=0.597 E(BOND)=570.814 E(ANGL)=227.567 | | E(DIHE)=2241.573 E(IMPR)=74.338 E(VDW )=1504.626 E(ELEC)=-22407.388 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=23.460 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17756.861 grad(E)=0.821 E(BOND)=571.305 E(ANGL)=227.712 | | E(DIHE)=2241.579 E(IMPR)=74.414 E(VDW )=1505.239 E(ELEC)=-22408.867 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=23.454 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17757.424 grad(E)=1.282 E(BOND)=571.902 E(ANGL)=227.489 | | E(DIHE)=2241.727 E(IMPR)=74.630 E(VDW )=1506.982 E(ELEC)=-22411.986 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=23.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17757.679 grad(E)=0.769 E(BOND)=571.622 E(ANGL)=227.529 | | E(DIHE)=2241.673 E(IMPR)=74.216 E(VDW )=1506.350 E(ELEC)=-22410.870 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=23.425 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17758.767 grad(E)=0.536 E(BOND)=571.342 E(ANGL)=226.998 | | E(DIHE)=2241.699 E(IMPR)=74.086 E(VDW )=1507.355 E(ELEC)=-22412.041 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=23.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-17759.165 grad(E)=0.742 E(BOND)=571.300 E(ANGL)=226.612 | | E(DIHE)=2241.732 E(IMPR)=74.223 E(VDW )=1508.459 E(ELEC)=-22413.291 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=23.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17760.212 grad(E)=1.129 E(BOND)=571.301 E(ANGL)=226.566 | | E(DIHE)=2241.622 E(IMPR)=74.991 E(VDW )=1510.435 E(ELEC)=-22416.518 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=23.328 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17760.279 grad(E)=0.894 E(BOND)=571.245 E(ANGL)=226.536 | | E(DIHE)=2241.641 E(IMPR)=74.676 E(VDW )=1510.039 E(ELEC)=-22415.883 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=23.333 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.335 grad(E)=0.729 E(BOND)=571.677 E(ANGL)=226.701 | | E(DIHE)=2241.625 E(IMPR)=74.644 E(VDW )=1511.735 E(ELEC)=-22419.081 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=23.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.338 grad(E)=0.692 E(BOND)=571.643 E(ANGL)=226.684 | | E(DIHE)=2241.626 E(IMPR)=74.615 E(VDW )=1511.650 E(ELEC)=-22418.924 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=23.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.256 grad(E)=0.496 E(BOND)=571.554 E(ANGL)=226.535 | | E(DIHE)=2241.713 E(IMPR)=74.282 E(VDW )=1512.687 E(ELEC)=-22420.687 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=23.365 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17762.475 grad(E)=0.698 E(BOND)=571.622 E(ANGL)=226.505 | | E(DIHE)=2241.790 E(IMPR)=74.252 E(VDW )=1513.509 E(ELEC)=-22422.061 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17763.268 grad(E)=1.043 E(BOND)=570.934 E(ANGL)=226.636 | | E(DIHE)=2241.755 E(IMPR)=74.342 E(VDW )=1515.531 E(ELEC)=-22424.301 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=23.460 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17763.348 grad(E)=0.785 E(BOND)=571.038 E(ANGL)=226.570 | | E(DIHE)=2241.761 E(IMPR)=74.159 E(VDW )=1515.057 E(ELEC)=-22423.783 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=23.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.154 grad(E)=0.755 E(BOND)=570.329 E(ANGL)=226.739 | | E(DIHE)=2241.589 E(IMPR)=74.108 E(VDW )=1516.677 E(ELEC)=-22425.190 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=23.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.159 grad(E)=0.699 E(BOND)=570.368 E(ANGL)=226.719 | | E(DIHE)=2241.600 E(IMPR)=74.072 E(VDW )=1516.560 E(ELEC)=-22425.090 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=23.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.980 grad(E)=0.587 E(BOND)=570.026 E(ANGL)=226.633 | | E(DIHE)=2241.512 E(IMPR)=73.909 E(VDW )=1517.764 E(ELEC)=-22426.471 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=23.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17765.049 grad(E)=0.767 E(BOND)=569.950 E(ANGL)=226.637 | | E(DIHE)=2241.479 E(IMPR)=73.991 E(VDW )=1518.234 E(ELEC)=-22427.003 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=23.557 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17765.994 grad(E)=0.603 E(BOND)=570.207 E(ANGL)=226.517 | | E(DIHE)=2241.521 E(IMPR)=73.622 E(VDW )=1519.976 E(ELEC)=-22429.819 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=23.588 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17765.998 grad(E)=0.640 E(BOND)=570.238 E(ANGL)=226.518 | | E(DIHE)=2241.524 E(IMPR)=73.631 E(VDW )=1520.092 E(ELEC)=-22430.004 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=23.590 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17766.956 grad(E)=0.469 E(BOND)=570.631 E(ANGL)=226.581 | | E(DIHE)=2241.430 E(IMPR)=73.631 E(VDW )=1521.401 E(ELEC)=-22432.631 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=23.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.192 grad(E)=0.669 E(BOND)=571.132 E(ANGL)=226.754 | | E(DIHE)=2241.360 E(IMPR)=73.820 E(VDW )=1522.462 E(ELEC)=-22434.728 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=23.576 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-17767.621 grad(E)=1.370 E(BOND)=571.862 E(ANGL)=227.087 | | E(DIHE)=2241.180 E(IMPR)=74.649 E(VDW )=1524.796 E(ELEC)=-22438.860 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=23.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17767.919 grad(E)=0.795 E(BOND)=571.500 E(ANGL)=226.907 | | E(DIHE)=2241.248 E(IMPR)=74.004 E(VDW )=1523.878 E(ELEC)=-22437.250 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=23.564 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.812 grad(E)=0.521 E(BOND)=571.735 E(ANGL)=226.947 | | E(DIHE)=2241.187 E(IMPR)=73.852 E(VDW )=1525.254 E(ELEC)=-22439.465 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=23.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.861 grad(E)=0.632 E(BOND)=571.859 E(ANGL)=226.996 | | E(DIHE)=2241.171 E(IMPR)=73.918 E(VDW )=1525.662 E(ELEC)=-22440.112 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=23.553 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.643 grad(E)=0.540 E(BOND)=572.104 E(ANGL)=226.829 | | E(DIHE)=2241.164 E(IMPR)=73.636 E(VDW )=1526.749 E(ELEC)=-22441.978 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=23.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17769.731 grad(E)=0.734 E(BOND)=572.287 E(ANGL)=226.789 | | E(DIHE)=2241.164 E(IMPR)=73.656 E(VDW )=1527.264 E(ELEC)=-22442.848 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=23.537 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.483 grad(E)=0.828 E(BOND)=572.954 E(ANGL)=226.828 | | E(DIHE)=2241.120 E(IMPR)=73.653 E(VDW )=1528.845 E(ELEC)=-22445.891 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=23.507 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.497 grad(E)=0.723 E(BOND)=572.855 E(ANGL)=226.810 | | E(DIHE)=2241.125 E(IMPR)=73.585 E(VDW )=1528.653 E(ELEC)=-22445.526 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=23.510 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17771.394 grad(E)=0.547 E(BOND)=573.291 E(ANGL)=227.008 | | E(DIHE)=2241.111 E(IMPR)=73.600 E(VDW )=1530.025 E(ELEC)=-22448.130 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=23.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17771.433 grad(E)=0.662 E(BOND)=573.450 E(ANGL)=227.090 | | E(DIHE)=2241.111 E(IMPR)=73.703 E(VDW )=1530.381 E(ELEC)=-22448.796 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=23.461 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.308 grad(E)=0.626 E(BOND)=573.338 E(ANGL)=227.037 | | E(DIHE)=2241.242 E(IMPR)=73.607 E(VDW )=1531.820 E(ELEC)=-22450.879 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17772.319 grad(E)=0.700 E(BOND)=573.347 E(ANGL)=227.045 | | E(DIHE)=2241.259 E(IMPR)=73.652 E(VDW )=1532.004 E(ELEC)=-22451.141 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=23.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.144 grad(E)=0.664 E(BOND)=573.073 E(ANGL)=226.742 | | E(DIHE)=2241.322 E(IMPR)=73.558 E(VDW )=1533.517 E(ELEC)=-22453.030 | | E(HARM)=0.000 E(CDIH)=8.325 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.148 grad(E)=0.620 E(BOND)=573.077 E(ANGL)=226.753 | | E(DIHE)=2241.317 E(IMPR)=73.533 E(VDW )=1533.417 E(ELEC)=-22452.908 | | E(HARM)=0.000 E(CDIH)=8.310 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.890 grad(E)=0.599 E(BOND)=572.657 E(ANGL)=226.703 | | E(DIHE)=2241.314 E(IMPR)=73.510 E(VDW )=1534.499 E(ELEC)=-22454.159 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=23.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.902 grad(E)=0.682 E(BOND)=572.619 E(ANGL)=226.710 | | E(DIHE)=2241.315 E(IMPR)=73.561 E(VDW )=1534.661 E(ELEC)=-22454.344 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=23.309 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.386 grad(E)=0.891 E(BOND)=572.412 E(ANGL)=227.086 | | E(DIHE)=2241.342 E(IMPR)=73.608 E(VDW )=1535.988 E(ELEC)=-22456.162 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=23.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17774.457 grad(E)=0.632 E(BOND)=572.434 E(ANGL)=226.966 | | E(DIHE)=2241.334 E(IMPR)=73.459 E(VDW )=1535.635 E(ELEC)=-22455.684 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=23.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.138 grad(E)=0.440 E(BOND)=572.329 E(ANGL)=227.243 | | E(DIHE)=2241.392 E(IMPR)=73.173 E(VDW )=1536.537 E(ELEC)=-22457.131 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=23.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17775.290 grad(E)=0.605 E(BOND)=572.341 E(ANGL)=227.517 | | E(DIHE)=2241.438 E(IMPR)=73.141 E(VDW )=1537.217 E(ELEC)=-22458.206 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=23.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17776.034 grad(E)=0.710 E(BOND)=572.364 E(ANGL)=227.416 | | E(DIHE)=2241.495 E(IMPR)=72.958 E(VDW )=1538.559 E(ELEC)=-22460.312 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=23.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.035 grad(E)=0.688 E(BOND)=572.358 E(ANGL)=227.415 | | E(DIHE)=2241.493 E(IMPR)=72.951 E(VDW )=1538.517 E(ELEC)=-22460.247 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=23.248 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17776.662 grad(E)=0.681 E(BOND)=572.725 E(ANGL)=227.000 | | E(DIHE)=2241.375 E(IMPR)=72.992 E(VDW )=1539.709 E(ELEC)=-22462.024 | | E(HARM)=0.000 E(CDIH)=8.344 E(NCS )=0.000 E(NOE )=23.216 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.678 grad(E)=0.582 E(BOND)=572.654 E(ANGL)=227.044 | | E(DIHE)=2241.391 E(IMPR)=72.923 E(VDW )=1539.546 E(ELEC)=-22461.784 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=23.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.330 grad(E)=0.414 E(BOND)=572.802 E(ANGL)=226.653 | | E(DIHE)=2241.297 E(IMPR)=73.071 E(VDW )=1540.246 E(ELEC)=-22462.740 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=23.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17777.453 grad(E)=0.571 E(BOND)=572.994 E(ANGL)=226.449 | | E(DIHE)=2241.238 E(IMPR)=73.308 E(VDW )=1540.717 E(ELEC)=-22463.371 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=23.176 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17777.997 grad(E)=0.822 E(BOND)=573.516 E(ANGL)=226.113 | | E(DIHE)=2241.257 E(IMPR)=73.542 E(VDW )=1541.933 E(ELEC)=-22465.591 | | E(HARM)=0.000 E(CDIH)=8.093 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17778.038 grad(E)=0.638 E(BOND)=573.375 E(ANGL)=226.164 | | E(DIHE)=2241.252 E(IMPR)=73.395 E(VDW )=1541.674 E(ELEC)=-22465.124 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=23.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17778.577 grad(E)=0.594 E(BOND)=573.907 E(ANGL)=226.114 | | E(DIHE)=2241.294 E(IMPR)=73.307 E(VDW )=1542.621 E(ELEC)=-22467.232 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=23.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17778.581 grad(E)=0.548 E(BOND)=573.860 E(ANGL)=226.112 | | E(DIHE)=2241.290 E(IMPR)=73.287 E(VDW )=1542.551 E(ELEC)=-22467.078 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=23.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.112 grad(E)=0.452 E(BOND)=574.141 E(ANGL)=226.150 | | E(DIHE)=2241.179 E(IMPR)=73.303 E(VDW )=1543.155 E(ELEC)=-22468.459 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=23.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17779.174 grad(E)=0.614 E(BOND)=574.322 E(ANGL)=226.194 | | E(DIHE)=2241.127 E(IMPR)=73.421 E(VDW )=1543.447 E(ELEC)=-22469.117 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=23.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.725 grad(E)=0.589 E(BOND)=574.494 E(ANGL)=226.142 | | E(DIHE)=2240.935 E(IMPR)=73.596 E(VDW )=1544.263 E(ELEC)=-22470.518 | | E(HARM)=0.000 E(CDIH)=8.223 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17779.727 grad(E)=0.548 E(BOND)=574.475 E(ANGL)=226.141 | | E(DIHE)=2240.948 E(IMPR)=73.559 E(VDW )=1544.207 E(ELEC)=-22470.424 | | E(HARM)=0.000 E(CDIH)=8.227 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.320 grad(E)=0.447 E(BOND)=574.127 E(ANGL)=225.750 | | E(DIHE)=2240.955 E(IMPR)=73.508 E(VDW )=1544.716 E(ELEC)=-22470.781 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.404 grad(E)=0.620 E(BOND)=574.001 E(ANGL)=225.582 | | E(DIHE)=2240.964 E(IMPR)=73.598 E(VDW )=1544.996 E(ELEC)=-22470.972 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=23.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.902 grad(E)=0.754 E(BOND)=573.459 E(ANGL)=225.202 | | E(DIHE)=2240.928 E(IMPR)=73.715 E(VDW )=1545.727 E(ELEC)=-22471.499 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=23.078 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.939 grad(E)=0.582 E(BOND)=573.549 E(ANGL)=225.265 | | E(DIHE)=2240.935 E(IMPR)=73.595 E(VDW )=1545.573 E(ELEC)=-22471.390 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=23.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17781.568 grad(E)=0.399 E(BOND)=573.357 E(ANGL)=225.395 | | E(DIHE)=2240.899 E(IMPR)=73.514 E(VDW )=1546.020 E(ELEC)=-22472.273 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=23.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17781.654 grad(E)=0.524 E(BOND)=573.329 E(ANGL)=225.511 | | E(DIHE)=2240.886 E(IMPR)=73.581 E(VDW )=1546.262 E(ELEC)=-22472.738 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=23.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17782.161 grad(E)=0.682 E(BOND)=573.354 E(ANGL)=226.270 | | E(DIHE)=2240.685 E(IMPR)=73.765 E(VDW )=1546.792 E(ELEC)=-22474.247 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=22.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.170 grad(E)=0.601 E(BOND)=573.336 E(ANGL)=226.174 | | E(DIHE)=2240.707 E(IMPR)=73.705 E(VDW )=1546.731 E(ELEC)=-22474.076 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=22.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.572 grad(E)=0.659 E(BOND)=573.316 E(ANGL)=226.666 | | E(DIHE)=2240.547 E(IMPR)=73.828 E(VDW )=1547.152 E(ELEC)=-22475.184 | | E(HARM)=0.000 E(CDIH)=8.223 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.593 grad(E)=0.529 E(BOND)=573.303 E(ANGL)=226.568 | | E(DIHE)=2240.575 E(IMPR)=73.742 E(VDW )=1547.075 E(ELEC)=-22474.985 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=22.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.074 grad(E)=0.352 E(BOND)=573.116 E(ANGL)=226.445 | | E(DIHE)=2240.584 E(IMPR)=73.613 E(VDW )=1547.317 E(ELEC)=-22475.339 | | E(HARM)=0.000 E(CDIH)=8.333 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17783.214 grad(E)=0.465 E(BOND)=573.037 E(ANGL)=226.394 | | E(DIHE)=2240.599 E(IMPR)=73.622 E(VDW )=1547.541 E(ELEC)=-22475.656 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=22.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17783.735 grad(E)=0.505 E(BOND)=572.928 E(ANGL)=226.101 | | E(DIHE)=2240.620 E(IMPR)=73.718 E(VDW )=1547.921 E(ELEC)=-22476.128 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=22.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.738 grad(E)=0.547 E(BOND)=572.930 E(ANGL)=226.083 | | E(DIHE)=2240.622 E(IMPR)=73.748 E(VDW )=1547.954 E(ELEC)=-22476.168 | | E(HARM)=0.000 E(CDIH)=8.303 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 | ------------------------------------------------------------------------------- NBONDS: found 666751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.141 grad(E)=0.593 E(BOND)=573.368 E(ANGL)=225.914 | | E(DIHE)=2240.554 E(IMPR)=74.007 E(VDW )=1548.330 E(ELEC)=-22477.232 | | E(HARM)=0.000 E(CDIH)=8.158 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17784.164 grad(E)=0.474 E(BOND)=573.267 E(ANGL)=225.932 | | E(DIHE)=2240.566 E(IMPR)=73.898 E(VDW )=1548.258 E(ELEC)=-22477.034 | | E(HARM)=0.000 E(CDIH)=8.184 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.594 grad(E)=0.395 E(BOND)=573.647 E(ANGL)=225.831 | | E(DIHE)=2240.590 E(IMPR)=73.905 E(VDW )=1548.482 E(ELEC)=-22478.022 | | E(HARM)=0.000 E(CDIH)=8.226 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17784.646 grad(E)=0.539 E(BOND)=573.878 E(ANGL)=225.807 | | E(DIHE)=2240.603 E(IMPR)=73.990 E(VDW )=1548.594 E(ELEC)=-22478.505 | | E(HARM)=0.000 E(CDIH)=8.248 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.983 grad(E)=0.640 E(BOND)=574.391 E(ANGL)=225.803 | | E(DIHE)=2240.690 E(IMPR)=73.958 E(VDW )=1548.899 E(ELEC)=-22479.752 | | E(HARM)=0.000 E(CDIH)=8.317 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17785.017 grad(E)=0.476 E(BOND)=574.252 E(ANGL)=225.792 | | E(DIHE)=2240.669 E(IMPR)=73.889 E(VDW )=1548.826 E(ELEC)=-22479.464 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=22.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.434 grad(E)=0.350 E(BOND)=574.254 E(ANGL)=225.783 | | E(DIHE)=2240.658 E(IMPR)=73.809 E(VDW )=1548.988 E(ELEC)=-22479.876 | | E(HARM)=0.000 E(CDIH)=8.244 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17785.542 grad(E)=0.500 E(BOND)=574.326 E(ANGL)=225.823 | | E(DIHE)=2240.651 E(IMPR)=73.851 E(VDW )=1549.127 E(ELEC)=-22480.215 | | E(HARM)=0.000 E(CDIH)=8.201 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17785.751 grad(E)=0.881 E(BOND)=574.369 E(ANGL)=225.868 | | E(DIHE)=2240.554 E(IMPR)=74.083 E(VDW )=1549.484 E(ELEC)=-22480.920 | | E(HARM)=0.000 E(CDIH)=8.128 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17785.870 grad(E)=0.519 E(BOND)=574.323 E(ANGL)=225.832 | | E(DIHE)=2240.590 E(IMPR)=73.852 E(VDW )=1549.347 E(ELEC)=-22480.656 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=22.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.305 grad(E)=0.341 E(BOND)=574.288 E(ANGL)=225.879 | | E(DIHE)=2240.524 E(IMPR)=73.759 E(VDW )=1549.569 E(ELEC)=-22481.187 | | E(HARM)=0.000 E(CDIH)=8.173 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17786.359 grad(E)=0.439 E(BOND)=574.318 E(ANGL)=225.931 | | E(DIHE)=2240.493 E(IMPR)=73.791 E(VDW )=1549.681 E(ELEC)=-22481.447 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=22.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.797 grad(E)=0.367 E(BOND)=574.300 E(ANGL)=226.149 | | E(DIHE)=2240.480 E(IMPR)=73.647 E(VDW )=1549.894 E(ELEC)=-22482.197 | | E(HARM)=0.000 E(CDIH)=8.234 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17786.831 grad(E)=0.472 E(BOND)=574.325 E(ANGL)=226.249 | | E(DIHE)=2240.476 E(IMPR)=73.661 E(VDW )=1549.974 E(ELEC)=-22482.467 | | E(HARM)=0.000 E(CDIH)=8.254 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17787.175 grad(E)=0.649 E(BOND)=574.132 E(ANGL)=226.409 | | E(DIHE)=2240.482 E(IMPR)=73.764 E(VDW )=1550.253 E(ELEC)=-22483.081 | | E(HARM)=0.000 E(CDIH)=8.169 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17787.202 grad(E)=0.501 E(BOND)=574.152 E(ANGL)=226.362 | | E(DIHE)=2240.480 E(IMPR)=73.679 E(VDW )=1550.192 E(ELEC)=-22482.951 | | E(HARM)=0.000 E(CDIH)=8.187 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.537 grad(E)=0.502 E(BOND)=573.817 E(ANGL)=226.271 | | E(DIHE)=2240.448 E(IMPR)=73.761 E(VDW )=1550.368 E(ELEC)=-22482.984 | | E(HARM)=0.000 E(CDIH)=8.087 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17787.541 grad(E)=0.456 E(BOND)=573.840 E(ANGL)=226.275 | | E(DIHE)=2240.450 E(IMPR)=73.733 E(VDW )=1550.352 E(ELEC)=-22482.981 | | E(HARM)=0.000 E(CDIH)=8.096 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.884 grad(E)=0.388 E(BOND)=573.522 E(ANGL)=226.082 | | E(DIHE)=2240.399 E(IMPR)=73.716 E(VDW )=1550.460 E(ELEC)=-22482.848 | | E(HARM)=0.000 E(CDIH)=8.090 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17787.904 grad(E)=0.484 E(BOND)=573.445 E(ANGL)=226.035 | | E(DIHE)=2240.384 E(IMPR)=73.762 E(VDW )=1550.494 E(ELEC)=-22482.807 | | E(HARM)=0.000 E(CDIH)=8.088 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17788.280 grad(E)=0.401 E(BOND)=573.337 E(ANGL)=225.931 | | E(DIHE)=2240.363 E(IMPR)=73.691 E(VDW )=1550.591 E(ELEC)=-22483.036 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17788.280 grad(E)=0.416 E(BOND)=573.336 E(ANGL)=225.929 | | E(DIHE)=2240.363 E(IMPR)=73.696 E(VDW )=1550.595 E(ELEC)=-22483.045 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17788.665 grad(E)=0.321 E(BOND)=573.622 E(ANGL)=226.007 | | E(DIHE)=2240.366 E(IMPR)=73.643 E(VDW )=1550.618 E(ELEC)=-22483.763 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=22.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17788.736 grad(E)=0.452 E(BOND)=573.865 E(ANGL)=226.093 | | E(DIHE)=2240.369 E(IMPR)=73.685 E(VDW )=1550.636 E(ELEC)=-22484.230 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=22.710 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17788.914 grad(E)=0.787 E(BOND)=574.329 E(ANGL)=226.149 | | E(DIHE)=2240.262 E(IMPR)=73.931 E(VDW )=1550.635 E(ELEC)=-22485.049 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17789.019 grad(E)=0.459 E(BOND)=574.128 E(ANGL)=226.111 | | E(DIHE)=2240.302 E(IMPR)=73.714 E(VDW )=1550.634 E(ELEC)=-22484.741 | | E(HARM)=0.000 E(CDIH)=8.130 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17789.382 grad(E)=0.321 E(BOND)=574.223 E(ANGL)=226.004 | | E(DIHE)=2240.220 E(IMPR)=73.665 E(VDW )=1550.601 E(ELEC)=-22484.927 | | E(HARM)=0.000 E(CDIH)=8.145 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17789.414 grad(E)=0.406 E(BOND)=574.292 E(ANGL)=225.982 | | E(DIHE)=2240.188 E(IMPR)=73.700 E(VDW )=1550.590 E(ELEC)=-22484.999 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17789.776 grad(E)=0.394 E(BOND)=574.178 E(ANGL)=225.881 | | E(DIHE)=2240.165 E(IMPR)=73.593 E(VDW )=1550.578 E(ELEC)=-22484.997 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=22.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17789.785 grad(E)=0.462 E(BOND)=574.171 E(ANGL)=225.870 | | E(DIHE)=2240.161 E(IMPR)=73.606 E(VDW )=1550.577 E(ELEC)=-22484.996 | | E(HARM)=0.000 E(CDIH)=8.165 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.030 grad(E)=0.632 E(BOND)=574.225 E(ANGL)=225.873 | | E(DIHE)=2240.155 E(IMPR)=73.674 E(VDW )=1550.588 E(ELEC)=-22485.330 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17790.062 grad(E)=0.458 E(BOND)=574.195 E(ANGL)=225.863 | | E(DIHE)=2240.156 E(IMPR)=73.592 E(VDW )=1550.584 E(ELEC)=-22485.247 | | E(HARM)=0.000 E(CDIH)=8.147 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.406 grad(E)=0.326 E(BOND)=574.352 E(ANGL)=225.973 | | E(DIHE)=2240.156 E(IMPR)=73.550 E(VDW )=1550.600 E(ELEC)=-22485.795 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=22.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17790.432 grad(E)=0.411 E(BOND)=574.433 E(ANGL)=226.029 | | E(DIHE)=2240.156 E(IMPR)=73.589 E(VDW )=1550.607 E(ELEC)=-22485.992 | | E(HARM)=0.000 E(CDIH)=8.109 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.735 grad(E)=0.434 E(BOND)=574.485 E(ANGL)=226.281 | | E(DIHE)=2240.112 E(IMPR)=73.472 E(VDW )=1550.638 E(ELEC)=-22486.476 | | E(HARM)=0.000 E(CDIH)=8.125 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17790.736 grad(E)=0.445 E(BOND)=574.488 E(ANGL)=226.288 | | E(DIHE)=2240.111 E(IMPR)=73.474 E(VDW )=1550.639 E(ELEC)=-22486.487 | | E(HARM)=0.000 E(CDIH)=8.125 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.798 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.348 E(NOE)= 6.060 NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.798 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.348 E(NOE)= 6.060 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($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= 3.725 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.087 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.178 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.138 E(NOE)= 0.952 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.486 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.735 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.424 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.194 E(NOE)= 1.877 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.697 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.401 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.171 E(NOE)= 1.461 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.798 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.348 E(NOE)= 6.060 ========== spectrum 1 restraint 912 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.771 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.131 E(NOE)= 0.864 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 10 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 10 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.190882E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 56.494 Energy= 0.017 C= 1.000 Equil= 28.000 Delta= -7.494 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.973 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.972571 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 34 C | 35 N ) 1.392 1.341 0.051 0.659 250.000 ( 76 C | 77 N ) 1.276 1.329 -0.053 0.700 250.000 ( 85 C | 86 N ) 1.276 1.329 -0.053 0.700 250.000 ( 95 CA | 95 CB ) 1.600 1.540 0.060 0.913 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187186E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 CB | 6 CA | 6 C ) 115.178 110.109 5.068 1.956 250.000 ( 11 CE | 11 NZ | 11 HZ2 ) 115.353 109.469 5.884 0.527 50.000 ( 22 N | 22 CA | 22 C ) 105.687 111.140 -5.452 2.264 250.000 ( 43 N | 43 CA | 43 C ) 105.925 111.140 -5.215 2.071 250.000 ( 50 HN | 50 N | 50 CA ) 111.935 119.237 -7.302 0.812 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.332 124.504 -5.172 0.407 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.583 120.002 -5.418 0.447 50.000 ( 56 N | 56 CA | 56 C ) 105.754 111.140 -5.386 2.209 250.000 ( 63 N | 63 CA | 63 C ) 105.101 111.140 -6.039 2.777 250.000 ( 76 N | 76 CA | 76 HA ) 99.339 108.051 -8.712 1.156 50.000 ( 76 N | 76 CA | 76 CB ) 115.850 110.476 5.374 2.199 250.000 ( 76 N | 76 CA | 76 C ) 119.033 111.140 7.893 4.745 250.000 ( 76 HA | 76 CA | 76 C ) 99.089 108.991 -9.902 1.493 50.000 ( 75 C | 76 N | 76 HN ) 112.198 119.249 -7.051 0.757 50.000 ( 77 C | 78 N | 78 HN ) 113.531 119.249 -5.718 0.498 50.000 ( 88 N | 88 CA | 88 C ) 105.198 111.140 -5.942 2.689 250.000 ( 89 N | 89 CA | 89 C ) 105.325 111.140 -5.815 2.575 250.000 ( 95 CB | 95 CA | 95 C ) 114.152 109.075 5.076 1.962 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.071 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07087 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.709 180.000 6.291 1.206 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 173.723 180.000 6.277 1.200 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.355 180.000 6.645 1.345 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.551 180.000 -5.449 0.905 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.636 180.000 -6.364 1.234 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.214 180.000 5.786 1.020 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 172.413 180.000 7.587 1.754 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.748 180.000 5.252 0.840 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.691 180.000 5.309 0.859 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.349 180.000 5.651 0.973 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 172.250 180.000 7.750 1.829 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -171.652 180.000 -8.348 2.123 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.916 180.000 6.084 1.128 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.751 180.000 -5.249 0.839 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.498 180.000 -5.502 0.922 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.737 180.000 8.263 2.080 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.720 180.000 -11.280 3.876 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.624 180.000 -5.376 0.880 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.321 180.000 5.679 0.982 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.562 180.000 -5.438 0.901 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.237 180.000 9.763 2.904 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.063 180.000 -5.937 1.074 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.841 180.000 7.159 1.561 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.955 180.000 6.045 1.113 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 172.368 180.000 7.632 1.775 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.941 180.000 5.059 0.780 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -170.455 180.000 -9.545 2.775 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.454 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45379 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4923 SELRPN: 1677 atoms have been selected out of 4923 SELRPN: 1677 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 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 4923 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9738 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17977.409 grad(E)=2.788 E(BOND)=574.488 E(ANGL)=110.108 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1550.639 E(ELEC)=-22486.487 | | E(HARM)=0.000 E(CDIH)=8.125 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= 2 ------ stepsize= 0.4503 ----------------------- | Etotal =5860.240 grad(E)=121.157 E(BOND)=7679.262 E(ANGL)=15497.571 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=2081.104 E(ELEC)=-21671.541 | | E(HARM)=0.000 E(CDIH)=8.125 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= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-17977.513 grad(E)=2.793 E(BOND)=573.274 E(ANGL)=109.644 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1550.459 E(ELEC)=-22484.735 | | E(HARM)=0.000 E(CDIH)=8.125 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17977.686 grad(E)=2.789 E(BOND)=573.042 E(ANGL)=109.842 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1550.272 E(ELEC)=-22484.684 | | E(HARM)=0.000 E(CDIH)=8.125 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17977.834 grad(E)=2.794 E(BOND)=572.682 E(ANGL)=110.326 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1549.892 E(ELEC)=-22484.577 | | E(HARM)=0.000 E(CDIH)=8.125 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-17978.314 grad(E)=2.790 E(BOND)=572.339 E(ANGL)=110.311 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1549.434 E(ELEC)=-22484.242 | | E(HARM)=0.000 E(CDIH)=8.125 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-17978.472 grad(E)=2.795 E(BOND)=572.222 E(ANGL)=110.326 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1549.036 E(ELEC)=-22483.900 | | E(HARM)=0.000 E(CDIH)=8.125 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= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-17978.702 grad(E)=2.815 E(BOND)=574.039 E(ANGL)=109.337 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.293 E(ELEC)=-22484.215 | | E(HARM)=0.000 E(CDIH)=8.125 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-17978.861 grad(E)=2.795 E(BOND)=573.187 E(ANGL)=109.644 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.559 E(ELEC)=-22484.095 | | E(HARM)=0.000 E(CDIH)=8.125 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= 10 ------ stepsize= 0.0010 ----------------------- | Etotal =-17978.409 grad(E)=2.854 E(BOND)=577.433 E(ANGL)=111.469 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.344 E(ELEC)=-22489.500 | | E(HARM)=0.000 E(CDIH)=8.125 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17978.983 grad(E)=2.787 E(BOND)=574.437 E(ANGL)=110.054 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.482 E(ELEC)=-22485.799 | | E(HARM)=0.000 E(CDIH)=8.125 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17979.040 grad(E)=2.787 E(BOND)=574.425 E(ANGL)=110.072 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.436 E(ELEC)=-22485.817 | | E(HARM)=0.000 E(CDIH)=8.125 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= 13 ------ stepsize= 0.0027 ----------------------- | Etotal =-17979.456 grad(E)=2.789 E(BOND)=574.374 E(ANGL)=110.250 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1548.045 E(ELEC)=-22485.969 | | E(HARM)=0.000 E(CDIH)=8.125 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= 14 ------ stepsize= 0.0049 ----------------------- | Etotal =-17979.749 grad(E)=2.805 E(BOND)=574.536 E(ANGL)=110.645 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1547.433 E(ELEC)=-22486.207 | | E(HARM)=0.000 E(CDIH)=8.125 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-17979.516 grad(E)=2.868 E(BOND)=572.135 E(ANGL)=109.246 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1546.682 E(ELEC)=-22481.423 | | E(HARM)=0.000 E(CDIH)=8.125 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-17980.082 grad(E)=2.795 E(BOND)=573.370 E(ANGL)=109.780 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1547.068 E(ELEC)=-22484.145 | | E(HARM)=0.000 E(CDIH)=8.125 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17980.263 grad(E)=2.787 E(BOND)=573.575 E(ANGL)=109.969 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1546.827 E(ELEC)=-22484.478 | | E(HARM)=0.000 E(CDIH)=8.125 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17980.267 grad(E)=2.787 E(BOND)=573.632 E(ANGL)=110.008 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1546.785 E(ELEC)=-22484.537 | | E(HARM)=0.000 E(CDIH)=8.125 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17980.346 grad(E)=2.787 E(BOND)=573.785 E(ANGL)=110.093 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1546.631 E(ELEC)=-22484.698 | | E(HARM)=0.000 E(CDIH)=8.125 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-17980.649 grad(E)=2.798 E(BOND)=575.265 E(ANGL)=110.868 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1545.390 E(ELEC)=-22486.016 | | E(HARM)=0.000 E(CDIH)=8.125 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= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-17980.888 grad(E)=2.810 E(BOND)=573.396 E(ANGL)=109.127 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1544.049 E(ELEC)=-22481.304 | | E(HARM)=0.000 E(CDIH)=8.125 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17980.927 grad(E)=2.798 E(BOND)=573.877 E(ANGL)=109.536 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1544.407 E(ELEC)=-22482.591 | | E(HARM)=0.000 E(CDIH)=8.125 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17981.303 grad(E)=2.790 E(BOND)=573.937 E(ANGL)=109.638 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1543.562 E(ELEC)=-22482.284 | | E(HARM)=0.000 E(CDIH)=8.125 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-17981.388 grad(E)=2.793 E(BOND)=574.103 E(ANGL)=109.761 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1542.950 E(ELEC)=-22482.045 | | E(HARM)=0.000 E(CDIH)=8.125 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= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-17981.577 grad(E)=2.791 E(BOND)=574.003 E(ANGL)=110.459 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1541.738 E(ELEC)=-22481.621 | | E(HARM)=0.000 E(CDIH)=8.125 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= 26 ------ stepsize= -0.0003 ----------------------- | Etotal =-17981.611 grad(E)=2.787 E(BOND)=573.969 E(ANGL)=110.245 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1542.073 E(ELEC)=-22481.742 | | E(HARM)=0.000 E(CDIH)=8.125 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17981.696 grad(E)=2.789 E(BOND)=573.133 E(ANGL)=109.728 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1541.791 E(ELEC)=-22480.191 | | E(HARM)=0.000 E(CDIH)=8.125 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= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-17981.706 grad(E)=2.793 E(BOND)=572.726 E(ANGL)=109.494 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1541.652 E(ELEC)=-22479.422 | | E(HARM)=0.000 E(CDIH)=8.125 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17981.879 grad(E)=2.791 E(BOND)=572.756 E(ANGL)=109.593 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1541.309 E(ELEC)=-22479.381 | | E(HARM)=0.000 E(CDIH)=8.125 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= 30 ------ stepsize= 0.0013 ----------------------- | Etotal =-17982.236 grad(E)=2.798 E(BOND)=573.141 E(ANGL)=110.142 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1539.811 E(ELEC)=-22479.173 | | E(HARM)=0.000 E(CDIH)=8.125 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= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-17982.662 grad(E)=2.790 E(BOND)=572.629 E(ANGL)=110.288 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1538.465 E(ELEC)=-22477.888 | | E(HARM)=0.000 E(CDIH)=8.125 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= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-17982.679 grad(E)=2.788 E(BOND)=572.649 E(ANGL)=110.256 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1538.675 E(ELEC)=-22478.102 | | E(HARM)=0.000 E(CDIH)=8.125 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= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-17982.705 grad(E)=2.797 E(BOND)=572.393 E(ANGL)=109.487 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1538.391 E(ELEC)=-22476.819 | | E(HARM)=0.000 E(CDIH)=8.125 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= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-17982.731 grad(E)=2.789 E(BOND)=572.493 E(ANGL)=109.777 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1538.509 E(ELEC)=-22477.354 | | E(HARM)=0.000 E(CDIH)=8.125 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17982.829 grad(E)=2.788 E(BOND)=573.149 E(ANGL)=109.744 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1538.279 E(ELEC)=-22477.845 | | E(HARM)=0.000 E(CDIH)=8.125 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= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-17983.202 grad(E)=2.795 E(BOND)=578.810 E(ANGL)=109.531 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1536.443 E(ELEC)=-22481.830 | | E(HARM)=0.000 E(CDIH)=8.125 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= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-17983.735 grad(E)=2.797 E(BOND)=578.012 E(ANGL)=109.882 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1534.477 E(ELEC)=-22479.949 | | E(HARM)=0.000 E(CDIH)=8.125 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.744 grad(E)=2.800 E(BOND)=577.939 E(ANGL)=109.949 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1534.191 E(ELEC)=-22479.667 | | E(HARM)=0.000 E(CDIH)=8.125 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= 0.0009 ----------------------- | Etotal =-17983.490 grad(E)=2.854 E(BOND)=571.751 E(ANGL)=109.770 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1531.943 E(ELEC)=-22470.799 | | E(HARM)=0.000 E(CDIH)=8.125 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-17983.964 grad(E)=2.792 E(BOND)=575.321 E(ANGL)=109.678 | | E(DIHE)=2240.111 E(IMPR)=2.981 E(VDW )=1533.268 E(ELEC)=-22476.074 | | E(HARM)=0.000 E(CDIH)=8.125 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 | ------------------------------------------------------------------------------- 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 4923 X-PLOR> vector do (refx=x) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 667118 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 =-19776.052 grad(E)=2.443 E(BOND)=575.321 E(ANGL)=109.678 | | E(DIHE)=448.022 E(IMPR)=2.981 E(VDW )=1533.268 E(ELEC)=-22476.074 | | E(HARM)=0.000 E(CDIH)=8.125 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19785.095 grad(E)=2.032 E(BOND)=571.382 E(ANGL)=110.990 | | E(DIHE)=448.081 E(IMPR)=3.090 E(VDW )=1531.531 E(ELEC)=-22479.070 | | E(HARM)=0.011 E(CDIH)=6.411 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19803.133 grad(E)=2.321 E(BOND)=565.569 E(ANGL)=121.222 | | E(DIHE)=448.415 E(IMPR)=3.718 E(VDW )=1524.575 E(ELEC)=-22491.709 | | E(HARM)=0.296 E(CDIH)=2.912 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19827.425 grad(E)=1.925 E(BOND)=556.543 E(ANGL)=133.555 | | E(DIHE)=448.580 E(IMPR)=5.278 E(VDW )=1516.588 E(ELEC)=-22511.363 | | E(HARM)=1.260 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=19.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19827.431 grad(E)=1.892 E(BOND)=556.415 E(ANGL)=133.287 | | E(DIHE)=448.576 E(IMPR)=5.248 E(VDW )=1516.701 E(ELEC)=-22511.059 | | E(HARM)=1.238 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=19.216 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19848.532 grad(E)=1.576 E(BOND)=553.013 E(ANGL)=138.022 | | E(DIHE)=448.821 E(IMPR)=7.190 E(VDW )=1508.249 E(ELEC)=-22525.188 | | E(HARM)=2.354 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=17.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19852.358 grad(E)=2.258 E(BOND)=556.912 E(ANGL)=143.212 | | E(DIHE)=449.045 E(IMPR)=8.761 E(VDW )=1503.360 E(ELEC)=-22534.335 | | E(HARM)=3.384 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=15.810 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19867.833 grad(E)=2.221 E(BOND)=559.882 E(ANGL)=152.805 | | E(DIHE)=450.249 E(IMPR)=14.049 E(VDW )=1489.009 E(ELEC)=-22559.631 | | E(HARM)=7.162 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=13.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19870.514 grad(E)=1.573 E(BOND)=554.901 E(ANGL)=148.892 | | E(DIHE)=449.872 E(IMPR)=12.403 E(VDW )=1492.673 E(ELEC)=-22552.622 | | E(HARM)=5.920 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=14.023 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19882.692 grad(E)=1.196 E(BOND)=555.716 E(ANGL)=146.812 | | E(DIHE)=450.001 E(IMPR)=14.000 E(VDW )=1489.234 E(ELEC)=-22560.694 | | E(HARM)=7.067 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=13.172 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19884.849 grad(E)=1.621 E(BOND)=559.167 E(ANGL)=146.668 | | E(DIHE)=450.101 E(IMPR)=15.105 E(VDW )=1487.243 E(ELEC)=-22565.780 | | E(HARM)=7.918 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=12.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19894.411 grad(E)=1.832 E(BOND)=563.447 E(ANGL)=146.382 | | E(DIHE)=450.661 E(IMPR)=17.896 E(VDW )=1484.220 E(ELEC)=-22581.902 | | E(HARM)=10.404 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=11.668 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19895.575 grad(E)=1.337 E(BOND)=559.930 E(ANGL)=145.699 | | E(DIHE)=450.514 E(IMPR)=17.156 E(VDW )=1484.878 E(ELEC)=-22577.887 | | E(HARM)=9.709 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=11.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19905.344 grad(E)=1.046 E(BOND)=556.600 E(ANGL)=146.521 | | E(DIHE)=450.663 E(IMPR)=18.455 E(VDW )=1485.537 E(ELEC)=-22588.379 | | E(HARM)=11.209 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=11.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19906.491 grad(E)=1.386 E(BOND)=557.090 E(ANGL)=147.627 | | E(DIHE)=450.746 E(IMPR)=19.125 E(VDW )=1485.966 E(ELEC)=-22593.419 | | E(HARM)=12.025 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=11.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19913.586 grad(E)=1.726 E(BOND)=555.097 E(ANGL)=149.377 | | E(DIHE)=450.889 E(IMPR)=21.346 E(VDW )=1488.573 E(ELEC)=-22608.581 | | E(HARM)=15.043 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=10.593 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19914.581 grad(E)=1.233 E(BOND)=553.575 E(ANGL)=148.432 | | E(DIHE)=450.845 E(IMPR)=20.742 E(VDW )=1487.817 E(ELEC)=-22604.634 | | E(HARM)=14.190 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19923.221 grad(E)=0.913 E(BOND)=551.429 E(ANGL)=148.330 | | E(DIHE)=451.026 E(IMPR)=22.030 E(VDW )=1488.771 E(ELEC)=-22614.370 | | E(HARM)=16.174 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=10.357 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19924.480 grad(E)=1.235 E(BOND)=552.417 E(ANGL)=149.059 | | E(DIHE)=451.138 E(IMPR)=22.789 E(VDW )=1489.420 E(ELEC)=-22619.782 | | E(HARM)=17.396 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=10.171 | | 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= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-19930.037 grad(E)=1.885 E(BOND)=555.331 E(ANGL)=151.768 | | E(DIHE)=451.294 E(IMPR)=24.746 E(VDW )=1488.980 E(ELEC)=-22635.947 | | E(HARM)=21.166 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=9.762 | | 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= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-19931.366 grad(E)=1.255 E(BOND)=552.247 E(ANGL)=150.430 | | E(DIHE)=451.238 E(IMPR)=24.123 E(VDW )=1489.042 E(ELEC)=-22631.001 | | E(HARM)=19.935 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19939.907 grad(E)=0.906 E(BOND)=551.286 E(ANGL)=153.156 | | E(DIHE)=451.658 E(IMPR)=25.189 E(VDW )=1486.134 E(ELEC)=-22641.962 | | E(HARM)=22.887 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=9.323 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19940.438 grad(E)=1.125 E(BOND)=552.115 E(ANGL)=154.548 | | E(DIHE)=451.800 E(IMPR)=25.555 E(VDW )=1485.289 E(ELEC)=-22645.475 | | E(HARM)=23.921 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=9.168 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19947.149 grad(E)=1.290 E(BOND)=550.996 E(ANGL)=158.579 | | E(DIHE)=452.059 E(IMPR)=26.895 E(VDW )=1482.210 E(ELEC)=-22656.072 | | E(HARM)=27.562 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=8.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19947.195 grad(E)=1.189 E(BOND)=550.688 E(ANGL)=158.175 | | E(DIHE)=452.038 E(IMPR)=26.788 E(VDW )=1482.430 E(ELEC)=-22655.262 | | E(HARM)=27.266 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=8.583 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19953.878 grad(E)=1.012 E(BOND)=551.076 E(ANGL)=161.771 | | E(DIHE)=452.491 E(IMPR)=28.016 E(VDW )=1479.005 E(ELEC)=-22667.096 | | E(HARM)=30.953 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=8.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19953.879 grad(E)=1.003 E(BOND)=551.035 E(ANGL)=161.723 | | E(DIHE)=452.486 E(IMPR)=28.003 E(VDW )=1479.035 E(ELEC)=-22666.986 | | E(HARM)=30.916 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19958.881 grad(E)=0.915 E(BOND)=550.222 E(ANGL)=163.420 | | E(DIHE)=452.893 E(IMPR)=28.724 E(VDW )=1477.223 E(ELEC)=-22674.675 | | E(HARM)=33.575 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=7.756 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19958.894 grad(E)=0.962 E(BOND)=550.368 E(ANGL)=163.554 | | E(DIHE)=452.916 E(IMPR)=28.765 E(VDW )=1477.132 E(ELEC)=-22675.089 | | E(HARM)=33.725 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19963.534 grad(E)=0.889 E(BOND)=549.611 E(ANGL)=166.051 | | E(DIHE)=453.376 E(IMPR)=29.564 E(VDW )=1476.207 E(ELEC)=-22684.422 | | E(HARM)=36.440 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=7.342 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19963.534 grad(E)=0.891 E(BOND)=549.616 E(ANGL)=166.058 | | E(DIHE)=453.376 E(IMPR)=29.565 E(VDW )=1476.205 E(ELEC)=-22684.440 | | E(HARM)=36.446 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=7.342 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19967.155 grad(E)=0.904 E(BOND)=548.492 E(ANGL)=167.796 | | E(DIHE)=453.956 E(IMPR)=30.392 E(VDW )=1475.842 E(ELEC)=-22692.636 | | E(HARM)=38.976 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=7.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-19967.184 grad(E)=0.827 E(BOND)=548.371 E(ANGL)=167.591 | | E(DIHE)=453.907 E(IMPR)=30.321 E(VDW )=1475.864 E(ELEC)=-22691.963 | | E(HARM)=38.760 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=7.083 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19971.144 grad(E)=0.667 E(BOND)=548.041 E(ANGL)=168.203 | | E(DIHE)=454.197 E(IMPR)=30.977 E(VDW )=1475.931 E(ELEC)=-22698.412 | | E(HARM)=40.597 E(CDIH)=2.433 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19971.429 grad(E)=0.854 E(BOND)=548.583 E(ANGL)=168.688 | | E(DIHE)=454.302 E(IMPR)=31.221 E(VDW )=1475.984 E(ELEC)=-22700.673 | | E(HARM)=41.276 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=6.832 | | 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= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-19974.055 grad(E)=1.073 E(BOND)=550.558 E(ANGL)=169.868 | | E(DIHE)=454.772 E(IMPR)=32.166 E(VDW )=1475.579 E(ELEC)=-22710.208 | | E(HARM)=43.862 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=6.797 | | 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= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-19974.508 grad(E)=0.740 E(BOND)=549.160 E(ANGL)=169.336 | | E(DIHE)=454.639 E(IMPR)=31.893 E(VDW )=1475.665 E(ELEC)=-22707.567 | | E(HARM)=43.117 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19977.644 grad(E)=0.578 E(BOND)=548.349 E(ANGL)=169.210 | | E(DIHE)=454.852 E(IMPR)=32.362 E(VDW )=1475.651 E(ELEC)=-22711.585 | | E(HARM)=44.475 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19978.118 grad(E)=0.801 E(BOND)=548.698 E(ANGL)=169.450 | | E(DIHE)=454.978 E(IMPR)=32.648 E(VDW )=1475.679 E(ELEC)=-22713.878 | | E(HARM)=45.292 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-19980.551 grad(E)=0.958 E(BOND)=549.230 E(ANGL)=171.426 | | E(DIHE)=455.254 E(IMPR)=33.526 E(VDW )=1475.596 E(ELEC)=-22722.182 | | E(HARM)=47.408 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20027.959 grad(E)=1.000 E(BOND)=549.230 E(ANGL)=171.426 | | E(DIHE)=455.254 E(IMPR)=33.526 E(VDW )=1475.596 E(ELEC)=-22722.182 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0007 ----------------------- | Etotal =-20027.442 grad(E)=1.653 E(BOND)=550.849 E(ANGL)=172.564 | | E(DIHE)=455.469 E(IMPR)=33.916 E(VDW )=1474.339 E(ELEC)=-22723.563 | | E(HARM)=0.049 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=6.731 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20030.303 grad(E)=0.620 E(BOND)=547.882 E(ANGL)=171.665 | | E(DIHE)=455.351 E(IMPR)=33.705 E(VDW )=1474.996 E(ELEC)=-22722.829 | | E(HARM)=0.011 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20031.686 grad(E)=0.434 E(BOND)=547.478 E(ANGL)=171.967 | | E(DIHE)=455.389 E(IMPR)=33.991 E(VDW )=1474.778 E(ELEC)=-22724.205 | | E(HARM)=0.026 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20032.251 grad(E)=0.603 E(BOND)=547.656 E(ANGL)=172.564 | | E(DIHE)=455.435 E(IMPR)=34.331 E(VDW )=1474.536 E(ELEC)=-22725.812 | | E(HARM)=0.059 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20034.270 grad(E)=0.624 E(BOND)=547.522 E(ANGL)=174.047 | | E(DIHE)=455.572 E(IMPR)=35.178 E(VDW )=1473.919 E(ELEC)=-22729.420 | | E(HARM)=0.167 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=6.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20034.290 grad(E)=0.688 E(BOND)=547.642 E(ANGL)=174.249 | | E(DIHE)=455.587 E(IMPR)=35.271 E(VDW )=1473.857 E(ELEC)=-22729.810 | | E(HARM)=0.183 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20037.111 grad(E)=0.562 E(BOND)=547.046 E(ANGL)=176.761 | | E(DIHE)=455.825 E(IMPR)=36.443 E(VDW )=1472.723 E(ELEC)=-22735.325 | | E(HARM)=0.411 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-20037.596 grad(E)=0.803 E(BOND)=547.352 E(ANGL)=178.670 | | E(DIHE)=455.979 E(IMPR)=37.196 E(VDW )=1472.081 E(ELEC)=-22738.756 | | E(HARM)=0.617 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-20040.520 grad(E)=0.812 E(BOND)=547.409 E(ANGL)=183.841 | | E(DIHE)=456.270 E(IMPR)=39.316 E(VDW )=1471.090 E(ELEC)=-22748.699 | | E(HARM)=1.376 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-20040.560 grad(E)=0.723 E(BOND)=547.183 E(ANGL)=183.234 | | E(DIHE)=456.238 E(IMPR)=39.089 E(VDW )=1471.178 E(ELEC)=-22747.660 | | E(HARM)=1.280 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20043.405 grad(E)=0.597 E(BOND)=547.320 E(ANGL)=185.594 | | E(DIHE)=456.495 E(IMPR)=40.677 E(VDW )=1470.576 E(ELEC)=-22755.049 | | E(HARM)=2.027 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=6.819 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20043.504 grad(E)=0.712 E(BOND)=547.676 E(ANGL)=186.237 | | E(DIHE)=456.554 E(IMPR)=41.044 E(VDW )=1470.464 E(ELEC)=-22756.716 | | E(HARM)=2.226 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-20046.007 grad(E)=0.800 E(BOND)=549.110 E(ANGL)=189.379 | | E(DIHE)=456.946 E(IMPR)=42.672 E(VDW )=1470.505 E(ELEC)=-22766.787 | | E(HARM)=3.388 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-20046.043 grad(E)=0.711 E(BOND)=548.758 E(ANGL)=188.983 | | E(DIHE)=456.903 E(IMPR)=42.495 E(VDW )=1470.490 E(ELEC)=-22765.712 | | E(HARM)=3.249 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20048.763 grad(E)=0.678 E(BOND)=548.486 E(ANGL)=190.504 | | E(DIHE)=457.195 E(IMPR)=43.709 E(VDW )=1471.227 E(ELEC)=-22773.101 | | E(HARM)=4.445 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20048.778 grad(E)=0.730 E(BOND)=548.584 E(ANGL)=190.672 | | E(DIHE)=457.220 E(IMPR)=43.810 E(VDW )=1471.294 E(ELEC)=-22773.702 | | E(HARM)=4.554 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-20051.411 grad(E)=0.706 E(BOND)=548.315 E(ANGL)=192.220 | | E(DIHE)=457.680 E(IMPR)=44.862 E(VDW )=1472.358 E(ELEC)=-22781.655 | | E(HARM)=6.094 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=6.754 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-20051.415 grad(E)=0.678 E(BOND)=548.259 E(ANGL)=192.139 | | E(DIHE)=457.663 E(IMPR)=44.822 E(VDW )=1472.315 E(ELEC)=-22781.357 | | E(HARM)=6.030 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=6.756 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-20053.994 grad(E)=0.667 E(BOND)=547.664 E(ANGL)=192.840 | | E(DIHE)=457.884 E(IMPR)=45.487 E(VDW )=1473.586 E(ELEC)=-22787.563 | | E(HARM)=7.435 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=6.711 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-20054.038 grad(E)=0.759 E(BOND)=547.796 E(ANGL)=193.014 | | E(DIHE)=457.918 E(IMPR)=45.590 E(VDW )=1473.786 E(ELEC)=-22788.494 | | E(HARM)=7.664 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20057.057 grad(E)=0.593 E(BOND)=546.879 E(ANGL)=193.828 | | E(DIHE)=458.263 E(IMPR)=46.114 E(VDW )=1474.431 E(ELEC)=-22794.762 | | E(HARM)=9.484 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=6.608 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20057.129 grad(E)=0.686 E(BOND)=547.007 E(ANGL)=194.083 | | E(DIHE)=458.326 E(IMPR)=46.216 E(VDW )=1474.563 E(ELEC)=-22795.899 | | E(HARM)=9.844 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=6.594 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-20060.012 grad(E)=0.667 E(BOND)=547.170 E(ANGL)=194.644 | | E(DIHE)=458.754 E(IMPR)=46.450 E(VDW )=1474.263 E(ELEC)=-22801.941 | | E(HARM)=11.759 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.585 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-20060.075 grad(E)=0.771 E(BOND)=547.451 E(ANGL)=194.835 | | E(DIHE)=458.829 E(IMPR)=46.497 E(VDW )=1474.225 E(ELEC)=-22802.979 | | E(HARM)=12.114 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=6.586 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20062.393 grad(E)=0.737 E(BOND)=548.920 E(ANGL)=196.163 | | E(DIHE)=459.234 E(IMPR)=46.854 E(VDW )=1472.664 E(ELEC)=-22809.926 | | E(HARM)=14.573 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20062.504 grad(E)=0.594 E(BOND)=548.339 E(ANGL)=195.816 | | E(DIHE)=459.161 E(IMPR)=46.783 E(VDW )=1472.925 E(ELEC)=-22808.696 | | E(HARM)=14.112 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20064.378 grad(E)=0.432 E(BOND)=548.356 E(ANGL)=196.546 | | E(DIHE)=459.421 E(IMPR)=47.008 E(VDW )=1471.653 E(ELEC)=-22811.441 | | E(HARM)=15.287 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20064.558 grad(E)=0.557 E(BOND)=548.710 E(ANGL)=197.004 | | E(DIHE)=459.533 E(IMPR)=47.113 E(VDW )=1471.136 E(ELEC)=-22812.601 | | E(HARM)=15.808 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=6.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-20065.560 grad(E)=0.717 E(BOND)=548.659 E(ANGL)=198.877 | | E(DIHE)=459.740 E(IMPR)=47.381 E(VDW )=1469.328 E(ELEC)=-22815.700 | | E(HARM)=17.226 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=6.785 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-20065.808 grad(E)=0.466 E(BOND)=548.294 E(ANGL)=198.180 | | E(DIHE)=459.675 E(IMPR)=47.293 E(VDW )=1469.873 E(ELEC)=-22814.742 | | E(HARM)=16.774 E(CDIH)=2.092 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-20066.975 grad(E)=0.349 E(BOND)=547.362 E(ANGL)=199.804 | | E(DIHE)=459.791 E(IMPR)=47.394 E(VDW )=1468.908 E(ELEC)=-22816.298 | | E(HARM)=17.374 E(CDIH)=1.871 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20067.126 grad(E)=0.470 E(BOND)=547.124 E(ANGL)=200.767 | | E(DIHE)=459.852 E(IMPR)=47.451 E(VDW )=1468.428 E(ELEC)=-22817.097 | | E(HARM)=17.695 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.858 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-20067.967 grad(E)=0.617 E(BOND)=546.333 E(ANGL)=202.433 | | E(DIHE)=460.117 E(IMPR)=47.579 E(VDW )=1467.778 E(ELEC)=-22819.719 | | E(HARM)=18.466 E(CDIH)=2.108 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-20068.093 grad(E)=0.436 E(BOND)=546.315 E(ANGL)=201.920 | | E(DIHE)=460.046 E(IMPR)=47.541 E(VDW )=1467.943 E(ELEC)=-22819.022 | | E(HARM)=18.253 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-20069.218 grad(E)=0.356 E(BOND)=545.866 E(ANGL)=202.631 | | E(DIHE)=460.131 E(IMPR)=47.719 E(VDW )=1467.499 E(ELEC)=-22820.550 | | E(HARM)=18.656 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-20069.368 grad(E)=0.491 E(BOND)=545.872 E(ANGL)=203.120 | | E(DIHE)=460.177 E(IMPR)=47.821 E(VDW )=1467.282 E(ELEC)=-22821.355 | | E(HARM)=18.883 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=6.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-20070.309 grad(E)=0.557 E(BOND)=546.654 E(ANGL)=202.603 | | E(DIHE)=460.555 E(IMPR)=48.194 E(VDW )=1466.764 E(ELEC)=-22823.695 | | E(HARM)=19.493 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-20070.378 grad(E)=0.431 E(BOND)=546.328 E(ANGL)=202.655 | | E(DIHE)=460.476 E(IMPR)=48.113 E(VDW )=1466.864 E(ELEC)=-22823.208 | | E(HARM)=19.358 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=7.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-20071.319 grad(E)=0.321 E(BOND)=547.629 E(ANGL)=200.824 | | E(DIHE)=460.575 E(IMPR)=48.355 E(VDW )=1466.922 E(ELEC)=-22824.397 | | E(HARM)=19.636 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79474 -22.75932 -4.06273 velocity [A/ps] : 0.00334 -0.00622 0.01205 ang. mom. [amu A/ps] : 47633.80510 -24577.42222 28974.32828 kin. ener. [Kcal/mol] : 0.05741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79474 -22.75932 -4.06273 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18647.805 E(kin)=1443.150 temperature=98.345 | | Etotal =-20090.955 grad(E)=0.371 E(BOND)=547.629 E(ANGL)=200.824 | | E(DIHE)=460.575 E(IMPR)=48.355 E(VDW )=1466.922 E(ELEC)=-22824.397 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16900.782 E(kin)=1216.187 temperature=82.878 | | Etotal =-18116.969 grad(E)=16.476 E(BOND)=1068.966 E(ANGL)=570.387 | | E(DIHE)=473.571 E(IMPR)=78.843 E(VDW )=1479.834 E(ELEC)=-22157.566 | | E(HARM)=352.586 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=9.765 | | 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)=-17624.317 E(kin)=1181.867 temperature=80.539 | | Etotal =-18806.184 grad(E)=12.873 E(BOND)=846.635 E(ANGL)=450.239 | | E(DIHE)=466.347 E(IMPR)=65.319 E(VDW )=1510.456 E(ELEC)=-22454.782 | | E(HARM)=296.756 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=557.199 E(kin)=150.614 temperature=10.264 | | Etotal =482.073 grad(E)=2.443 E(BOND)=90.456 E(ANGL)=86.928 | | E(DIHE)=3.184 E(IMPR)=9.421 E(VDW )=24.329 E(ELEC)=233.696 | | E(HARM)=123.006 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=1.002 | | 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 667061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17166.007 E(kin)=1496.447 temperature=101.977 | | Etotal =-18662.454 grad(E)=15.194 E(BOND)=849.231 E(ANGL)=547.797 | | E(DIHE)=479.212 E(IMPR)=70.667 E(VDW )=1548.906 E(ELEC)=-22498.215 | | E(HARM)=326.124 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16967.429 E(kin)=1522.078 temperature=103.723 | | Etotal =-18489.507 grad(E)=14.658 E(BOND)=903.817 E(ANGL)=527.570 | | E(DIHE)=477.994 E(IMPR)=79.565 E(VDW )=1497.956 E(ELEC)=-22349.500 | | E(HARM)=357.759 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.572 E(kin)=129.269 temperature=8.809 | | Etotal =183.837 grad(E)=1.804 E(BOND)=88.128 E(ANGL)=62.613 | | E(DIHE)=1.332 E(IMPR)=4.405 E(VDW )=26.709 E(ELEC)=107.473 | | E(HARM)=24.348 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=0.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17295.873 E(kin)=1351.973 temperature=92.131 | | Etotal =-18647.846 grad(E)=13.765 E(BOND)=875.226 E(ANGL)=488.905 | | E(DIHE)=472.170 E(IMPR)=72.442 E(VDW )=1504.206 E(ELEC)=-22402.141 | | E(HARM)=327.258 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=9.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=519.865 E(kin)=220.530 temperature=15.028 | | Etotal =397.701 grad(E)=2.326 E(BOND)=93.765 E(ANGL)=85.050 | | E(DIHE)=6.314 E(IMPR)=10.238 E(VDW )=26.301 E(ELEC)=189.349 | | E(HARM)=93.765 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=1.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17081.625 E(kin)=1476.388 temperature=100.610 | | Etotal =-18558.014 grad(E)=14.177 E(BOND)=906.602 E(ANGL)=495.632 | | E(DIHE)=481.273 E(IMPR)=76.402 E(VDW )=1507.691 E(ELEC)=-22387.409 | | E(HARM)=347.685 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=9.062 | | 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)=-17115.276 E(kin)=1453.025 temperature=99.018 | | Etotal =-18568.301 grad(E)=14.312 E(BOND)=904.442 E(ANGL)=502.494 | | E(DIHE)=481.841 E(IMPR)=69.232 E(VDW )=1532.724 E(ELEC)=-22420.771 | | E(HARM)=346.215 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=11.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.711 E(kin)=92.638 temperature=6.313 | | Etotal =92.689 grad(E)=1.324 E(BOND)=71.813 E(ANGL)=37.610 | | E(DIHE)=1.446 E(IMPR)=2.266 E(VDW )=12.522 E(ELEC)=30.181 | | E(HARM)=13.233 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=2.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17235.674 E(kin)=1385.657 temperature=94.427 | | Etotal =-18621.331 grad(E)=13.948 E(BOND)=884.965 E(ANGL)=493.434 | | E(DIHE)=475.394 E(IMPR)=71.372 E(VDW )=1513.712 E(ELEC)=-22408.351 | | E(HARM)=333.577 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=9.789 | | 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 150 steps ----------------------- | E(kin)+E(total)=433.469 E(kin)=193.784 temperature=13.206 | | Etotal =331.231 grad(E)=2.063 E(BOND)=88.147 E(ANGL)=73.040 | | E(DIHE)=6.933 E(IMPR)=8.595 E(VDW )=26.347 E(ELEC)=155.830 | | E(HARM)=77.457 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=1.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17140.554 E(kin)=1468.680 temperature=100.084 | | Etotal =-18609.234 grad(E)=14.017 E(BOND)=863.305 E(ANGL)=499.976 | | E(DIHE)=474.162 E(IMPR)=72.845 E(VDW )=1506.731 E(ELEC)=-22382.751 | | E(HARM)=341.497 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=10.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17102.865 E(kin)=1478.549 temperature=100.757 | | Etotal =-18581.414 grad(E)=14.342 E(BOND)=880.378 E(ANGL)=508.834 | | E(DIHE)=476.853 E(IMPR)=78.098 E(VDW )=1516.659 E(ELEC)=-22401.772 | | E(HARM)=344.002 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=10.636 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.231 E(kin)=62.116 temperature=4.233 | | Etotal =60.507 grad(E)=0.689 E(BOND)=57.585 E(ANGL)=20.467 | | E(DIHE)=3.534 E(IMPR)=2.019 E(VDW )=5.332 E(ELEC)=30.793 | | E(HARM)=4.035 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=0.811 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17202.472 E(kin)=1408.880 temperature=96.009 | | Etotal =-18611.352 grad(E)=14.046 E(BOND)=883.818 E(ANGL)=497.284 | | E(DIHE)=475.759 E(IMPR)=73.054 E(VDW )=1514.449 E(ELEC)=-22406.706 | | E(HARM)=336.183 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=379.861 E(kin)=175.347 temperature=11.949 | | Etotal =288.963 grad(E)=1.828 E(BOND)=81.611 E(ANGL)=64.423 | | E(DIHE)=6.290 E(IMPR)=8.057 E(VDW )=23.007 E(ELEC)=135.858 | | E(HARM)=67.261 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=1.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79528 -22.75955 -4.06318 velocity [A/ps] : -0.00363 -0.02077 -0.00189 ang. mom. [amu A/ps] : -91806.54157 87899.04207 109378.23505 kin. ener. [Kcal/mol] : 0.13176 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79528 -22.75955 -4.06318 velocity [A/ps] : 0.00804 -0.03227 0.00729 ang. mom. [amu A/ps] : 6414.65267 125561.79408 3133.16259 kin. ener. [Kcal/mol] : 0.34090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79528 -22.75955 -4.06318 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16001.069 E(kin)=2949.662 temperature=201.007 | | Etotal =-18950.731 grad(E)=13.624 E(BOND)=863.305 E(ANGL)=499.976 | | E(DIHE)=474.162 E(IMPR)=72.845 E(VDW )=1506.731 E(ELEC)=-22382.751 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=10.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13830.360 E(kin)=2761.548 temperature=188.188 | | Etotal =-16591.907 grad(E)=22.516 E(BOND)=1518.136 E(ANGL)=897.324 | | E(DIHE)=480.902 E(IMPR)=101.220 E(VDW )=1485.133 E(ELEC)=-21781.696 | | E(HARM)=688.326 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=13.745 | | 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)=-14699.890 E(kin)=2578.320 temperature=175.702 | | Etotal =-17278.211 grad(E)=20.173 E(BOND)=1266.525 E(ANGL)=778.849 | | E(DIHE)=478.434 E(IMPR)=84.329 E(VDW )=1562.038 E(ELEC)=-22060.238 | | E(HARM)=590.837 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=14.846 | | 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)=718.950 E(kin)=197.092 temperature=13.431 | | Etotal =609.775 grad(E)=1.859 E(BOND)=110.368 E(ANGL)=100.984 | | E(DIHE)=3.528 E(IMPR)=9.899 E(VDW )=53.345 E(ELEC)=251.357 | | E(HARM)=232.724 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14105.357 E(kin)=2952.479 temperature=201.199 | | Etotal =-17057.836 grad(E)=22.370 E(BOND)=1341.875 E(ANGL)=892.668 | | E(DIHE)=492.986 E(IMPR)=95.076 E(VDW )=1576.890 E(ELEC)=-22081.056 | | E(HARM)=605.973 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=11.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13919.909 E(kin)=2986.945 temperature=203.548 | | Etotal =-16906.854 grad(E)=21.732 E(BOND)=1377.175 E(ANGL)=843.508 | | E(DIHE)=490.776 E(IMPR)=94.301 E(VDW )=1529.533 E(ELEC)=-21918.314 | | E(HARM)=657.570 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=11.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.181 E(kin)=104.326 temperature=7.109 | | Etotal =165.053 grad(E)=1.081 E(BOND)=95.798 E(ANGL)=62.249 | | E(DIHE)=4.155 E(IMPR)=3.257 E(VDW )=40.410 E(ELEC)=129.258 | | E(HARM)=29.373 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=1.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14309.900 E(kin)=2782.633 temperature=189.625 | | Etotal =-17092.532 grad(E)=20.953 E(BOND)=1321.850 E(ANGL)=811.178 | | E(DIHE)=484.605 E(IMPR)=89.315 E(VDW )=1545.785 E(ELEC)=-21989.276 | | E(HARM)=624.203 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=13.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=646.067 E(kin)=258.085 temperature=17.587 | | Etotal =483.746 grad(E)=1.709 E(BOND)=117.218 E(ANGL)=89.897 | | E(DIHE)=7.276 E(IMPR)=8.897 E(VDW )=50.034 E(ELEC)=212.084 | | E(HARM)=169.189 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=2.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13967.320 E(kin)=2881.801 temperature=196.383 | | Etotal =-16849.121 grad(E)=21.890 E(BOND)=1357.237 E(ANGL)=850.493 | | E(DIHE)=488.694 E(IMPR)=85.917 E(VDW )=1528.893 E(ELEC)=-21832.377 | | E(HARM)=651.916 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=14.457 | | 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)=-14058.861 E(kin)=2909.167 temperature=198.248 | | Etotal =-16968.027 grad(E)=21.475 E(BOND)=1356.433 E(ANGL)=839.740 | | E(DIHE)=491.524 E(IMPR)=86.161 E(VDW )=1556.786 E(ELEC)=-21975.417 | | E(HARM)=657.422 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=13.098 | | 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)=50.109 E(kin)=84.555 temperature=5.762 | | Etotal =101.779 grad(E)=1.050 E(BOND)=86.003 E(ANGL)=49.554 | | E(DIHE)=1.463 E(IMPR)=2.857 E(VDW )=14.308 E(ELEC)=71.785 | | E(HARM)=23.169 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=1.938 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14226.220 E(kin)=2824.811 temperature=192.499 | | Etotal =-17051.031 grad(E)=21.127 E(BOND)=1333.378 E(ANGL)=820.699 | | E(DIHE)=486.911 E(IMPR)=88.264 E(VDW )=1549.452 E(ELEC)=-21984.656 | | E(HARM)=635.276 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=13.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=541.397 E(kin)=224.380 temperature=15.291 | | Etotal =403.614 grad(E)=1.541 E(BOND)=109.047 E(ANGL)=79.922 | | E(DIHE)=6.830 E(IMPR)=7.597 E(VDW )=42.001 E(ELEC)=178.176 | | E(HARM)=139.669 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=2.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14121.232 E(kin)=3131.242 temperature=213.381 | | Etotal =-17252.474 grad(E)=19.722 E(BOND)=1239.430 E(ANGL)=765.846 | | E(DIHE)=484.469 E(IMPR)=90.096 E(VDW )=1547.394 E(ELEC)=-22031.506 | | E(HARM)=631.415 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=16.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14030.090 E(kin)=2966.795 temperature=202.175 | | Etotal =-16996.885 grad(E)=21.448 E(BOND)=1349.021 E(ANGL)=838.860 | | E(DIHE)=486.068 E(IMPR)=89.180 E(VDW )=1565.721 E(ELEC)=-22001.941 | | E(HARM)=657.465 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=12.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.978 E(kin)=72.385 temperature=4.933 | | Etotal =90.602 grad(E)=0.872 E(BOND)=83.603 E(ANGL)=44.436 | | E(DIHE)=2.108 E(IMPR)=2.561 E(VDW )=19.571 E(ELEC)=89.204 | | E(HARM)=10.685 E(CDIH)=1.870 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 200 steps ----------------------------- | E(kin)+E(total)=-14177.187 E(kin)=2860.307 temperature=194.918 | | Etotal =-17037.494 grad(E)=21.207 E(BOND)=1337.288 E(ANGL)=825.239 | | E(DIHE)=486.700 E(IMPR)=88.493 E(VDW )=1553.519 E(ELEC)=-21988.977 | | E(HARM)=640.823 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=13.161 | | 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 200 steps ----------------------- | E(kin)+E(total)=477.122 E(kin)=207.002 temperature=14.106 | | Etotal =353.243 grad(E)=1.411 E(BOND)=103.498 E(ANGL)=73.117 | | E(DIHE)=6.019 E(IMPR)=6.714 E(VDW )=38.320 E(ELEC)=160.796 | | E(HARM)=121.456 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79562 -22.75785 -4.06490 velocity [A/ps] : -0.01367 0.01451 -0.00318 ang. mom. [amu A/ps] : -20452.95783 45712.21768 125585.34164 kin. ener. [Kcal/mol] : 0.11985 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79562 -22.75785 -4.06490 velocity [A/ps] : 0.01144 -0.02398 0.04428 ang. mom. [amu A/ps] :-131357.53139 137593.37418 65160.92439 kin. ener. [Kcal/mol] : 0.78442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79562 -22.75785 -4.06490 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13522.818 E(kin)=4361.072 temperature=297.189 | | Etotal =-17883.890 grad(E)=19.285 E(BOND)=1239.430 E(ANGL)=765.846 | | E(DIHE)=484.469 E(IMPR)=90.096 E(VDW )=1547.394 E(ELEC)=-22031.506 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=16.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10714.317 E(kin)=4188.226 temperature=285.410 | | Etotal =-14902.543 grad(E)=27.807 E(BOND)=1967.971 E(ANGL)=1246.942 | | E(DIHE)=510.933 E(IMPR)=122.488 E(VDW )=1428.088 E(ELEC)=-21214.642 | | E(HARM)=1019.401 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=12.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11885.803 E(kin)=3941.414 temperature=268.591 | | Etotal =-15827.217 grad(E)=25.171 E(BOND)=1658.703 E(ANGL)=1100.322 | | E(DIHE)=495.803 E(IMPR)=104.784 E(VDW )=1542.687 E(ELEC)=-21609.808 | | E(HARM)=857.024 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=15.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=924.629 E(kin)=225.067 temperature=15.337 | | Etotal =803.503 grad(E)=1.839 E(BOND)=133.466 E(ANGL)=134.936 | | E(DIHE)=9.438 E(IMPR)=10.354 E(VDW )=84.321 E(ELEC)=335.288 | | E(HARM)=342.985 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=3.667 | | 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 665889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10955.975 E(kin)=4425.714 temperature=301.594 | | Etotal =-15381.689 grad(E)=27.421 E(BOND)=1818.854 E(ANGL)=1266.965 | | E(DIHE)=511.714 E(IMPR)=118.441 E(VDW )=1580.327 E(ELEC)=-21640.169 | | E(HARM)=940.605 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=15.282 | | 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)=-10749.410 E(kin)=4448.772 temperature=303.165 | | Etotal =-15198.182 grad(E)=27.011 E(BOND)=1831.814 E(ANGL)=1229.438 | | E(DIHE)=513.693 E(IMPR)=116.257 E(VDW )=1530.048 E(ELEC)=-21413.515 | | E(HARM)=970.276 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=15.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.004 E(kin)=116.159 temperature=7.916 | | Etotal =175.935 grad(E)=1.029 E(BOND)=106.651 E(ANGL)=69.423 | | E(DIHE)=2.784 E(IMPR)=5.029 E(VDW )=43.891 E(ELEC)=163.236 | | E(HARM)=24.118 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=3.894 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11317.606 E(kin)=4195.093 temperature=285.878 | | Etotal =-15512.699 grad(E)=26.091 E(BOND)=1745.258 E(ANGL)=1164.880 | | E(DIHE)=504.748 E(IMPR)=110.520 E(VDW )=1536.367 E(ELEC)=-21511.662 | | E(HARM)=913.650 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=15.874 | | 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 100 steps ----------------------- | E(kin)+E(total)=869.694 E(kin)=310.527 temperature=21.161 | | Etotal =661.216 grad(E)=1.751 E(BOND)=148.612 E(ANGL)=125.225 | | E(DIHE)=11.332 E(IMPR)=9.958 E(VDW )=67.514 E(ELEC)=281.363 | | E(HARM)=249.633 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=3.783 | | 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 666655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10906.122 E(kin)=4352.159 temperature=296.582 | | Etotal =-15258.281 grad(E)=26.916 E(BOND)=1782.580 E(ANGL)=1190.840 | | E(DIHE)=504.558 E(IMPR)=108.685 E(VDW )=1630.698 E(ELEC)=-21475.762 | | E(HARM)=972.012 E(CDIH)=10.558 E(NCS )=0.000 E(NOE )=17.551 | | 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)=-10964.426 E(kin)=4391.494 temperature=299.262 | | Etotal =-15355.920 grad(E)=26.626 E(BOND)=1792.818 E(ANGL)=1189.554 | | E(DIHE)=511.115 E(IMPR)=107.193 E(VDW )=1590.066 E(ELEC)=-21536.206 | | E(HARM)=963.240 E(CDIH)=9.950 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.976 E(kin)=87.118 temperature=5.937 | | Etotal =96.249 grad(E)=0.854 E(BOND)=90.540 E(ANGL)=53.517 | | E(DIHE)=2.345 E(IMPR)=5.266 E(VDW )=17.338 E(ELEC)=75.003 | | E(HARM)=15.134 E(CDIH)=2.866 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 150 steps ----------------------------- | E(kin)+E(total)=-11199.880 E(kin)=4260.560 temperature=290.339 | | Etotal =-15460.439 grad(E)=26.269 E(BOND)=1761.112 E(ANGL)=1173.105 | | E(DIHE)=506.870 E(IMPR)=109.411 E(VDW )=1554.267 E(ELEC)=-21519.843 | | E(HARM)=930.180 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=16.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=729.671 E(kin)=274.566 temperature=18.711 | | Etotal =547.742 grad(E)=1.533 E(BOND)=134.011 E(ANGL)=107.444 | | E(DIHE)=9.821 E(IMPR)=8.821 E(VDW )=61.480 E(ELEC)=234.063 | | E(HARM)=205.347 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11033.615 E(kin)=4612.643 temperature=314.332 | | Etotal =-15646.258 grad(E)=25.426 E(BOND)=1626.243 E(ANGL)=1110.887 | | E(DIHE)=500.454 E(IMPR)=110.125 E(VDW )=1546.085 E(ELEC)=-21486.409 | | E(HARM)=923.501 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=13.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10931.344 E(kin)=4429.212 temperature=301.832 | | Etotal =-15360.556 grad(E)=26.662 E(BOND)=1790.594 E(ANGL)=1191.662 | | E(DIHE)=505.386 E(IMPR)=110.245 E(VDW )=1617.595 E(ELEC)=-21554.735 | | E(HARM)=950.977 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=18.154 | | 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)=39.174 E(kin)=70.524 temperature=4.806 | | Etotal =91.253 grad(E)=0.620 E(BOND)=98.671 E(ANGL)=36.418 | | E(DIHE)=2.667 E(IMPR)=3.162 E(VDW )=30.070 E(ELEC)=78.519 | | E(HARM)=9.507 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11132.746 E(kin)=4302.723 temperature=293.213 | | Etotal =-15435.469 grad(E)=26.368 E(BOND)=1768.482 E(ANGL)=1177.744 | | E(DIHE)=506.499 E(IMPR)=109.620 E(VDW )=1570.099 E(ELEC)=-21528.566 | | E(HARM)=935.380 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=16.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=642.821 E(kin)=251.230 temperature=17.120 | | Etotal =478.506 grad(E)=1.374 E(BOND)=126.752 E(ANGL)=95.154 | | E(DIHE)=8.633 E(IMPR)=7.809 E(VDW )=61.748 E(ELEC)=207.024 | | E(HARM)=178.127 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79881 -22.75493 -4.06171 velocity [A/ps] : -0.04132 0.03584 0.01240 ang. mom. [amu A/ps] : -21934.02752 32756.05974 4859.22472 kin. ener. [Kcal/mol] : 0.92526 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79881 -22.75493 -4.06171 velocity [A/ps] : -0.03061 0.00828 -0.03667 ang. mom. [amu A/ps] :-100452.60002 70955.87749 6985.71872 kin. ener. [Kcal/mol] : 0.69141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79881 -22.75493 -4.06171 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10768.017 E(kin)=5801.742 temperature=395.365 | | Etotal =-16569.758 grad(E)=24.929 E(BOND)=1626.243 E(ANGL)=1110.887 | | E(DIHE)=500.454 E(IMPR)=110.125 E(VDW )=1546.085 E(ELEC)=-21486.409 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=13.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7532.021 E(kin)=5711.092 temperature=389.187 | | Etotal =-13243.114 grad(E)=32.243 E(BOND)=2335.056 E(ANGL)=1526.071 | | E(DIHE)=512.378 E(IMPR)=130.928 E(VDW )=1437.388 E(ELEC)=-20622.160 | | E(HARM)=1405.359 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=17.321 | | 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)=-8900.224 E(kin)=5338.702 temperature=363.810 | | Etotal =-14238.926 grad(E)=29.751 E(BOND)=2096.295 E(ANGL)=1436.612 | | E(DIHE)=506.440 E(IMPR)=117.922 E(VDW )=1539.676 E(ELEC)=-21095.446 | | E(HARM)=1128.991 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=19.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1070.643 E(kin)=253.310 temperature=17.262 | | Etotal =936.878 grad(E)=1.608 E(BOND)=150.611 E(ANGL)=123.249 | | E(DIHE)=3.732 E(IMPR)=7.472 E(VDW )=98.013 E(ELEC)=334.210 | | E(HARM)=464.045 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=3.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7772.893 E(kin)=5963.889 temperature=406.414 | | Etotal =-13736.781 grad(E)=31.493 E(BOND)=2281.562 E(ANGL)=1611.650 | | E(DIHE)=513.528 E(IMPR)=126.709 E(VDW )=1544.932 E(ELEC)=-21068.747 | | E(HARM)=1230.737 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=14.802 | | 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)=-7559.373 E(kin)=5915.680 temperature=403.129 | | Etotal =-13475.053 grad(E)=31.577 E(BOND)=2300.555 E(ANGL)=1559.979 | | E(DIHE)=518.147 E(IMPR)=132.562 E(VDW )=1494.724 E(ELEC)=-20781.939 | | E(HARM)=1274.166 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=15.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.787 E(kin)=101.574 temperature=6.922 | | Etotal =174.713 grad(E)=0.601 E(BOND)=111.700 E(ANGL)=52.329 | | E(DIHE)=2.523 E(IMPR)=8.112 E(VDW )=48.503 E(ELEC)=155.389 | | E(HARM)=51.494 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8229.799 E(kin)=5627.191 temperature=383.470 | | Etotal =-13856.990 grad(E)=30.664 E(BOND)=2198.425 E(ANGL)=1498.295 | | E(DIHE)=512.293 E(IMPR)=125.242 E(VDW )=1517.200 E(ELEC)=-20938.692 | | E(HARM)=1201.578 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=17.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1014.608 E(kin)=347.084 temperature=23.652 | | Etotal =774.601 grad(E)=1.519 E(BOND)=167.364 E(ANGL)=113.001 | | E(DIHE)=6.664 E(IMPR)=10.696 E(VDW )=80.528 E(ELEC)=304.126 | | E(HARM)=338.029 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7692.257 E(kin)=5787.277 temperature=394.379 | | Etotal =-13479.534 grad(E)=31.607 E(BOND)=2276.139 E(ANGL)=1623.487 | | E(DIHE)=508.989 E(IMPR)=128.283 E(VDW )=1588.386 E(ELEC)=-20910.481 | | E(HARM)=1275.066 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=15.714 | | 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)=-7806.322 E(kin)=5851.502 temperature=398.755 | | Etotal =-13657.824 grad(E)=31.221 E(BOND)=2260.348 E(ANGL)=1560.251 | | E(DIHE)=512.297 E(IMPR)=120.863 E(VDW )=1569.775 E(ELEC)=-20980.891 | | E(HARM)=1273.563 E(CDIH)=11.057 E(NCS )=0.000 E(NOE )=14.912 | | 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)=60.717 E(kin)=80.267 temperature=5.470 | | Etotal =108.951 grad(E)=0.499 E(BOND)=94.747 E(ANGL)=45.909 | | E(DIHE)=3.186 E(IMPR)=6.950 E(VDW )=19.979 E(ELEC)=85.987 | | E(HARM)=30.818 E(CDIH)=2.770 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 150 steps ----------------------------- | E(kin)+E(total)=-8088.640 E(kin)=5701.961 temperature=388.565 | | Etotal =-13790.601 grad(E)=30.849 E(BOND)=2219.066 E(ANGL)=1518.947 | | E(DIHE)=512.294 E(IMPR)=123.783 E(VDW )=1534.725 E(ELEC)=-20952.759 | | E(HARM)=1225.573 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=16.777 | | 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 150 steps ----------------------- | E(kin)+E(total)=852.858 E(kin)=306.007 temperature=20.853 | | Etotal =642.477 grad(E)=1.300 E(BOND)=150.061 E(ANGL)=100.341 | | E(DIHE)=5.744 E(IMPR)=9.830 E(VDW )=71.207 E(ELEC)=254.012 | | E(HARM)=278.646 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=3.265 | | 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 666525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7917.437 E(kin)=6147.512 temperature=418.927 | | Etotal =-14064.950 grad(E)=29.457 E(BOND)=2024.865 E(ANGL)=1438.909 | | E(DIHE)=502.474 E(IMPR)=121.044 E(VDW )=1561.645 E(ELEC)=-20950.567 | | E(HARM)=1207.052 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7787.169 E(kin)=5914.269 temperature=403.033 | | Etotal =-13701.438 grad(E)=31.168 E(BOND)=2247.122 E(ANGL)=1547.139 | | E(DIHE)=506.869 E(IMPR)=125.191 E(VDW )=1592.629 E(ELEC)=-20997.102 | | E(HARM)=1246.071 E(CDIH)=10.813 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.080 E(kin)=78.322 temperature=5.337 | | Etotal =117.196 grad(E)=0.692 E(BOND)=92.754 E(ANGL)=57.223 | | E(DIHE)=2.020 E(IMPR)=2.954 E(VDW )=21.037 E(ELEC)=96.873 | | E(HARM)=28.727 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=2.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8013.272 E(kin)=5755.038 temperature=392.182 | | Etotal =-13768.310 grad(E)=30.929 E(BOND)=2226.080 E(ANGL)=1525.995 | | E(DIHE)=510.938 E(IMPR)=124.135 E(VDW )=1549.201 E(ELEC)=-20963.845 | | E(HARM)=1230.697 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=17.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=751.059 E(kin)=283.223 temperature=19.300 | | Etotal =560.809 grad(E)=1.186 E(BOND)=138.518 E(ANGL)=92.298 | | E(DIHE)=5.593 E(IMPR)=8.662 E(VDW )=67.395 E(ELEC)=226.067 | | E(HARM)=241.905 E(CDIH)=3.089 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79696 -22.75706 -4.05894 velocity [A/ps] : -0.01191 0.04113 0.00268 ang. mom. [amu A/ps] : 35831.09632 -37537.29694 -73193.25046 kin. ener. [Kcal/mol] : 0.54149 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79696 -22.75706 -4.05894 velocity [A/ps] : -0.03801 0.01665 0.03185 ang. mom. [amu A/ps] :-121467.27003 98695.31023 115663.72042 kin. ener. [Kcal/mol] : 0.80497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79696 -22.75706 -4.05894 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8006.815 E(kin)=7265.186 temperature=495.092 | | Etotal =-15272.001 grad(E)=28.863 E(BOND)=2024.865 E(ANGL)=1438.909 | | E(DIHE)=502.474 E(IMPR)=121.044 E(VDW )=1561.645 E(ELEC)=-20950.567 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=21.556 | | 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 665962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4394.368 E(kin)=7139.155 temperature=486.504 | | Etotal =-11533.523 grad(E)=35.144 E(BOND)=2749.512 E(ANGL)=1934.744 | | E(DIHE)=520.893 E(IMPR)=140.411 E(VDW )=1387.905 E(ELEC)=-20042.570 | | E(HARM)=1747.383 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=11.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5963.044 E(kin)=6741.743 temperature=459.422 | | Etotal =-12704.787 grad(E)=33.369 E(BOND)=2495.285 E(ANGL)=1782.805 | | E(DIHE)=508.126 E(IMPR)=122.143 E(VDW )=1488.817 E(ELEC)=-20537.385 | | E(HARM)=1400.966 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=21.409 | | 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)=1211.359 E(kin)=277.613 temperature=18.918 | | Etotal =1089.060 grad(E)=1.631 E(BOND)=187.269 E(ANGL)=139.008 | | E(DIHE)=5.874 E(IMPR)=7.200 E(VDW )=108.666 E(ELEC)=355.350 | | E(HARM)=595.932 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4496.568 E(kin)=7228.101 temperature=492.565 | | Etotal =-11724.669 grad(E)=36.231 E(BOND)=2850.583 E(ANGL)=2087.786 | | E(DIHE)=519.758 E(IMPR)=155.404 E(VDW )=1554.095 E(ELEC)=-20447.943 | | E(HARM)=1533.073 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=14.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4321.794 E(kin)=7359.434 temperature=501.515 | | Etotal =-11681.228 grad(E)=35.369 E(BOND)=2730.269 E(ANGL)=1968.298 | | E(DIHE)=522.661 E(IMPR)=147.681 E(VDW )=1456.778 E(ELEC)=-20093.194 | | E(HARM)=1556.771 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=16.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.738 E(kin)=124.736 temperature=8.500 | | Etotal =161.640 grad(E)=0.803 E(BOND)=90.518 E(ANGL)=77.416 | | E(DIHE)=3.154 E(IMPR)=7.593 E(VDW )=70.370 E(ELEC)=160.211 | | E(HARM)=70.626 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=3.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5142.419 E(kin)=7050.589 temperature=480.468 | | Etotal =-12193.007 grad(E)=34.369 E(BOND)=2612.777 E(ANGL)=1875.551 | | E(DIHE)=515.393 E(IMPR)=134.912 E(VDW )=1472.797 E(ELEC)=-20315.290 | | E(HARM)=1478.869 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=18.817 | | 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 100 steps ----------------------- | E(kin)+E(total)=1187.879 E(kin)=376.430 temperature=25.652 | | Etotal =931.669 grad(E)=1.629 E(BOND)=188.244 E(ANGL)=145.809 | | E(DIHE)=8.663 E(IMPR)=14.757 E(VDW )=92.934 E(ELEC)=353.974 | | E(HARM)=431.428 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4452.717 E(kin)=7185.361 temperature=489.652 | | Etotal =-11638.078 grad(E)=35.728 E(BOND)=2651.347 E(ANGL)=2040.228 | | E(DIHE)=528.363 E(IMPR)=142.718 E(VDW )=1489.703 E(ELEC)=-20150.517 | | E(HARM)=1611.831 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=26.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4541.112 E(kin)=7327.190 temperature=499.317 | | Etotal =-11868.302 grad(E)=34.997 E(BOND)=2688.880 E(ANGL)=1931.504 | | E(DIHE)=529.380 E(IMPR)=140.899 E(VDW )=1520.613 E(ELEC)=-20299.399 | | E(HARM)=1583.602 E(CDIH)=12.927 E(NCS )=0.000 E(NOE )=23.291 | | 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)=33.457 E(kin)=118.752 temperature=8.092 | | Etotal =129.089 grad(E)=1.041 E(BOND)=91.919 E(ANGL)=88.146 | | E(DIHE)=2.543 E(IMPR)=8.081 E(VDW )=35.401 E(ELEC)=79.183 | | E(HARM)=18.590 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=3.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4941.983 E(kin)=7142.789 temperature=486.751 | | Etotal =-12084.772 grad(E)=34.579 E(BOND)=2638.145 E(ANGL)=1894.202 | | E(DIHE)=520.056 E(IMPR)=136.908 E(VDW )=1488.736 E(ELEC)=-20309.993 | | E(HARM)=1513.780 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=20.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1010.657 E(kin)=340.836 temperature=23.227 | | Etotal =779.523 grad(E)=1.489 E(BOND)=166.515 E(ANGL)=132.133 | | E(DIHE)=9.780 E(IMPR)=13.226 E(VDW )=81.754 E(ELEC)=292.707 | | E(HARM)=355.865 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4666.208 E(kin)=7634.003 temperature=520.226 | | Etotal =-12300.211 grad(E)=33.641 E(BOND)=2568.197 E(ANGL)=1812.861 | | E(DIHE)=518.368 E(IMPR)=145.813 E(VDW )=1627.229 E(ELEC)=-20425.361 | | E(HARM)=1412.793 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=24.717 | | 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)=-4459.526 E(kin)=7383.271 temperature=503.139 | | Etotal =-11842.796 grad(E)=35.057 E(BOND)=2697.221 E(ANGL)=1940.296 | | E(DIHE)=523.980 E(IMPR)=142.563 E(VDW )=1584.368 E(ELEC)=-20327.807 | | E(HARM)=1560.553 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=24.270 | | 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)=77.128 E(kin)=109.663 temperature=7.473 | | Etotal =162.496 grad(E)=0.922 E(BOND)=92.061 E(ANGL)=86.607 | | E(DIHE)=2.791 E(IMPR)=4.642 E(VDW )=55.452 E(ELEC)=121.326 | | E(HARM)=70.708 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=2.028 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4821.369 E(kin)=7202.909 temperature=490.848 | | Etotal =-12024.278 grad(E)=34.698 E(BOND)=2652.914 E(ANGL)=1905.726 | | E(DIHE)=521.037 E(IMPR)=138.322 E(VDW )=1512.644 E(ELEC)=-20314.446 | | E(HARM)=1525.473 E(CDIH)=12.754 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=900.667 E(kin)=317.768 temperature=21.655 | | Etotal =687.984 grad(E)=1.385 E(BOND)=153.521 E(ANGL)=123.967 | | E(DIHE)=8.751 E(IMPR)=11.940 E(VDW )=86.581 E(ELEC)=260.764 | | E(HARM)=310.870 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.01069 0.01630 0.03635 ang. mom. [amu A/ps] : 160474.54302 -67821.90273-322822.66339 kin. ener. [Kcal/mol] : 0.50035 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.02945 -0.03175 -0.07121 ang. mom. [amu A/ps] : 95570.77122 6750.25421 -66090.06498 kin. ener. [Kcal/mol] : 2.04295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 665507 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)=-5303.109 E(kin)=7373.159 temperature=502.450 | | Etotal =-12676.268 grad(E)=33.174 E(BOND)=2568.197 E(ANGL)=1812.861 | | E(DIHE)=1555.105 E(IMPR)=145.813 E(VDW )=1627.229 E(ELEC)=-20425.361 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=24.717 | | 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 665435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4248.967 E(kin)=7282.579 temperature=496.277 | | Etotal =-11531.546 grad(E)=34.322 E(BOND)=2632.954 E(ANGL)=2118.427 | | E(DIHE)=1446.317 E(IMPR)=159.801 E(VDW )=1134.133 E(ELEC)=-19067.198 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=31.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4795.823 E(kin)=7204.877 temperature=490.982 | | Etotal =-12000.700 grad(E)=33.979 E(BOND)=2648.845 E(ANGL)=1967.033 | | E(DIHE)=1478.358 E(IMPR)=148.913 E(VDW )=1497.172 E(ELEC)=-19781.784 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=26.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=359.434 E(kin)=83.443 temperature=5.686 | | Etotal =370.383 grad(E)=0.511 E(BOND)=77.408 E(ANGL)=87.217 | | E(DIHE)=26.696 E(IMPR)=7.205 E(VDW )=156.503 E(ELEC)=410.529 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3472.656 E(kin)=7266.623 temperature=495.190 | | Etotal =-10739.278 grad(E)=35.819 E(BOND)=2650.438 E(ANGL)=2291.002 | | E(DIHE)=1471.776 E(IMPR)=191.315 E(VDW )=624.016 E(ELEC)=-18016.473 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=31.875 | | 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)=-3857.092 E(kin)=7244.762 temperature=493.700 | | Etotal =-11101.854 grad(E)=34.894 E(BOND)=2720.029 E(ANGL)=2172.149 | | E(DIHE)=1451.678 E(IMPR)=179.497 E(VDW )=829.759 E(ELEC)=-18498.052 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=28.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.323 E(kin)=69.392 temperature=4.729 | | Etotal =237.770 grad(E)=0.585 E(BOND)=71.777 E(ANGL)=60.841 | | E(DIHE)=12.363 E(IMPR)=8.887 E(VDW )=130.562 E(ELEC)=282.610 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4326.458 E(kin)=7224.819 temperature=492.341 | | Etotal =-11551.277 grad(E)=34.437 E(BOND)=2684.437 E(ANGL)=2069.591 | | E(DIHE)=1465.018 E(IMPR)=164.205 E(VDW )=1163.465 E(ELEC)=-19139.918 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=27.165 | | 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)=557.643 E(kin)=79.289 temperature=5.403 | | Etotal =546.663 grad(E)=0.715 E(BOND)=82.697 E(ANGL)=127.171 | | E(DIHE)=24.713 E(IMPR)=17.300 E(VDW )=363.497 E(ELEC)=732.252 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=4.200 | | 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 656858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3126.575 E(kin)=7334.778 temperature=499.835 | | Etotal =-10461.354 grad(E)=36.138 E(BOND)=2713.623 E(ANGL)=2264.399 | | E(DIHE)=1492.309 E(IMPR)=216.510 E(VDW )=514.294 E(ELEC)=-17715.197 | | E(HARM)=0.000 E(CDIH)=18.034 E(NCS )=0.000 E(NOE )=34.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3294.393 E(kin)=7297.879 temperature=497.320 | | Etotal =-10592.272 grad(E)=35.493 E(BOND)=2762.820 E(ANGL)=2247.631 | | E(DIHE)=1487.175 E(IMPR)=202.883 E(VDW )=498.587 E(ELEC)=-17830.763 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=22.519 | | 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)=126.160 E(kin)=63.566 temperature=4.332 | | Etotal =136.433 grad(E)=0.500 E(BOND)=59.225 E(ANGL)=51.377 | | E(DIHE)=13.084 E(IMPR)=10.333 E(VDW )=36.777 E(ELEC)=119.329 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3982.436 E(kin)=7249.173 temperature=494.001 | | Etotal =-11231.609 grad(E)=34.789 E(BOND)=2710.565 E(ANGL)=2128.938 | | E(DIHE)=1472.404 E(IMPR)=177.098 E(VDW )=941.839 E(ELEC)=-18703.533 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=670.312 E(kin)=82.001 temperature=5.588 | | Etotal =640.162 grad(E)=0.820 E(BOND)=84.224 E(ANGL)=136.768 | | E(DIHE)=23.944 E(IMPR)=23.823 E(VDW )=432.173 E(ELEC)=862.017 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=5.336 | | 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 651259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3010.329 E(kin)=7316.725 temperature=498.604 | | Etotal =-10327.054 grad(E)=36.050 E(BOND)=2784.747 E(ANGL)=2215.200 | | E(DIHE)=1470.920 E(IMPR)=197.406 E(VDW )=494.642 E(ELEC)=-17523.735 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=21.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3096.608 E(kin)=7322.690 temperature=499.011 | | Etotal =-10419.298 grad(E)=35.730 E(BOND)=2790.866 E(ANGL)=2247.090 | | E(DIHE)=1468.415 E(IMPR)=199.002 E(VDW )=483.491 E(ELEC)=-17647.512 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=24.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.875 E(kin)=62.234 temperature=4.241 | | Etotal =80.078 grad(E)=0.477 E(BOND)=56.665 E(ANGL)=50.311 | | E(DIHE)=11.980 E(IMPR)=8.131 E(VDW )=27.728 E(ELEC)=82.501 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3760.979 E(kin)=7267.552 temperature=495.253 | | Etotal =-11028.531 grad(E)=35.024 E(BOND)=2730.640 E(ANGL)=2158.476 | | E(DIHE)=1471.407 E(IMPR)=182.574 E(VDW )=827.252 E(ELEC)=-18439.528 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=696.164 E(kin)=83.814 temperature=5.712 | | Etotal =657.784 grad(E)=0.853 E(BOND)=85.627 E(ANGL)=131.451 | | E(DIHE)=21.653 E(IMPR)=23.068 E(VDW )=423.867 E(ELEC)=876.414 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=5.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2929.293 E(kin)=7209.098 temperature=491.270 | | Etotal =-10138.391 grad(E)=36.137 E(BOND)=2887.706 E(ANGL)=2263.004 | | E(DIHE)=1487.650 E(IMPR)=211.391 E(VDW )=544.693 E(ELEC)=-17576.028 | | E(HARM)=0.000 E(CDIH)=19.753 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.745 E(kin)=7323.280 temperature=499.051 | | Etotal =-10349.025 grad(E)=35.848 E(BOND)=2809.993 E(ANGL)=2228.279 | | E(DIHE)=1489.191 E(IMPR)=204.305 E(VDW )=491.654 E(ELEC)=-17610.794 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.641 E(kin)=73.091 temperature=4.981 | | Etotal =91.209 grad(E)=0.460 E(BOND)=57.643 E(ANGL)=44.725 | | E(DIHE)=14.167 E(IMPR)=6.322 E(VDW )=34.074 E(ELEC)=42.819 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=2.646 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3613.932 E(kin)=7278.698 temperature=496.013 | | Etotal =-10892.630 grad(E)=35.189 E(BOND)=2746.511 E(ANGL)=2172.436 | | E(DIHE)=1474.964 E(IMPR)=186.920 E(VDW )=760.132 E(ELEC)=-18273.781 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=24.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=688.878 E(kin)=84.766 temperature=5.776 | | Etotal =649.373 grad(E)=0.856 E(BOND)=86.820 E(ANGL)=122.488 | | E(DIHE)=21.583 E(IMPR)=22.567 E(VDW )=402.471 E(ELEC)=851.315 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=5.440 | | 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 640558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2996.711 E(kin)=7413.000 temperature=505.165 | | Etotal =-10409.711 grad(E)=35.485 E(BOND)=2803.679 E(ANGL)=2228.105 | | E(DIHE)=1462.612 E(IMPR)=201.237 E(VDW )=527.767 E(ELEC)=-17670.262 | | E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=24.477 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2951.516 E(kin)=7350.360 temperature=500.896 | | Etotal =-10301.876 grad(E)=35.921 E(BOND)=2813.954 E(ANGL)=2249.165 | | E(DIHE)=1491.582 E(IMPR)=191.792 E(VDW )=464.532 E(ELEC)=-17553.093 | | E(HARM)=0.000 E(CDIH)=17.021 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.790 E(kin)=64.493 temperature=4.395 | | Etotal =75.785 grad(E)=0.487 E(BOND)=63.823 E(ANGL)=33.626 | | E(DIHE)=12.487 E(IMPR)=8.370 E(VDW )=38.686 E(ELEC)=56.896 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=3.428 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3503.530 E(kin)=7290.641 temperature=496.827 | | Etotal =-10794.171 grad(E)=35.311 E(BOND)=2757.751 E(ANGL)=2185.224 | | E(DIHE)=1477.733 E(IMPR)=187.732 E(VDW )=710.866 E(ELEC)=-18153.666 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=24.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=675.773 E(kin)=85.989 temperature=5.860 | | Etotal =633.113 grad(E)=0.851 E(BOND)=87.132 E(ANGL)=116.227 | | E(DIHE)=21.273 E(IMPR)=20.961 E(VDW )=383.889 E(ELEC)=822.572 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3053.355 E(kin)=7385.082 temperature=503.263 | | Etotal =-10438.437 grad(E)=35.602 E(BOND)=2830.223 E(ANGL)=2203.841 | | E(DIHE)=1461.391 E(IMPR)=191.341 E(VDW )=522.431 E(ELEC)=-17688.497 | | E(HARM)=0.000 E(CDIH)=13.367 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3012.424 E(kin)=7343.961 temperature=500.460 | | Etotal =-10356.385 grad(E)=35.846 E(BOND)=2809.766 E(ANGL)=2236.635 | | E(DIHE)=1474.483 E(IMPR)=203.838 E(VDW )=565.760 E(ELEC)=-17687.090 | | E(HARM)=0.000 E(CDIH)=16.844 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.705 E(kin)=43.641 temperature=2.974 | | Etotal =46.610 grad(E)=0.226 E(BOND)=41.863 E(ANGL)=30.112 | | E(DIHE)=11.740 E(IMPR)=4.408 E(VDW )=29.612 E(ELEC)=55.807 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3433.372 E(kin)=7298.258 temperature=497.346 | | Etotal =-10731.630 grad(E)=35.387 E(BOND)=2765.182 E(ANGL)=2192.569 | | E(DIHE)=1477.269 E(IMPR)=190.033 E(VDW )=690.136 E(ELEC)=-18087.013 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=24.254 | | 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 350 steps ----------------------- | E(kin)+E(total)=648.847 E(kin)=83.415 temperature=5.684 | | Etotal =606.093 grad(E)=0.814 E(BOND)=84.197 E(ANGL)=109.691 | | E(DIHE)=20.220 E(IMPR)=20.277 E(VDW )=359.196 E(ELEC)=779.144 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3039.013 E(kin)=7389.198 temperature=503.543 | | Etotal =-10428.211 grad(E)=35.531 E(BOND)=2758.373 E(ANGL)=2291.776 | | E(DIHE)=1430.303 E(IMPR)=201.979 E(VDW )=548.869 E(ELEC)=-17704.373 | | E(HARM)=0.000 E(CDIH)=20.678 E(NCS )=0.000 E(NOE )=24.185 | | 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)=-3053.795 E(kin)=7335.547 temperature=499.887 | | Etotal =-10389.342 grad(E)=35.765 E(BOND)=2790.025 E(ANGL)=2234.576 | | E(DIHE)=1462.462 E(IMPR)=201.338 E(VDW )=550.729 E(ELEC)=-17672.723 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=27.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.342 E(kin)=36.507 temperature=2.488 | | Etotal =42.168 grad(E)=0.167 E(BOND)=42.745 E(ANGL)=31.564 | | E(DIHE)=16.862 E(IMPR)=4.819 E(VDW )=40.809 E(ELEC)=32.190 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=2.853 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3385.925 E(kin)=7302.919 temperature=497.664 | | Etotal =-10688.844 grad(E)=35.435 E(BOND)=2768.287 E(ANGL)=2197.820 | | E(DIHE)=1475.418 E(IMPR)=191.446 E(VDW )=672.710 E(ELEC)=-18035.226 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=619.852 E(kin)=80.044 temperature=5.455 | | Etotal =578.331 grad(E)=0.774 E(BOND)=80.616 E(ANGL)=104.143 | | E(DIHE)=20.427 E(IMPR)=19.407 E(VDW )=339.452 E(ELEC)=741.676 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=5.114 | | 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 631609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2978.617 E(kin)=7339.202 temperature=500.136 | | Etotal =-10317.818 grad(E)=35.551 E(BOND)=2800.168 E(ANGL)=2225.350 | | E(DIHE)=1452.407 E(IMPR)=208.671 E(VDW )=462.878 E(ELEC)=-17503.123 | | E(HARM)=0.000 E(CDIH)=12.654 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3074.484 E(kin)=7328.025 temperature=499.374 | | Etotal =-10402.510 grad(E)=35.742 E(BOND)=2798.245 E(ANGL)=2206.845 | | E(DIHE)=1446.610 E(IMPR)=201.328 E(VDW )=474.675 E(ELEC)=-17577.858 | | E(HARM)=0.000 E(CDIH)=18.551 E(NCS )=0.000 E(NOE )=29.094 | | 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)=50.322 E(kin)=57.414 temperature=3.913 | | Etotal =79.527 grad(E)=0.210 E(BOND)=50.844 E(ANGL)=37.575 | | E(DIHE)=10.861 E(IMPR)=6.134 E(VDW )=36.543 E(ELEC)=84.974 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3351.320 E(kin)=7305.709 temperature=497.854 | | Etotal =-10657.029 grad(E)=35.469 E(BOND)=2771.616 E(ANGL)=2198.823 | | E(DIHE)=1472.217 E(IMPR)=192.544 E(VDW )=650.706 E(ELEC)=-17984.408 | | E(HARM)=0.000 E(CDIH)=16.272 E(NCS )=0.000 E(NOE )=25.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=592.779 E(kin)=78.253 temperature=5.333 | | Etotal =553.267 grad(E)=0.740 E(BOND)=78.439 E(ANGL)=99.023 | | E(DIHE)=21.587 E(IMPR)=18.671 E(VDW )=326.261 E(ELEC)=714.441 | | E(HARM)=0.000 E(CDIH)=4.584 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 629062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2892.550 E(kin)=7366.810 temperature=502.017 | | Etotal =-10259.360 grad(E)=35.703 E(BOND)=2884.257 E(ANGL)=2153.102 | | E(DIHE)=1465.127 E(IMPR)=213.683 E(VDW )=500.921 E(ELEC)=-17534.370 | | E(HARM)=0.000 E(CDIH)=30.031 E(NCS )=0.000 E(NOE )=27.890 | | 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)=-2953.506 E(kin)=7328.185 temperature=499.385 | | Etotal =-10281.691 grad(E)=35.839 E(BOND)=2804.053 E(ANGL)=2242.665 | | E(DIHE)=1472.090 E(IMPR)=208.806 E(VDW )=475.287 E(ELEC)=-17527.623 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=25.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.456 E(kin)=41.714 temperature=2.843 | | Etotal =54.085 grad(E)=0.154 E(BOND)=49.331 E(ANGL)=49.537 | | E(DIHE)=10.952 E(IMPR)=6.657 E(VDW )=28.453 E(ELEC)=52.523 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=4.215 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3311.539 E(kin)=7307.957 temperature=498.007 | | Etotal =-10619.495 grad(E)=35.506 E(BOND)=2774.860 E(ANGL)=2203.207 | | E(DIHE)=1472.205 E(IMPR)=194.170 E(VDW )=633.164 E(ELEC)=-17938.729 | | E(HARM)=0.000 E(CDIH)=16.367 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=574.987 E(kin)=75.701 temperature=5.159 | | Etotal =537.090 grad(E)=0.712 E(BOND)=76.651 E(ANGL)=96.142 | | E(DIHE)=20.770 E(IMPR)=18.493 E(VDW )=314.090 E(ELEC)=691.692 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2879.652 E(kin)=7290.390 temperature=496.810 | | Etotal =-10170.042 grad(E)=36.091 E(BOND)=2910.294 E(ANGL)=2185.591 | | E(DIHE)=1452.707 E(IMPR)=213.927 E(VDW )=489.574 E(ELEC)=-17464.684 | | E(HARM)=0.000 E(CDIH)=17.569 E(NCS )=0.000 E(NOE )=24.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.873 E(kin)=7334.440 temperature=499.812 | | Etotal =-10274.313 grad(E)=35.836 E(BOND)=2796.912 E(ANGL)=2217.440 | | E(DIHE)=1446.074 E(IMPR)=200.014 E(VDW )=493.081 E(ELEC)=-17476.107 | | E(HARM)=0.000 E(CDIH)=20.080 E(NCS )=0.000 E(NOE )=28.193 | | 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)=53.203 E(kin)=60.417 temperature=4.117 | | Etotal =77.238 grad(E)=0.232 E(BOND)=50.920 E(ANGL)=37.477 | | E(DIHE)=8.247 E(IMPR)=6.307 E(VDW )=21.848 E(ELEC)=66.895 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3277.751 E(kin)=7310.364 temperature=498.171 | | Etotal =-10588.115 grad(E)=35.536 E(BOND)=2776.864 E(ANGL)=2204.501 | | E(DIHE)=1469.829 E(IMPR)=194.701 E(VDW )=620.430 E(ELEC)=-17896.673 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=25.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=558.774 E(kin)=74.830 temperature=5.099 | | Etotal =522.141 grad(E)=0.689 E(BOND)=74.948 E(ANGL)=92.453 | | E(DIHE)=21.326 E(IMPR)=17.814 E(VDW )=302.240 E(ELEC)=673.081 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2843.097 E(kin)=7381.982 temperature=503.051 | | Etotal =-10225.079 grad(E)=35.701 E(BOND)=2821.901 E(ANGL)=2222.930 | | E(DIHE)=1447.645 E(IMPR)=217.782 E(VDW )=439.198 E(ELEC)=-17421.138 | | E(HARM)=0.000 E(CDIH)=19.104 E(NCS )=0.000 E(NOE )=27.500 | | 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)=-2832.040 E(kin)=7334.597 temperature=499.822 | | Etotal =-10166.637 grad(E)=35.984 E(BOND)=2805.736 E(ANGL)=2252.959 | | E(DIHE)=1453.938 E(IMPR)=211.314 E(VDW )=446.001 E(ELEC)=-17382.778 | | E(HARM)=0.000 E(CDIH)=18.204 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.324 E(kin)=53.414 temperature=3.640 | | Etotal =57.954 grad(E)=0.289 E(BOND)=47.974 E(ANGL)=36.654 | | E(DIHE)=9.990 E(IMPR)=6.137 E(VDW )=27.705 E(ELEC)=32.344 | | E(HARM)=0.000 E(CDIH)=4.561 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3240.608 E(kin)=7312.384 temperature=498.308 | | Etotal =-10552.992 grad(E)=35.573 E(BOND)=2779.270 E(ANGL)=2208.539 | | E(DIHE)=1468.505 E(IMPR)=196.086 E(VDW )=605.894 E(ELEC)=-17853.848 | | E(HARM)=0.000 E(CDIH)=16.829 E(NCS )=0.000 E(NOE )=25.733 | | 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 600 steps ----------------------- | E(kin)+E(total)=549.064 E(kin)=73.590 temperature=5.015 | | Etotal =513.577 grad(E)=0.677 E(BOND)=73.516 E(ANGL)=90.147 | | E(DIHE)=21.083 E(IMPR)=17.751 E(VDW )=293.470 E(ELEC)=659.959 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2780.878 E(kin)=7334.029 temperature=499.784 | | Etotal =-10114.908 grad(E)=35.966 E(BOND)=2913.939 E(ANGL)=2211.908 | | E(DIHE)=1468.518 E(IMPR)=200.078 E(VDW )=422.727 E(ELEC)=-17374.494 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=27.652 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2775.397 E(kin)=7328.684 temperature=499.419 | | Etotal =-10104.082 grad(E)=36.090 E(BOND)=2827.938 E(ANGL)=2253.739 | | E(DIHE)=1461.159 E(IMPR)=209.674 E(VDW )=430.020 E(ELEC)=-17326.341 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=25.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.512 E(kin)=51.115 temperature=3.483 | | Etotal =55.906 grad(E)=0.263 E(BOND)=47.091 E(ANGL)=32.295 | | E(DIHE)=9.070 E(IMPR)=6.707 E(VDW )=16.251 E(ELEC)=46.082 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3204.823 E(kin)=7313.638 temperature=498.394 | | Etotal =-10518.460 grad(E)=35.613 E(BOND)=2783.014 E(ANGL)=2212.016 | | E(DIHE)=1467.940 E(IMPR)=197.131 E(VDW )=592.365 E(ELEC)=-17813.271 | | E(HARM)=0.000 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=25.752 | | 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 650 steps ----------------------- | E(kin)+E(total)=542.004 E(kin)=72.241 temperature=4.923 | | Etotal =507.958 grad(E)=0.668 E(BOND)=72.991 E(ANGL)=87.902 | | E(DIHE)=20.505 E(IMPR)=17.534 E(VDW )=285.861 E(ELEC)=649.587 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2814.231 E(kin)=7407.581 temperature=504.796 | | Etotal =-10221.812 grad(E)=35.710 E(BOND)=2747.786 E(ANGL)=2252.173 | | E(DIHE)=1447.789 E(IMPR)=204.385 E(VDW )=534.899 E(ELEC)=-17447.873 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.949 E(kin)=7341.778 temperature=500.312 | | Etotal =-10126.727 grad(E)=36.081 E(BOND)=2833.811 E(ANGL)=2260.471 | | E(DIHE)=1446.276 E(IMPR)=207.337 E(VDW )=430.925 E(ELEC)=-17349.022 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=28.222 | | 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)=21.004 E(kin)=58.210 temperature=3.967 | | Etotal =60.789 grad(E)=0.327 E(BOND)=64.365 E(ANGL)=40.551 | | E(DIHE)=9.964 E(IMPR)=4.591 E(VDW )=41.145 E(ELEC)=65.290 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=3.988 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3174.832 E(kin)=7315.648 temperature=498.531 | | Etotal =-10490.479 grad(E)=35.646 E(BOND)=2786.642 E(ANGL)=2215.477 | | E(DIHE)=1466.392 E(IMPR)=197.860 E(VDW )=580.834 E(ELEC)=-17780.110 | | E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=25.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=533.394 E(kin)=71.698 temperature=4.886 | | Etotal =500.034 grad(E)=0.661 E(BOND)=73.581 E(ANGL)=86.302 | | E(DIHE)=20.704 E(IMPR)=17.143 E(VDW )=278.799 E(ELEC)=637.513 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2879.381 E(kin)=7320.197 temperature=498.841 | | Etotal =-10199.578 grad(E)=36.126 E(BOND)=2794.230 E(ANGL)=2286.082 | | E(DIHE)=1448.296 E(IMPR)=207.494 E(VDW )=546.348 E(ELEC)=-17529.103 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=26.792 | | 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)=-2828.314 E(kin)=7344.943 temperature=500.527 | | Etotal =-10173.257 grad(E)=36.045 E(BOND)=2831.069 E(ANGL)=2262.075 | | E(DIHE)=1448.006 E(IMPR)=206.591 E(VDW )=570.760 E(ELEC)=-17535.051 | | E(HARM)=0.000 E(CDIH)=18.761 E(NCS )=0.000 E(NOE )=24.532 | | 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)=20.785 E(kin)=53.143 temperature=3.621 | | Etotal =56.401 grad(E)=0.256 E(BOND)=54.951 E(ANGL)=40.642 | | E(DIHE)=9.255 E(IMPR)=3.383 E(VDW )=12.538 E(ELEC)=42.086 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3151.731 E(kin)=7317.601 temperature=498.664 | | Etotal =-10469.331 grad(E)=35.673 E(BOND)=2789.604 E(ANGL)=2218.583 | | E(DIHE)=1465.167 E(IMPR)=198.442 E(VDW )=580.162 E(ELEC)=-17763.773 | | E(HARM)=0.000 E(CDIH)=16.647 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 750 steps ----------------------- | E(kin)+E(total)=522.535 E(kin)=70.990 temperature=4.838 | | Etotal =489.733 grad(E)=0.650 E(BOND)=73.330 E(ANGL)=84.833 | | E(DIHE)=20.659 E(IMPR)=16.727 E(VDW )=269.377 E(ELEC)=619.018 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=5.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2806.892 E(kin)=7406.528 temperature=504.724 | | Etotal =-10213.420 grad(E)=35.660 E(BOND)=2749.019 E(ANGL)=2279.291 | | E(DIHE)=1451.545 E(IMPR)=222.965 E(VDW )=459.268 E(ELEC)=-17434.144 | | E(HARM)=0.000 E(CDIH)=26.011 E(NCS )=0.000 E(NOE )=32.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2865.445 E(kin)=7330.087 temperature=499.515 | | Etotal =-10195.532 grad(E)=35.959 E(BOND)=2804.257 E(ANGL)=2261.128 | | E(DIHE)=1457.376 E(IMPR)=211.741 E(VDW )=505.550 E(ELEC)=-17477.178 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=23.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.609 E(kin)=55.227 temperature=3.764 | | Etotal =69.443 grad(E)=0.189 E(BOND)=55.984 E(ANGL)=34.188 | | E(DIHE)=10.467 E(IMPR)=7.463 E(VDW )=23.826 E(ELEC)=59.817 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=5.093 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3133.838 E(kin)=7318.381 temperature=498.717 | | Etotal =-10452.219 grad(E)=35.691 E(BOND)=2790.520 E(ANGL)=2221.243 | | E(DIHE)=1464.680 E(IMPR)=199.273 E(VDW )=575.499 E(ELEC)=-17745.861 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=25.701 | | 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 800 steps ----------------------- | E(kin)+E(total)=510.793 E(kin)=70.174 temperature=4.782 | | Etotal =479.106 grad(E)=0.635 E(BOND)=72.455 E(ANGL)=83.222 | | E(DIHE)=20.262 E(IMPR)=16.618 E(VDW )=261.515 E(ELEC)=603.548 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2846.359 E(kin)=7301.628 temperature=497.575 | | Etotal =-10147.987 grad(E)=35.890 E(BOND)=2760.523 E(ANGL)=2240.202 | | E(DIHE)=1453.617 E(IMPR)=190.453 E(VDW )=489.483 E(ELEC)=-17327.494 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=26.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2870.344 E(kin)=7339.931 temperature=500.186 | | Etotal =-10210.274 grad(E)=35.876 E(BOND)=2793.347 E(ANGL)=2258.810 | | E(DIHE)=1433.358 E(IMPR)=207.942 E(VDW )=492.785 E(ELEC)=-17444.099 | | E(HARM)=0.000 E(CDIH)=19.005 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)=44.858 E(kin)=56.469 temperature=3.848 | | Etotal =66.822 grad(E)=0.268 E(BOND)=60.355 E(ANGL)=39.427 | | E(DIHE)=9.855 E(IMPR)=8.049 E(VDW )=46.922 E(ELEC)=99.229 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=3.384 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3118.338 E(kin)=7319.649 temperature=498.804 | | Etotal =-10437.987 grad(E)=35.702 E(BOND)=2790.686 E(ANGL)=2223.452 | | E(DIHE)=1462.837 E(IMPR)=199.783 E(VDW )=570.633 E(ELEC)=-17728.110 | | E(HARM)=0.000 E(CDIH)=16.861 E(NCS )=0.000 E(NOE )=25.870 | | 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 850 steps ----------------------- | E(kin)+E(total)=499.524 E(kin)=69.627 temperature=4.745 | | Etotal =468.554 grad(E)=0.621 E(BOND)=71.803 E(ANGL)=81.781 | | E(DIHE)=21.129 E(IMPR)=16.367 E(VDW )=254.707 E(ELEC)=590.308 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2893.872 E(kin)=7308.529 temperature=498.046 | | Etotal =-10202.401 grad(E)=36.269 E(BOND)=2756.969 E(ANGL)=2227.260 | | E(DIHE)=1455.705 E(IMPR)=208.027 E(VDW )=471.336 E(ELEC)=-17368.390 | | E(HARM)=0.000 E(CDIH)=17.777 E(NCS )=0.000 E(NOE )=28.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2851.907 E(kin)=7344.616 temperature=500.505 | | Etotal =-10196.523 grad(E)=35.927 E(BOND)=2803.598 E(ANGL)=2228.846 | | E(DIHE)=1462.076 E(IMPR)=217.414 E(VDW )=505.764 E(ELEC)=-17458.674 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=27.512 | | 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)=16.829 E(kin)=39.864 temperature=2.717 | | Etotal =44.883 grad(E)=0.266 E(BOND)=52.864 E(ANGL)=34.098 | | E(DIHE)=9.401 E(IMPR)=9.160 E(VDW )=35.040 E(ELEC)=57.129 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=5.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3103.536 E(kin)=7321.036 temperature=498.898 | | Etotal =-10424.572 grad(E)=35.714 E(BOND)=2791.404 E(ANGL)=2223.752 | | E(DIHE)=1462.795 E(IMPR)=200.763 E(VDW )=567.029 E(ELEC)=-17713.141 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=25.961 | | 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 900 steps ----------------------- | E(kin)+E(total)=489.287 E(kin)=68.554 temperature=4.672 | | Etotal =458.822 grad(E)=0.609 E(BOND)=70.945 E(ANGL)=79.892 | | E(DIHE)=20.653 E(IMPR)=16.552 E(VDW )=248.114 E(ELEC)=577.143 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2878.898 E(kin)=7422.750 temperature=505.829 | | Etotal =-10301.648 grad(E)=35.798 E(BOND)=2697.932 E(ANGL)=2245.581 | | E(DIHE)=1443.819 E(IMPR)=209.649 E(VDW )=430.648 E(ELEC)=-17365.020 | | E(HARM)=0.000 E(CDIH)=16.694 E(NCS )=0.000 E(NOE )=19.048 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2897.672 E(kin)=7336.772 temperature=499.970 | | Etotal =-10234.444 grad(E)=35.846 E(BOND)=2777.240 E(ANGL)=2211.664 | | E(DIHE)=1440.076 E(IMPR)=210.828 E(VDW )=495.956 E(ELEC)=-17412.283 | | E(HARM)=0.000 E(CDIH)=19.273 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.054 E(kin)=41.103 temperature=2.801 | | Etotal =41.524 grad(E)=0.218 E(BOND)=57.335 E(ANGL)=35.797 | | E(DIHE)=5.599 E(IMPR)=5.569 E(VDW )=20.195 E(ELEC)=35.159 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=2.174 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3092.701 E(kin)=7321.864 temperature=498.955 | | Etotal =-10414.565 grad(E)=35.721 E(BOND)=2790.658 E(ANGL)=2223.116 | | E(DIHE)=1461.599 E(IMPR)=201.292 E(VDW )=563.289 E(ELEC)=-17697.307 | | E(HARM)=0.000 E(CDIH)=16.992 E(NCS )=0.000 E(NOE )=25.795 | | 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 950 steps ----------------------- | E(kin)+E(total)=478.465 E(kin)=67.480 temperature=4.598 | | Etotal =448.699 grad(E)=0.595 E(BOND)=70.366 E(ANGL)=78.240 | | E(DIHE)=20.772 E(IMPR)=16.317 E(VDW )=242.062 E(ELEC)=565.811 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=5.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2870.290 E(kin)=7272.334 temperature=495.579 | | Etotal =-10142.624 grad(E)=36.176 E(BOND)=2784.985 E(ANGL)=2259.760 | | E(DIHE)=1427.645 E(IMPR)=217.042 E(VDW )=494.481 E(ELEC)=-17368.089 | | E(HARM)=0.000 E(CDIH)=21.405 E(NCS )=0.000 E(NOE )=20.148 | | 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)=-2865.542 E(kin)=7333.897 temperature=499.774 | | Etotal =-10199.439 grad(E)=35.867 E(BOND)=2766.951 E(ANGL)=2260.849 | | E(DIHE)=1446.571 E(IMPR)=211.268 E(VDW )=430.260 E(ELEC)=-17353.175 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=19.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.307 E(kin)=53.440 temperature=3.642 | | Etotal =56.653 grad(E)=0.323 E(BOND)=55.422 E(ANGL)=33.050 | | E(DIHE)=6.985 E(IMPR)=5.151 E(VDW )=22.162 E(ELEC)=45.893 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=2.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3081.343 E(kin)=7322.466 temperature=498.996 | | Etotal =-10403.809 grad(E)=35.728 E(BOND)=2789.473 E(ANGL)=2225.003 | | E(DIHE)=1460.848 E(IMPR)=201.791 E(VDW )=556.637 E(ELEC)=-17680.100 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=25.477 | | 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 1000 steps ----------------------- | E(kin)+E(total)=469.007 E(kin)=66.899 temperature=4.559 | | Etotal =440.026 grad(E)=0.585 E(BOND)=69.886 E(ANGL)=77.056 | | E(DIHE)=20.569 E(IMPR)=16.093 E(VDW )=237.759 E(ELEC)=556.655 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=5.225 | | 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 638782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2898.643 E(kin)=7356.891 temperature=501.341 | | Etotal =-10255.533 grad(E)=35.733 E(BOND)=2674.113 E(ANGL)=2188.655 | | E(DIHE)=1440.405 E(IMPR)=217.382 E(VDW )=609.045 E(ELEC)=-17423.686 | | E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2842.073 E(kin)=7341.989 temperature=500.326 | | Etotal =-10184.062 grad(E)=35.818 E(BOND)=2775.181 E(ANGL)=2221.343 | | E(DIHE)=1441.847 E(IMPR)=214.521 E(VDW )=529.437 E(ELEC)=-17407.196 | | E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=22.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.084 E(kin)=48.542 temperature=3.308 | | Etotal =61.062 grad(E)=0.230 E(BOND)=44.549 E(ANGL)=45.567 | | E(DIHE)=11.105 E(IMPR)=4.220 E(VDW )=33.825 E(ELEC)=39.280 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=4.062 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3069.950 E(kin)=7323.395 temperature=499.059 | | Etotal =-10393.345 grad(E)=35.733 E(BOND)=2788.792 E(ANGL)=2224.828 | | E(DIHE)=1459.943 E(IMPR)=202.397 E(VDW )=555.342 E(ELEC)=-17667.105 | | E(HARM)=0.000 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=25.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=460.607 E(kin)=66.271 temperature=4.516 | | Etotal =432.169 grad(E)=0.574 E(BOND)=68.958 E(ANGL)=75.858 | | E(DIHE)=20.620 E(IMPR)=15.964 E(VDW )=232.218 E(ELEC)=546.407 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2924.415 E(kin)=7349.377 temperature=500.829 | | Etotal =-10273.792 grad(E)=35.747 E(BOND)=2703.686 E(ANGL)=2201.574 | | E(DIHE)=1457.374 E(IMPR)=202.802 E(VDW )=591.993 E(ELEC)=-17475.451 | | E(HARM)=0.000 E(CDIH)=25.477 E(NCS )=0.000 E(NOE )=18.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.994 E(kin)=7340.030 temperature=500.192 | | Etotal =-10271.024 grad(E)=35.699 E(BOND)=2755.845 E(ANGL)=2203.891 | | E(DIHE)=1456.427 E(IMPR)=212.134 E(VDW )=609.537 E(ELEC)=-17550.410 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=25.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.882 E(kin)=38.026 temperature=2.591 | | Etotal =42.500 grad(E)=0.276 E(BOND)=45.884 E(ANGL)=18.730 | | E(DIHE)=8.494 E(IMPR)=9.987 E(VDW )=16.561 E(ELEC)=38.546 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=5.177 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3063.633 E(kin)=7324.151 temperature=499.110 | | Etotal =-10387.785 grad(E)=35.731 E(BOND)=2787.295 E(ANGL)=2223.877 | | E(DIHE)=1459.783 E(IMPR)=202.840 E(VDW )=557.805 E(ELEC)=-17661.800 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=25.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=450.971 E(kin)=65.345 temperature=4.453 | | Etotal =423.098 grad(E)=0.564 E(BOND)=68.424 E(ANGL)=74.349 | | E(DIHE)=20.240 E(IMPR)=15.872 E(VDW )=227.187 E(ELEC)=534.461 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2948.804 E(kin)=7336.451 temperature=499.949 | | Etotal =-10285.256 grad(E)=35.380 E(BOND)=2714.813 E(ANGL)=2129.606 | | E(DIHE)=1444.795 E(IMPR)=199.268 E(VDW )=546.112 E(ELEC)=-17364.353 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=25.239 | | 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)=-2921.300 E(kin)=7339.276 temperature=500.141 | | Etotal =-10260.575 grad(E)=35.696 E(BOND)=2754.082 E(ANGL)=2189.735 | | E(DIHE)=1442.122 E(IMPR)=203.727 E(VDW )=533.168 E(ELEC)=-17424.790 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=24.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.470 E(kin)=50.125 temperature=3.416 | | Etotal =53.955 grad(E)=0.247 E(BOND)=49.913 E(ANGL)=37.369 | | E(DIHE)=9.058 E(IMPR)=5.628 E(VDW )=28.895 E(ELEC)=54.496 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3057.445 E(kin)=7324.809 temperature=499.155 | | Etotal =-10382.254 grad(E)=35.730 E(BOND)=2785.851 E(ANGL)=2222.392 | | E(DIHE)=1459.015 E(IMPR)=202.879 E(VDW )=556.734 E(ELEC)=-17651.495 | | E(HARM)=0.000 E(CDIH)=17.073 E(NCS )=0.000 E(NOE )=25.298 | | 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 1150 steps ----------------------- | E(kin)+E(total)=442.049 E(kin)=64.831 temperature=4.418 | | Etotal =414.763 grad(E)=0.554 E(BOND)=68.062 E(ANGL)=73.462 | | E(DIHE)=20.209 E(IMPR)=15.568 E(VDW )=222.332 E(ELEC)=525.066 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2853.987 E(kin)=7370.589 temperature=502.275 | | Etotal =-10224.576 grad(E)=36.014 E(BOND)=2780.802 E(ANGL)=2112.048 | | E(DIHE)=1476.303 E(IMPR)=210.912 E(VDW )=557.621 E(ELEC)=-17412.969 | | E(HARM)=0.000 E(CDIH)=27.193 E(NCS )=0.000 E(NOE )=23.514 | | 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)=-2890.493 E(kin)=7328.357 temperature=499.397 | | Etotal =-10218.850 grad(E)=35.742 E(BOND)=2755.123 E(ANGL)=2177.984 | | E(DIHE)=1463.443 E(IMPR)=206.079 E(VDW )=524.828 E(ELEC)=-17386.970 | | E(HARM)=0.000 E(CDIH)=20.046 E(NCS )=0.000 E(NOE )=20.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.835 E(kin)=44.651 temperature=3.043 | | Etotal =47.167 grad(E)=0.195 E(BOND)=45.451 E(ANGL)=40.721 | | E(DIHE)=10.941 E(IMPR)=4.060 E(VDW )=19.293 E(ELEC)=30.459 | | E(HARM)=0.000 E(CDIH)=5.607 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 1200 steps ----------------------------- | E(kin)+E(total)=-3050.489 E(kin)=7324.957 temperature=499.165 | | Etotal =-10375.445 grad(E)=35.730 E(BOND)=2784.570 E(ANGL)=2220.542 | | E(DIHE)=1459.200 E(IMPR)=203.012 E(VDW )=555.405 E(ELEC)=-17640.474 | | E(HARM)=0.000 E(CDIH)=17.196 E(NCS )=0.000 E(NOE )=25.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=434.069 E(kin)=64.121 temperature=4.370 | | Etotal =407.455 grad(E)=0.544 E(BOND)=67.552 E(ANGL)=72.936 | | E(DIHE)=19.929 E(IMPR)=15.276 E(VDW )=217.780 E(ELEC)=516.759 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2866.482 E(kin)=7300.641 temperature=497.508 | | Etotal =-10167.123 grad(E)=35.576 E(BOND)=2792.880 E(ANGL)=2246.784 | | E(DIHE)=1468.557 E(IMPR)=210.852 E(VDW )=473.910 E(ELEC)=-17405.145 | | E(HARM)=0.000 E(CDIH)=14.301 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2865.116 E(kin)=7335.811 temperature=499.905 | | Etotal =-10200.927 grad(E)=35.683 E(BOND)=2758.921 E(ANGL)=2216.582 | | E(DIHE)=1459.982 E(IMPR)=213.785 E(VDW )=479.519 E(ELEC)=-17373.201 | | E(HARM)=0.000 E(CDIH)=18.343 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 50 steps ----------------------- | E(kin)+E(total)=16.270 E(kin)=43.331 temperature=2.953 | | Etotal =41.465 grad(E)=0.141 E(BOND)=34.613 E(ANGL)=46.075 | | E(DIHE)=7.151 E(IMPR)=4.807 E(VDW )=40.274 E(ELEC)=41.951 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=4.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3043.074 E(kin)=7325.391 temperature=499.195 | | Etotal =-10368.465 grad(E)=35.728 E(BOND)=2783.544 E(ANGL)=2220.383 | | E(DIHE)=1459.231 E(IMPR)=203.443 E(VDW )=552.369 E(ELEC)=-17629.783 | | E(HARM)=0.000 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=25.104 | | 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 1250 steps ----------------------- | E(kin)+E(total)=426.860 E(kin)=63.456 temperature=4.324 | | Etotal =400.771 grad(E)=0.534 E(BOND)=66.738 E(ANGL)=72.058 | | E(DIHE)=19.579 E(IMPR)=15.146 E(VDW )=214.049 E(ELEC)=509.089 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2785.167 E(kin)=7347.920 temperature=500.730 | | Etotal =-10133.087 grad(E)=35.763 E(BOND)=2784.076 E(ANGL)=2190.300 | | E(DIHE)=1432.733 E(IMPR)=216.248 E(VDW )=455.008 E(ELEC)=-17271.532 | | E(HARM)=0.000 E(CDIH)=28.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2846.447 E(kin)=7328.977 temperature=499.439 | | Etotal =-10175.424 grad(E)=35.683 E(BOND)=2760.187 E(ANGL)=2187.641 | | E(DIHE)=1458.213 E(IMPR)=212.654 E(VDW )=460.593 E(ELEC)=-17299.768 | | E(HARM)=0.000 E(CDIH)=15.956 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.263 E(kin)=35.066 temperature=2.390 | | Etotal =44.986 grad(E)=0.127 E(BOND)=50.052 E(ANGL)=40.271 | | E(DIHE)=10.359 E(IMPR)=5.540 E(VDW )=16.889 E(ELEC)=50.912 | | E(HARM)=0.000 E(CDIH)=3.697 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 1300 steps ----------------------------- | E(kin)+E(total)=-3035.511 E(kin)=7325.529 temperature=499.204 | | Etotal =-10361.040 grad(E)=35.727 E(BOND)=2782.646 E(ANGL)=2219.124 | | E(DIHE)=1459.192 E(IMPR)=203.797 E(VDW )=548.840 E(ELEC)=-17617.090 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=420.306 E(kin)=62.607 temperature=4.266 | | Etotal =394.836 grad(E)=0.524 E(BOND)=66.326 E(ANGL)=71.377 | | E(DIHE)=19.307 E(IMPR)=14.997 E(VDW )=210.659 E(ELEC)=503.320 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2774.213 E(kin)=7271.728 temperature=495.538 | | Etotal =-10045.940 grad(E)=36.125 E(BOND)=2819.002 E(ANGL)=2212.299 | | E(DIHE)=1448.015 E(IMPR)=199.022 E(VDW )=462.747 E(ELEC)=-17230.056 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=34.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.069 E(kin)=7335.061 temperature=499.854 | | Etotal =-10150.130 grad(E)=35.686 E(BOND)=2741.473 E(ANGL)=2200.977 | | E(DIHE)=1442.441 E(IMPR)=202.187 E(VDW )=413.616 E(ELEC)=-17195.607 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=28.205 | | 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)=31.835 E(kin)=45.338 temperature=3.090 | | Etotal =54.116 grad(E)=0.221 E(BOND)=49.384 E(ANGL)=40.393 | | E(DIHE)=8.887 E(IMPR)=4.490 E(VDW )=27.146 E(ELEC)=45.450 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3027.347 E(kin)=7325.882 temperature=499.228 | | Etotal =-10353.229 grad(E)=35.725 E(BOND)=2781.121 E(ANGL)=2218.452 | | E(DIHE)=1458.571 E(IMPR)=203.737 E(VDW )=543.831 E(ELEC)=-17601.479 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=25.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=414.590 E(kin)=62.079 temperature=4.230 | | Etotal =389.636 grad(E)=0.516 E(BOND)=66.234 E(ANGL)=70.556 | | E(DIHE)=19.284 E(IMPR)=14.745 E(VDW )=208.358 E(ELEC)=500.360 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=5.280 | | 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 640117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2802.823 E(kin)=7402.498 temperature=504.449 | | Etotal =-10205.321 grad(E)=35.374 E(BOND)=2790.583 E(ANGL)=2086.406 | | E(DIHE)=1472.330 E(IMPR)=209.604 E(VDW )=479.986 E(ELEC)=-17275.435 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.781 E(kin)=7343.000 temperature=500.395 | | Etotal =-10097.781 grad(E)=35.751 E(BOND)=2746.637 E(ANGL)=2196.087 | | E(DIHE)=1455.611 E(IMPR)=210.727 E(VDW )=437.345 E(ELEC)=-17185.830 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=27.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.678 E(kin)=49.342 temperature=3.362 | | Etotal =55.788 grad(E)=0.349 E(BOND)=40.319 E(ANGL)=38.116 | | E(DIHE)=13.130 E(IMPR)=5.250 E(VDW )=38.082 E(ELEC)=45.557 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3017.612 E(kin)=7326.493 temperature=499.270 | | Etotal =-10344.105 grad(E)=35.726 E(BOND)=2779.890 E(ANGL)=2217.653 | | E(DIHE)=1458.466 E(IMPR)=203.987 E(VDW )=540.028 E(ELEC)=-17586.635 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=25.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=410.267 E(kin)=61.751 temperature=4.208 | | Etotal =385.685 grad(E)=0.511 E(BOND)=65.798 E(ANGL)=69.782 | | E(DIHE)=19.107 E(IMPR)=14.571 E(VDW )=205.682 E(ELEC)=497.436 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2829.840 E(kin)=7391.815 temperature=503.721 | | Etotal =-10221.655 grad(E)=35.044 E(BOND)=2736.631 E(ANGL)=2155.901 | | E(DIHE)=1436.872 E(IMPR)=216.778 E(VDW )=470.900 E(ELEC)=-17277.559 | | E(HARM)=0.000 E(CDIH)=16.834 E(NCS )=0.000 E(NOE )=21.988 | | 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)=-2827.872 E(kin)=7338.660 temperature=500.099 | | Etotal =-10166.532 grad(E)=35.642 E(BOND)=2744.443 E(ANGL)=2192.204 | | E(DIHE)=1446.394 E(IMPR)=203.168 E(VDW )=436.094 E(ELEC)=-17225.834 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=22.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.022 E(kin)=49.579 temperature=3.379 | | Etotal =51.306 grad(E)=0.409 E(BOND)=47.882 E(ANGL)=45.124 | | E(DIHE)=9.628 E(IMPR)=9.140 E(VDW )=20.688 E(ELEC)=36.240 | | E(HARM)=0.000 E(CDIH)=5.025 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 1450 steps ----------------------------- | E(kin)+E(total)=-3011.069 E(kin)=7326.913 temperature=499.299 | | Etotal =-10337.982 grad(E)=35.723 E(BOND)=2778.667 E(ANGL)=2216.776 | | E(DIHE)=1458.049 E(IMPR)=203.959 E(VDW )=536.444 E(ELEC)=-17574.193 | | E(HARM)=0.000 E(CDIH)=16.982 E(NCS )=0.000 E(NOE )=25.334 | | 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 1450 steps ----------------------- | E(kin)+E(total)=404.620 E(kin)=61.412 temperature=4.185 | | Etotal =380.479 grad(E)=0.508 E(BOND)=65.581 E(ANGL)=69.234 | | E(DIHE)=18.987 E(IMPR)=14.419 E(VDW )=203.029 E(ELEC)=493.244 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=5.194 | | 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 639637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2690.985 E(kin)=7373.588 temperature=502.479 | | Etotal =-10064.573 grad(E)=35.263 E(BOND)=2765.885 E(ANGL)=2225.393 | | E(DIHE)=1476.774 E(IMPR)=197.989 E(VDW )=292.179 E(ELEC)=-17066.612 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=30.238 | | 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)=-2751.505 E(kin)=7320.332 temperature=498.850 | | Etotal =-10071.837 grad(E)=35.721 E(BOND)=2750.674 E(ANGL)=2208.987 | | E(DIHE)=1457.321 E(IMPR)=213.669 E(VDW )=405.741 E(ELEC)=-17150.215 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=25.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.372 E(kin)=54.196 temperature=3.693 | | Etotal =62.468 grad(E)=0.381 E(BOND)=40.162 E(ANGL)=45.868 | | E(DIHE)=16.806 E(IMPR)=5.618 E(VDW )=78.559 E(ELEC)=92.544 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3002.417 E(kin)=7326.693 temperature=499.284 | | Etotal =-10329.111 grad(E)=35.723 E(BOND)=2777.734 E(ANGL)=2216.516 | | E(DIHE)=1458.025 E(IMPR)=204.283 E(VDW )=532.088 E(ELEC)=-17560.061 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=25.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=400.594 E(kin)=61.196 temperature=4.170 | | Etotal =377.294 grad(E)=0.504 E(BOND)=65.089 E(ANGL)=68.598 | | E(DIHE)=18.919 E(IMPR)=14.320 E(VDW )=201.501 E(ELEC)=491.180 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=5.194 | | 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 639732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2606.395 E(kin)=7372.944 temperature=502.435 | | Etotal =-9979.339 grad(E)=35.383 E(BOND)=2772.534 E(ANGL)=2201.767 | | E(DIHE)=1449.567 E(IMPR)=222.349 E(VDW )=357.025 E(ELEC)=-17021.085 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=26.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.579 E(kin)=7327.245 temperature=499.321 | | Etotal =-9994.824 grad(E)=35.838 E(BOND)=2745.741 E(ANGL)=2221.470 | | E(DIHE)=1451.060 E(IMPR)=210.636 E(VDW )=347.037 E(ELEC)=-17011.662 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=23.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.351 E(kin)=36.382 temperature=2.479 | | Etotal =45.705 grad(E)=0.241 E(BOND)=41.475 E(ANGL)=33.643 | | E(DIHE)=11.676 E(IMPR)=5.745 E(VDW )=25.989 E(ELEC)=27.417 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2991.616 E(kin)=7326.711 temperature=499.285 | | Etotal =-10318.327 grad(E)=35.727 E(BOND)=2776.702 E(ANGL)=2216.676 | | E(DIHE)=1457.801 E(IMPR)=204.488 E(VDW )=526.118 E(ELEC)=-17542.370 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=25.288 | | 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 1550 steps ----------------------- | E(kin)+E(total)=398.512 E(kin)=60.555 temperature=4.127 | | Etotal =375.919 grad(E)=0.498 E(BOND)=64.710 E(ANGL)=67.758 | | E(DIHE)=18.770 E(IMPR)=14.169 E(VDW )=200.957 E(ELEC)=492.836 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2788.393 E(kin)=7281.187 temperature=496.183 | | Etotal =-10069.580 grad(E)=35.507 E(BOND)=2792.597 E(ANGL)=2199.517 | | E(DIHE)=1440.410 E(IMPR)=207.315 E(VDW )=434.604 E(ELEC)=-17189.244 | | E(HARM)=0.000 E(CDIH)=25.185 E(NCS )=0.000 E(NOE )=20.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.996 E(kin)=7358.747 temperature=501.468 | | Etotal =-10072.743 grad(E)=35.777 E(BOND)=2755.416 E(ANGL)=2186.461 | | E(DIHE)=1439.757 E(IMPR)=216.184 E(VDW )=432.980 E(ELEC)=-17151.876 | | E(HARM)=0.000 E(CDIH)=18.360 E(NCS )=0.000 E(NOE )=29.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.315 E(kin)=61.343 temperature=4.180 | | Etotal =102.473 grad(E)=0.334 E(BOND)=40.683 E(ANGL)=43.275 | | E(DIHE)=7.842 E(IMPR)=8.008 E(VDW )=47.039 E(ELEC)=107.016 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=3.428 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2982.940 E(kin)=7327.712 temperature=499.353 | | Etotal =-10310.653 grad(E)=35.728 E(BOND)=2776.037 E(ANGL)=2215.732 | | E(DIHE)=1457.237 E(IMPR)=204.853 E(VDW )=523.208 E(ELEC)=-17530.167 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=395.536 E(kin)=60.836 temperature=4.146 | | Etotal =372.898 grad(E)=0.494 E(BOND)=64.202 E(ANGL)=67.334 | | E(DIHE)=18.790 E(IMPR)=14.165 E(VDW )=198.629 E(ELEC)=490.175 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2743.945 E(kin)=7302.663 temperature=497.646 | | Etotal =-10046.608 grad(E)=35.712 E(BOND)=2784.648 E(ANGL)=2179.425 | | E(DIHE)=1438.427 E(IMPR)=212.212 E(VDW )=441.148 E(ELEC)=-17153.269 | | E(HARM)=0.000 E(CDIH)=28.879 E(NCS )=0.000 E(NOE )=21.923 | | 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)=-2760.040 E(kin)=7332.272 temperature=499.664 | | Etotal =-10092.312 grad(E)=35.659 E(BOND)=2748.359 E(ANGL)=2181.578 | | E(DIHE)=1450.055 E(IMPR)=216.980 E(VDW )=427.236 E(ELEC)=-17157.366 | | E(HARM)=0.000 E(CDIH)=16.553 E(NCS )=0.000 E(NOE )=24.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.111 E(kin)=50.639 temperature=3.451 | | Etotal =53.756 grad(E)=0.334 E(BOND)=41.680 E(ANGL)=39.240 | | E(DIHE)=10.844 E(IMPR)=6.454 E(VDW )=13.802 E(ELEC)=26.307 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2976.186 E(kin)=7327.851 temperature=499.362 | | Etotal =-10304.036 grad(E)=35.726 E(BOND)=2775.198 E(ANGL)=2214.697 | | E(DIHE)=1457.019 E(IMPR)=205.221 E(VDW )=520.299 E(ELEC)=-17518.870 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=25.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=391.386 E(kin)=60.557 temperature=4.127 | | Etotal =369.226 grad(E)=0.490 E(BOND)=63.814 E(ANGL)=66.913 | | E(DIHE)=18.640 E(IMPR)=14.147 E(VDW )=196.302 E(ELEC)=486.925 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=5.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2762.725 E(kin)=7279.605 temperature=496.075 | | Etotal =-10042.329 grad(E)=35.910 E(BOND)=2773.500 E(ANGL)=2183.701 | | E(DIHE)=1452.202 E(IMPR)=228.544 E(VDW )=320.862 E(ELEC)=-17033.601 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=22.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.985 E(kin)=7339.691 temperature=500.169 | | Etotal =-10065.676 grad(E)=35.710 E(BOND)=2750.909 E(ANGL)=2189.256 | | E(DIHE)=1437.097 E(IMPR)=211.984 E(VDW )=399.133 E(ELEC)=-17094.702 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=22.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.617 E(kin)=56.047 temperature=3.819 | | Etotal =66.811 grad(E)=0.318 E(BOND)=43.108 E(ANGL)=46.452 | | E(DIHE)=7.980 E(IMPR)=5.971 E(VDW )=61.004 E(ELEC)=44.395 | | E(HARM)=0.000 E(CDIH)=4.371 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2968.827 E(kin)=7328.199 temperature=499.386 | | Etotal =-10297.026 grad(E)=35.726 E(BOND)=2774.484 E(ANGL)=2213.948 | | E(DIHE)=1456.433 E(IMPR)=205.419 E(VDW )=516.736 E(ELEC)=-17506.395 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=25.301 | | 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 1700 steps ----------------------- | E(kin)+E(total)=387.960 E(kin)=60.462 temperature=4.120 | | Etotal =366.157 grad(E)=0.486 E(BOND)=63.434 E(ANGL)=66.540 | | E(DIHE)=18.720 E(IMPR)=14.022 E(VDW )=194.755 E(ELEC)=485.094 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2706.080 E(kin)=7309.006 temperature=498.078 | | Etotal =-10015.086 grad(E)=36.065 E(BOND)=2669.263 E(ANGL)=2285.065 | | E(DIHE)=1433.751 E(IMPR)=219.603 E(VDW )=424.313 E(ELEC)=-17100.558 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=32.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.684 E(kin)=7332.207 temperature=499.659 | | Etotal =-10043.892 grad(E)=35.631 E(BOND)=2738.173 E(ANGL)=2207.139 | | E(DIHE)=1451.023 E(IMPR)=228.508 E(VDW )=401.388 E(ELEC)=-17111.655 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=26.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.672 E(kin)=51.464 temperature=3.507 | | Etotal =52.992 grad(E)=0.350 E(BOND)=40.978 E(ANGL)=44.918 | | E(DIHE)=9.915 E(IMPR)=3.468 E(VDW )=27.791 E(ELEC)=55.294 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2961.480 E(kin)=7328.313 temperature=499.394 | | Etotal =-10289.793 grad(E)=35.723 E(BOND)=2773.446 E(ANGL)=2213.754 | | E(DIHE)=1456.279 E(IMPR)=206.079 E(VDW )=513.440 E(ELEC)=-17495.117 | | E(HARM)=0.000 E(CDIH)=17.004 E(NCS )=0.000 E(NOE )=25.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=384.792 E(kin)=60.227 temperature=4.104 | | Etotal =363.455 grad(E)=0.483 E(BOND)=63.194 E(ANGL)=66.031 | | E(DIHE)=18.548 E(IMPR)=14.357 E(VDW )=192.970 E(ELEC)=482.706 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2848.712 E(kin)=7304.032 temperature=497.739 | | Etotal =-10152.744 grad(E)=35.582 E(BOND)=2641.029 E(ANGL)=2289.598 | | E(DIHE)=1438.045 E(IMPR)=227.148 E(VDW )=341.245 E(ELEC)=-17123.350 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=19.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.167 E(kin)=7354.262 temperature=501.162 | | Etotal =-10122.429 grad(E)=35.443 E(BOND)=2717.267 E(ANGL)=2198.275 | | E(DIHE)=1443.813 E(IMPR)=219.541 E(VDW )=424.045 E(ELEC)=-17167.069 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=26.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.314 E(kin)=56.663 temperature=3.861 | | Etotal =70.486 grad(E)=0.251 E(BOND)=46.007 E(ANGL)=44.003 | | E(DIHE)=5.750 E(IMPR)=6.683 E(VDW )=38.232 E(ELEC)=38.342 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2956.110 E(kin)=7329.034 temperature=499.443 | | Etotal =-10285.144 grad(E)=35.715 E(BOND)=2771.886 E(ANGL)=2213.324 | | E(DIHE)=1455.932 E(IMPR)=206.453 E(VDW )=510.957 E(ELEC)=-17486.004 | | E(HARM)=0.000 E(CDIH)=16.947 E(NCS )=0.000 E(NOE )=25.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=380.816 E(kin)=60.282 temperature=4.108 | | Etotal =359.617 grad(E)=0.480 E(BOND)=63.456 E(ANGL)=65.568 | | E(DIHE)=18.428 E(IMPR)=14.372 E(VDW )=190.943 E(ELEC)=479.041 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2747.085 E(kin)=7288.608 temperature=496.688 | | Etotal =-10035.694 grad(E)=35.904 E(BOND)=2657.536 E(ANGL)=2218.271 | | E(DIHE)=1427.388 E(IMPR)=210.628 E(VDW )=352.758 E(ELEC)=-16942.243 | | E(HARM)=0.000 E(CDIH)=16.349 E(NCS )=0.000 E(NOE )=23.619 | | 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)=-2796.486 E(kin)=7325.359 temperature=499.193 | | Etotal =-10121.846 grad(E)=35.363 E(BOND)=2701.428 E(ANGL)=2187.701 | | E(DIHE)=1439.966 E(IMPR)=218.312 E(VDW )=328.588 E(ELEC)=-17038.664 | | E(HARM)=0.000 E(CDIH)=17.904 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.387 E(kin)=46.891 temperature=3.195 | | Etotal =63.063 grad(E)=0.409 E(BOND)=38.701 E(ANGL)=35.967 | | E(DIHE)=7.820 E(IMPR)=7.804 E(VDW )=25.395 E(ELEC)=79.981 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=6.908 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2951.796 E(kin)=7328.935 temperature=499.436 | | Etotal =-10280.731 grad(E)=35.706 E(BOND)=2769.982 E(ANGL)=2212.631 | | E(DIHE)=1455.501 E(IMPR)=206.774 E(VDW )=506.028 E(ELEC)=-17473.914 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=25.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=376.590 E(kin)=59.963 temperature=4.086 | | Etotal =355.862 grad(E)=0.482 E(BOND)=63.944 E(ANGL)=65.079 | | E(DIHE)=18.406 E(IMPR)=14.363 E(VDW )=190.698 E(ELEC)=478.239 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=5.141 | | 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 638677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2905.209 E(kin)=7336.355 temperature=499.942 | | Etotal =-10241.564 grad(E)=35.616 E(BOND)=2652.984 E(ANGL)=2131.553 | | E(DIHE)=1425.877 E(IMPR)=210.132 E(VDW )=343.718 E(ELEC)=-17051.000 | | E(HARM)=0.000 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=31.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2788.818 E(kin)=7357.067 temperature=501.353 | | Etotal =-10145.885 grad(E)=35.405 E(BOND)=2699.514 E(ANGL)=2166.141 | | E(DIHE)=1426.392 E(IMPR)=209.866 E(VDW )=381.185 E(ELEC)=-17067.808 | | E(HARM)=0.000 E(CDIH)=14.757 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)=48.663 E(kin)=36.282 temperature=2.472 | | Etotal =70.939 grad(E)=0.243 E(BOND)=49.434 E(ANGL)=34.180 | | E(DIHE)=6.626 E(IMPR)=7.116 E(VDW )=31.924 E(ELEC)=57.735 | | E(HARM)=0.000 E(CDIH)=4.437 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 1900 steps ----------------------------- | E(kin)+E(total)=-2947.507 E(kin)=7329.675 temperature=499.487 | | Etotal =-10277.182 grad(E)=35.698 E(BOND)=2768.127 E(ANGL)=2211.408 | | E(DIHE)=1454.735 E(IMPR)=206.855 E(VDW )=502.743 E(ELEC)=-17463.227 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=25.263 | | 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 1900 steps ----------------------- | E(kin)+E(total)=372.600 E(kin)=59.631 temperature=4.064 | | Etotal =351.999 grad(E)=0.479 E(BOND)=64.597 E(ANGL)=64.884 | | E(DIHE)=18.781 E(IMPR)=14.229 E(VDW )=189.302 E(ELEC)=476.453 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=5.127 | | 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 638611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2658.924 E(kin)=7396.467 temperature=504.038 | | Etotal =-10055.390 grad(E)=35.432 E(BOND)=2651.355 E(ANGL)=2189.353 | | E(DIHE)=1419.053 E(IMPR)=203.613 E(VDW )=455.430 E(ELEC)=-17020.593 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=32.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2800.770 E(kin)=7307.873 temperature=498.001 | | Etotal =-10108.643 grad(E)=35.414 E(BOND)=2702.267 E(ANGL)=2161.923 | | E(DIHE)=1428.575 E(IMPR)=210.643 E(VDW )=409.712 E(ELEC)=-17063.870 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=27.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.212 E(kin)=41.043 temperature=2.797 | | Etotal =99.889 grad(E)=0.318 E(BOND)=46.534 E(ANGL)=31.255 | | E(DIHE)=5.459 E(IMPR)=3.633 E(VDW )=35.158 E(ELEC)=59.953 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=4.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2943.745 E(kin)=7329.116 temperature=499.449 | | Etotal =-10272.861 grad(E)=35.691 E(BOND)=2766.438 E(ANGL)=2210.139 | | E(DIHE)=1454.064 E(IMPR)=206.952 E(VDW )=500.357 E(ELEC)=-17452.987 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=25.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=368.800 E(kin)=59.327 temperature=4.043 | | Etotal =348.844 grad(E)=0.478 E(BOND)=65.036 E(ANGL)=64.716 | | E(DIHE)=19.014 E(IMPR)=14.070 E(VDW )=187.521 E(ELEC)=474.620 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2735.932 E(kin)=7317.923 temperature=498.686 | | Etotal =-10053.854 grad(E)=35.620 E(BOND)=2638.581 E(ANGL)=2253.799 | | E(DIHE)=1416.742 E(IMPR)=206.570 E(VDW )=396.088 E(ELEC)=-17015.335 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=35.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2712.743 E(kin)=7345.928 temperature=500.594 | | Etotal =-10058.672 grad(E)=35.489 E(BOND)=2708.498 E(ANGL)=2192.585 | | E(DIHE)=1425.817 E(IMPR)=212.386 E(VDW )=369.125 E(ELEC)=-17014.109 | | E(HARM)=0.000 E(CDIH)=18.981 E(NCS )=0.000 E(NOE )=28.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.360 E(kin)=36.225 temperature=2.469 | | Etotal =41.212 grad(E)=0.217 E(BOND)=51.389 E(ANGL)=35.221 | | E(DIHE)=7.714 E(IMPR)=9.565 E(VDW )=45.405 E(ELEC)=45.786 | | E(HARM)=0.000 E(CDIH)=5.414 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2937.970 E(kin)=7329.536 temperature=499.477 | | Etotal =-10267.506 grad(E)=35.686 E(BOND)=2764.990 E(ANGL)=2209.700 | | E(DIHE)=1453.358 E(IMPR)=207.088 E(VDW )=497.076 E(ELEC)=-17442.015 | | E(HARM)=0.000 E(CDIH)=16.916 E(NCS )=0.000 E(NOE )=25.381 | | 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 2000 steps ----------------------- | E(kin)+E(total)=365.966 E(kin)=58.919 temperature=4.015 | | Etotal =346.136 grad(E)=0.474 E(BOND)=65.359 E(ANGL)=64.203 | | E(DIHE)=19.325 E(IMPR)=14.001 E(VDW )=186.431 E(ELEC)=473.687 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=5.113 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.04100 -0.02226 -0.01446 ang. mom. [amu A/ps] : 138801.71109 108397.89971-240253.18379 kin. ener. [Kcal/mol] : 0.70172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 640041 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)=-372.719 E(kin)=7392.525 temperature=503.770 | | Etotal =-7765.244 grad(E)=45.508 E(BOND)=3844.787 E(ANGL)=2309.081 | | E(DIHE)=2361.236 E(IMPR)=289.199 E(VDW )=396.088 E(ELEC)=-17015.335 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=35.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1667.142 E(kin)=7366.618 temperature=502.004 | | Etotal =-9033.760 grad(E)=39.696 E(BOND)=2772.446 E(ANGL)=2156.117 | | E(DIHE)=2272.261 E(IMPR)=235.162 E(VDW )=422.289 E(ELEC)=-16934.228 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=20.705 | | 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)=-1370.799 E(kin)=7487.092 temperature=510.214 | | Etotal =-8857.891 grad(E)=39.831 E(BOND)=2874.332 E(ANGL)=2178.699 | | E(DIHE)=2310.227 E(IMPR)=266.327 E(VDW )=430.084 E(ELEC)=-16971.962 | | E(HARM)=0.000 E(CDIH)=22.479 E(NCS )=0.000 E(NOE )=31.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=294.916 E(kin)=229.896 temperature=15.666 | | Etotal =196.983 grad(E)=1.272 E(BOND)=144.684 E(ANGL)=70.514 | | E(DIHE)=23.949 E(IMPR)=18.872 E(VDW )=18.752 E(ELEC)=41.412 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=5.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1729.206 E(kin)=7308.655 temperature=498.054 | | Etotal =-9037.860 grad(E)=39.085 E(BOND)=2808.725 E(ANGL)=2089.884 | | E(DIHE)=2301.126 E(IMPR)=261.520 E(VDW )=382.349 E(ELEC)=-16925.581 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=28.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.842 E(kin)=7341.621 temperature=500.301 | | Etotal =-9055.463 grad(E)=39.302 E(BOND)=2797.549 E(ANGL)=2125.383 | | E(DIHE)=2283.555 E(IMPR)=258.341 E(VDW )=398.595 E(ELEC)=-16972.093 | | E(HARM)=0.000 E(CDIH)=21.328 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.855 E(kin)=70.496 temperature=4.804 | | Etotal =69.274 grad(E)=0.294 E(BOND)=64.918 E(ANGL)=35.028 | | E(DIHE)=15.119 E(IMPR)=9.056 E(VDW )=28.791 E(ELEC)=24.142 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=4.015 | | 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)=-1542.321 E(kin)=7414.357 temperature=505.257 | | Etotal =-8956.677 grad(E)=39.566 E(BOND)=2835.941 E(ANGL)=2152.041 | | E(DIHE)=2296.891 E(IMPR)=262.334 E(VDW )=414.339 E(ELEC)=-16972.028 | | E(HARM)=0.000 E(CDIH)=21.904 E(NCS )=0.000 E(NOE )=31.900 | | 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 100 steps ----------------------- | E(kin)+E(total)=270.632 E(kin)=184.936 temperature=12.603 | | Etotal =177.649 grad(E)=0.960 E(BOND)=118.523 E(ANGL)=61.727 | | E(DIHE)=24.061 E(IMPR)=15.331 E(VDW )=28.951 E(ELEC)=33.895 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=4.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1817.440 E(kin)=7385.240 temperature=503.273 | | Etotal =-9202.680 grad(E)=39.004 E(BOND)=2725.472 E(ANGL)=2063.363 | | E(DIHE)=2308.386 E(IMPR)=261.013 E(VDW )=390.298 E(ELEC)=-16983.003 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=18.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1796.154 E(kin)=7351.719 temperature=500.989 | | Etotal =-9147.873 grad(E)=39.109 E(BOND)=2781.597 E(ANGL)=2117.658 | | E(DIHE)=2303.069 E(IMPR)=255.102 E(VDW )=401.742 E(ELEC)=-17051.528 | | E(HARM)=0.000 E(CDIH)=17.687 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.228 E(kin)=61.603 temperature=4.198 | | Etotal =66.016 grad(E)=0.382 E(BOND)=58.567 E(ANGL)=40.851 | | E(DIHE)=14.317 E(IMPR)=5.906 E(VDW )=19.089 E(ELEC)=33.630 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1626.932 E(kin)=7393.477 temperature=503.835 | | Etotal =-9020.409 grad(E)=39.414 E(BOND)=2817.826 E(ANGL)=2140.580 | | E(DIHE)=2298.950 E(IMPR)=259.923 E(VDW )=410.140 E(ELEC)=-16998.528 | | E(HARM)=0.000 E(CDIH)=20.498 E(NCS )=0.000 E(NOE )=30.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.307 E(kin)=157.917 temperature=10.761 | | Etotal =174.974 grad(E)=0.843 E(BOND)=105.664 E(ANGL)=57.958 | | E(DIHE)=21.512 E(IMPR)=13.414 E(VDW )=26.749 E(ELEC)=50.472 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1757.875 E(kin)=7414.251 temperature=505.250 | | Etotal =-9172.126 grad(E)=38.664 E(BOND)=2715.985 E(ANGL)=2055.266 | | E(DIHE)=2300.874 E(IMPR)=250.195 E(VDW )=337.154 E(ELEC)=-16874.442 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=28.271 | | 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)=-1785.480 E(kin)=7329.777 temperature=499.494 | | Etotal =-9115.257 grad(E)=39.052 E(BOND)=2767.900 E(ANGL)=2080.550 | | E(DIHE)=2301.207 E(IMPR)=254.517 E(VDW )=338.749 E(ELEC)=-16903.096 | | E(HARM)=0.000 E(CDIH)=18.623 E(NCS )=0.000 E(NOE )=26.292 | | 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)=33.509 E(kin)=78.262 temperature=5.333 | | Etotal =78.394 grad(E)=0.341 E(BOND)=64.230 E(ANGL)=36.215 | | E(DIHE)=8.738 E(IMPR)=8.328 E(VDW )=21.783 E(ELEC)=52.777 | | E(HARM)=0.000 E(CDIH)=4.488 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 200 steps ----------------------------- | E(kin)+E(total)=-1666.569 E(kin)=7377.552 temperature=502.749 | | Etotal =-9044.121 grad(E)=39.323 E(BOND)=2805.345 E(ANGL)=2125.572 | | E(DIHE)=2299.515 E(IMPR)=258.572 E(VDW )=392.293 E(ELEC)=-16974.670 | | E(HARM)=0.000 E(CDIH)=20.029 E(NCS )=0.000 E(NOE )=29.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.648 E(kin)=144.898 temperature=9.874 | | Etotal =161.818 grad(E)=0.766 E(BOND)=99.360 E(ANGL)=59.354 | | E(DIHE)=19.160 E(IMPR)=12.561 E(VDW )=40.136 E(ELEC)=65.685 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=5.231 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.03368 0.01926 -0.00835 ang. mom. [amu A/ps] :-211705.02099 -65442.98501-143490.90977 kin. ener. [Kcal/mol] : 0.46327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2145.563 E(kin)=6926.573 temperature=472.017 | | Etotal =-9072.137 grad(E)=38.000 E(BOND)=2656.988 E(ANGL)=2114.175 | | E(DIHE)=2300.874 E(IMPR)=350.273 E(VDW )=337.154 E(ELEC)=-16874.442 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=28.271 | | 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 640140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2453.310 E(kin)=7065.154 temperature=481.461 | | Etotal =-9518.463 grad(E)=36.092 E(BOND)=2371.466 E(ANGL)=2015.852 | | E(DIHE)=2286.402 E(IMPR)=287.750 E(VDW )=451.773 E(ELEC)=-16969.035 | | E(HARM)=0.000 E(CDIH)=13.743 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2380.615 E(kin)=7009.011 temperature=477.635 | | Etotal =-9389.626 grad(E)=36.345 E(BOND)=2457.544 E(ANGL)=2023.008 | | E(DIHE)=2295.098 E(IMPR)=297.742 E(VDW )=392.842 E(ELEC)=-16896.174 | | E(HARM)=0.000 E(CDIH)=15.753 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)=62.821 E(kin)=80.522 temperature=5.487 | | Etotal =66.418 grad(E)=0.380 E(BOND)=65.491 E(ANGL)=33.541 | | E(DIHE)=12.825 E(IMPR)=17.947 E(VDW )=42.260 E(ELEC)=46.403 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2464.309 E(kin)=6951.697 temperature=473.729 | | Etotal =-9416.006 grad(E)=36.210 E(BOND)=2467.349 E(ANGL)=1988.080 | | E(DIHE)=2291.263 E(IMPR)=269.777 E(VDW )=438.828 E(ELEC)=-16910.155 | | E(HARM)=0.000 E(CDIH)=12.710 E(NCS )=0.000 E(NOE )=26.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.485 E(kin)=6968.516 temperature=474.875 | | Etotal =-9385.001 grad(E)=36.299 E(BOND)=2459.006 E(ANGL)=2014.954 | | E(DIHE)=2289.345 E(IMPR)=285.253 E(VDW )=442.475 E(ELEC)=-16914.735 | | E(HARM)=0.000 E(CDIH)=14.830 E(NCS )=0.000 E(NOE )=23.870 | | 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)=32.495 E(kin)=58.500 temperature=3.987 | | Etotal =60.243 grad(E)=0.237 E(BOND)=43.461 E(ANGL)=37.685 | | E(DIHE)=8.111 E(IMPR)=14.858 E(VDW )=25.272 E(ELEC)=49.253 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2398.550 E(kin)=6988.763 temperature=476.255 | | Etotal =-9387.314 grad(E)=36.322 E(BOND)=2458.275 E(ANGL)=2018.981 | | E(DIHE)=2292.222 E(IMPR)=291.498 E(VDW )=417.659 E(ELEC)=-16905.454 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=24.215 | | 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 100 steps ----------------------- | E(kin)+E(total)=53.130 E(kin)=73.232 temperature=4.990 | | Etotal =63.448 grad(E)=0.317 E(BOND)=55.584 E(ANGL)=35.900 | | E(DIHE)=11.109 E(IMPR)=17.619 E(VDW )=42.757 E(ELEC)=48.741 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2499.603 E(kin)=7038.968 temperature=479.676 | | Etotal =-9538.570 grad(E)=35.926 E(BOND)=2362.006 E(ANGL)=1963.994 | | E(DIHE)=2272.380 E(IMPR)=284.894 E(VDW )=280.821 E(ELEC)=-16744.042 | | E(HARM)=0.000 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=24.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.139 E(kin)=6976.505 temperature=475.420 | | Etotal =-9475.644 grad(E)=36.150 E(BOND)=2430.894 E(ANGL)=1982.159 | | E(DIHE)=2278.742 E(IMPR)=284.495 E(VDW )=378.739 E(ELEC)=-16872.955 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=25.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.214 E(kin)=47.169 temperature=3.214 | | Etotal =54.871 grad(E)=0.199 E(BOND)=40.019 E(ANGL)=25.380 | | E(DIHE)=6.628 E(IMPR)=8.553 E(VDW )=52.056 E(ELEC)=59.423 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2432.080 E(kin)=6984.677 temperature=475.977 | | Etotal =-9416.757 grad(E)=36.265 E(BOND)=2449.148 E(ANGL)=2006.707 | | E(DIHE)=2287.728 E(IMPR)=289.163 E(VDW )=404.685 E(ELEC)=-16894.621 | | E(HARM)=0.000 E(CDIH)=15.650 E(NCS )=0.000 E(NOE )=24.782 | | 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)=67.764 E(kin)=65.957 temperature=4.495 | | Etotal =73.629 grad(E)=0.295 E(BOND)=52.537 E(ANGL)=37.084 | | E(DIHE)=11.717 E(IMPR)=15.563 E(VDW )=49.585 E(ELEC)=54.731 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2367.033 E(kin)=6982.671 temperature=475.840 | | Etotal =-9349.704 grad(E)=36.209 E(BOND)=2457.025 E(ANGL)=1965.894 | | E(DIHE)=2299.269 E(IMPR)=280.172 E(VDW )=384.115 E(ELEC)=-16783.033 | | E(HARM)=0.000 E(CDIH)=20.337 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2463.694 E(kin)=6953.374 temperature=473.843 | | Etotal =-9417.068 grad(E)=36.109 E(BOND)=2431.245 E(ANGL)=1979.501 | | E(DIHE)=2289.210 E(IMPR)=279.005 E(VDW )=335.587 E(ELEC)=-16777.304 | | E(HARM)=0.000 E(CDIH)=18.421 E(NCS )=0.000 E(NOE )=27.268 | | 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)=61.687 E(kin)=41.517 temperature=2.829 | | Etotal =77.529 grad(E)=0.177 E(BOND)=39.402 E(ANGL)=34.375 | | E(DIHE)=10.362 E(IMPR)=9.352 E(VDW )=48.771 E(ELEC)=25.417 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=3.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2439.983 E(kin)=6976.851 temperature=475.443 | | Etotal =-9416.835 grad(E)=36.226 E(BOND)=2444.672 E(ANGL)=1999.906 | | E(DIHE)=2288.099 E(IMPR)=286.624 E(VDW )=387.411 E(ELEC)=-16865.292 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=67.696 E(kin)=62.269 temperature=4.243 | | Etotal =74.623 grad(E)=0.278 E(BOND)=50.183 E(ANGL)=38.283 | | E(DIHE)=11.411 E(IMPR)=14.929 E(VDW )=57.740 E(ELEC)=70.631 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.03740 -0.04058 0.04113 ang. mom. [amu A/ps] :-115197.63384 48426.38934 206157.11956 kin. ener. [Kcal/mol] : 1.39333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2604.750 E(kin)=6627.540 temperature=451.639 | | Etotal =-9232.289 grad(E)=35.741 E(BOND)=2410.464 E(ANGL)=2017.800 | | E(DIHE)=2299.269 E(IMPR)=392.240 E(VDW )=384.115 E(ELEC)=-16783.033 | | E(HARM)=0.000 E(CDIH)=20.337 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 | ------------------------------------------------------------------------------- NBONDS: found 635388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3017.571 E(kin)=6620.882 temperature=451.185 | | Etotal =-9638.452 grad(E)=34.999 E(BOND)=2267.943 E(ANGL)=1944.018 | | E(DIHE)=2259.477 E(IMPR)=338.222 E(VDW )=382.243 E(ELEC)=-16870.881 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=23.252 | | 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)=-2907.327 E(kin)=6653.528 temperature=453.410 | | Etotal =-9560.856 grad(E)=34.778 E(BOND)=2286.542 E(ANGL)=1893.134 | | E(DIHE)=2276.283 E(IMPR)=351.426 E(VDW )=424.935 E(ELEC)=-16836.161 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=26.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.012 E(kin)=65.661 temperature=4.475 | | Etotal =85.143 grad(E)=0.386 E(BOND)=42.514 E(ANGL)=37.708 | | E(DIHE)=12.309 E(IMPR)=11.212 E(VDW )=15.227 E(ELEC)=34.013 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=2.779 | | 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 636250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3126.557 E(kin)=6549.196 temperature=446.300 | | Etotal =-9675.754 grad(E)=35.031 E(BOND)=2328.357 E(ANGL)=1866.426 | | E(DIHE)=2296.629 E(IMPR)=317.522 E(VDW )=366.195 E(ELEC)=-16883.887 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=20.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3120.062 E(kin)=6615.424 temperature=450.814 | | Etotal =-9735.486 grad(E)=34.556 E(BOND)=2256.345 E(ANGL)=1868.427 | | E(DIHE)=2275.556 E(IMPR)=327.193 E(VDW )=383.696 E(ELEC)=-16884.263 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=23.449 | | 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)=39.400 E(kin)=43.585 temperature=2.970 | | Etotal =46.813 grad(E)=0.291 E(BOND)=37.813 E(ANGL)=29.532 | | E(DIHE)=8.560 E(IMPR)=11.110 E(VDW )=45.963 E(ELEC)=46.404 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=3.131 | | 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)=-3013.695 E(kin)=6634.476 temperature=452.112 | | Etotal =-9648.171 grad(E)=34.667 E(BOND)=2271.444 E(ANGL)=1880.780 | | E(DIHE)=2275.920 E(IMPR)=339.310 E(VDW )=404.316 E(ELEC)=-16860.212 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=25.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.927 E(kin)=58.894 temperature=4.013 | | Etotal =111.105 grad(E)=0.359 E(BOND)=42.972 E(ANGL)=36.050 | | E(DIHE)=10.608 E(IMPR)=16.474 E(VDW )=39.967 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3166.826 E(kin)=6633.685 temperature=452.058 | | Etotal =-9800.510 grad(E)=34.491 E(BOND)=2263.083 E(ANGL)=1879.702 | | E(DIHE)=2274.971 E(IMPR)=297.209 E(VDW )=453.823 E(ELEC)=-17010.887 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=28.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3136.476 E(kin)=6609.702 temperature=450.424 | | Etotal =-9746.177 grad(E)=34.598 E(BOND)=2262.219 E(ANGL)=1886.412 | | E(DIHE)=2272.503 E(IMPR)=310.789 E(VDW )=374.457 E(ELEC)=-16896.293 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=27.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.698 E(kin)=37.416 temperature=2.550 | | Etotal =39.828 grad(E)=0.228 E(BOND)=32.187 E(ANGL)=28.323 | | E(DIHE)=11.946 E(IMPR)=11.856 E(VDW )=43.554 E(ELEC)=56.302 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=6.349 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3054.622 E(kin)=6626.218 temperature=451.549 | | Etotal =-9680.840 grad(E)=34.644 E(BOND)=2268.369 E(ANGL)=1882.658 | | E(DIHE)=2274.781 E(IMPR)=329.803 E(VDW )=394.363 E(ELEC)=-16872.239 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=25.967 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.419 E(kin)=53.994 temperature=3.679 | | Etotal =104.369 grad(E)=0.323 E(BOND)=39.941 E(ANGL)=33.777 | | E(DIHE)=11.188 E(IMPR)=20.212 E(VDW )=43.536 E(ELEC)=53.245 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3141.687 E(kin)=6622.380 temperature=451.288 | | Etotal =-9764.067 grad(E)=34.465 E(BOND)=2274.779 E(ANGL)=1806.861 | | E(DIHE)=2282.943 E(IMPR)=313.758 E(VDW )=375.808 E(ELEC)=-16854.470 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=26.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3159.514 E(kin)=6600.019 temperature=449.764 | | Etotal =-9759.532 grad(E)=34.552 E(BOND)=2260.713 E(ANGL)=1874.921 | | E(DIHE)=2281.663 E(IMPR)=309.059 E(VDW )=383.304 E(ELEC)=-16906.978 | | E(HARM)=0.000 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=23.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.719 E(kin)=31.072 temperature=2.117 | | Etotal =30.555 grad(E)=0.164 E(BOND)=28.606 E(ANGL)=33.927 | | E(DIHE)=5.103 E(IMPR)=11.351 E(VDW )=22.822 E(ELEC)=44.922 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3080.845 E(kin)=6619.668 temperature=451.103 | | Etotal =-9700.513 grad(E)=34.621 E(BOND)=2266.455 E(ANGL)=1880.723 | | E(DIHE)=2276.501 E(IMPR)=324.617 E(VDW )=391.598 E(ELEC)=-16880.924 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.852 E(kin)=50.563 temperature=3.446 | | Etotal =97.796 grad(E)=0.294 E(BOND)=37.577 E(ANGL)=33.980 | | E(DIHE)=10.454 E(IMPR)=20.477 E(VDW )=39.682 E(ELEC)=53.451 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.02422 -0.03983 0.03029 ang. mom. [amu A/ps] : 61694.61416-173520.66026-253801.25914 kin. ener. [Kcal/mol] : 0.90924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3477.918 E(kin)=6149.607 temperature=419.070 | | Etotal =-9627.525 grad(E)=34.121 E(BOND)=2232.688 E(ANGL)=1859.990 | | E(DIHE)=2282.943 E(IMPR)=439.261 E(VDW )=375.808 E(ELEC)=-16854.470 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=26.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3839.929 E(kin)=6282.362 temperature=428.117 | | Etotal =-10122.291 grad(E)=33.301 E(BOND)=2168.524 E(ANGL)=1731.934 | | E(DIHE)=2265.064 E(IMPR)=323.645 E(VDW )=368.749 E(ELEC)=-17023.630 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=33.720 | | 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)=-3730.553 E(kin)=6283.750 temperature=428.211 | | Etotal =-10014.304 grad(E)=33.104 E(BOND)=2118.048 E(ANGL)=1783.097 | | E(DIHE)=2280.150 E(IMPR)=366.619 E(VDW )=335.432 E(ELEC)=-16936.706 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=25.957 | | 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)=126.373 E(kin)=53.265 temperature=3.630 | | Etotal =106.731 grad(E)=0.281 E(BOND)=29.698 E(ANGL)=41.556 | | E(DIHE)=7.644 E(IMPR)=31.554 E(VDW )=25.209 E(ELEC)=30.142 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=3.448 | | 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 640088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3960.934 E(kin)=6269.921 temperature=427.269 | | Etotal =-10230.854 grad(E)=32.887 E(BOND)=2122.843 E(ANGL)=1793.060 | | E(DIHE)=2271.372 E(IMPR)=322.346 E(VDW )=375.640 E(ELEC)=-17154.326 | | E(HARM)=0.000 E(CDIH)=17.746 E(NCS )=0.000 E(NOE )=20.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3927.389 E(kin)=6250.408 temperature=425.939 | | Etotal =-10177.797 grad(E)=32.836 E(BOND)=2104.629 E(ANGL)=1762.379 | | E(DIHE)=2264.713 E(IMPR)=344.914 E(VDW )=326.368 E(ELEC)=-17025.029 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=29.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.626 E(kin)=41.755 temperature=2.845 | | Etotal =39.752 grad(E)=0.256 E(BOND)=30.011 E(ANGL)=28.082 | | E(DIHE)=9.557 E(IMPR)=12.021 E(VDW )=32.451 E(ELEC)=60.302 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3828.971 E(kin)=6267.079 temperature=427.075 | | Etotal =-10096.050 grad(E)=32.970 E(BOND)=2111.339 E(ANGL)=1772.738 | | E(DIHE)=2272.431 E(IMPR)=355.766 E(VDW )=330.900 E(ELEC)=-16980.867 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.810 E(kin)=50.678 temperature=3.453 | | Etotal =114.754 grad(E)=0.300 E(BOND)=30.600 E(ANGL)=36.947 | | E(DIHE)=11.596 E(IMPR)=26.227 E(VDW )=29.408 E(ELEC)=64.982 | | E(HARM)=0.000 E(CDIH)=4.568 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 639471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4007.397 E(kin)=6255.496 temperature=426.286 | | Etotal =-10262.893 grad(E)=32.832 E(BOND)=2130.036 E(ANGL)=1754.851 | | E(DIHE)=2273.535 E(IMPR)=332.400 E(VDW )=541.949 E(ELEC)=-17333.762 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=25.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3970.633 E(kin)=6241.430 temperature=425.327 | | Etotal =-10212.063 grad(E)=32.807 E(BOND)=2108.953 E(ANGL)=1763.055 | | E(DIHE)=2282.441 E(IMPR)=337.635 E(VDW )=480.054 E(ELEC)=-17218.550 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=20.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.433 E(kin)=35.340 temperature=2.408 | | Etotal =42.575 grad(E)=0.217 E(BOND)=26.735 E(ANGL)=28.961 | | E(DIHE)=7.651 E(IMPR)=7.362 E(VDW )=42.296 E(ELEC)=58.185 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=2.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3876.192 E(kin)=6258.529 temperature=426.493 | | Etotal =-10134.721 grad(E)=32.916 E(BOND)=2110.543 E(ANGL)=1769.510 | | E(DIHE)=2275.768 E(IMPR)=349.723 E(VDW )=380.618 E(ELEC)=-17060.095 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=25.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.761 E(kin)=47.694 temperature=3.250 | | Etotal =111.239 grad(E)=0.286 E(BOND)=29.390 E(ANGL)=34.792 | | E(DIHE)=11.464 E(IMPR)=23.445 E(VDW )=78.209 E(ELEC)=128.443 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=5.544 | | 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 638917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4076.749 E(kin)=6234.907 temperature=424.883 | | Etotal =-10311.656 grad(E)=32.588 E(BOND)=2076.234 E(ANGL)=1744.067 | | E(DIHE)=2268.937 E(IMPR)=321.179 E(VDW )=468.084 E(ELEC)=-17224.383 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=23.494 | | 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)=-4087.868 E(kin)=6244.831 temperature=425.559 | | Etotal =-10332.699 grad(E)=32.645 E(BOND)=2095.480 E(ANGL)=1751.148 | | E(DIHE)=2261.645 E(IMPR)=349.790 E(VDW )=523.326 E(ELEC)=-17354.296 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=26.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.733 E(kin)=39.018 temperature=2.659 | | Etotal =35.233 grad(E)=0.231 E(BOND)=41.309 E(ANGL)=21.784 | | E(DIHE)=7.906 E(IMPR)=13.999 E(VDW )=39.387 E(ELEC)=47.947 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3929.111 E(kin)=6255.105 temperature=426.259 | | Etotal =-10184.216 grad(E)=32.848 E(BOND)=2106.778 E(ANGL)=1764.920 | | E(DIHE)=2272.237 E(IMPR)=349.740 E(VDW )=416.295 E(ELEC)=-17133.645 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=25.503 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.918 E(kin)=46.063 temperature=3.139 | | Etotal =130.154 grad(E)=0.297 E(BOND)=33.421 E(ANGL)=33.011 | | E(DIHE)=12.312 E(IMPR)=21.477 E(VDW )=93.775 E(ELEC)=170.812 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=5.504 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.02353 -0.00060 -0.01063 ang. mom. [amu A/ps] :-195195.35156 1185.75834 -43864.05659 kin. ener. [Kcal/mol] : 0.19621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4256.694 E(kin)=5915.507 temperature=403.117 | | Etotal =-10172.201 grad(E)=32.304 E(BOND)=2035.785 E(ANGL)=1795.499 | | E(DIHE)=2268.937 E(IMPR)=449.651 E(VDW )=468.084 E(ELEC)=-17224.383 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4658.280 E(kin)=5970.359 temperature=406.855 | | Etotal =-10628.639 grad(E)=31.776 E(BOND)=1983.657 E(ANGL)=1665.654 | | E(DIHE)=2282.930 E(IMPR)=346.075 E(VDW )=505.990 E(ELEC)=-17452.971 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=21.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4536.528 E(kin)=5921.204 temperature=403.505 | | Etotal =-10457.732 grad(E)=31.868 E(BOND)=2010.475 E(ANGL)=1697.466 | | E(DIHE)=2273.569 E(IMPR)=382.184 E(VDW )=459.231 E(ELEC)=-17325.378 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=28.860 | | 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)=122.544 E(kin)=57.437 temperature=3.914 | | Etotal =102.101 grad(E)=0.384 E(BOND)=44.867 E(ANGL)=31.627 | | E(DIHE)=9.033 E(IMPR)=26.790 E(VDW )=39.237 E(ELEC)=56.485 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4726.204 E(kin)=5877.107 temperature=400.500 | | Etotal =-10603.310 grad(E)=31.521 E(BOND)=1980.103 E(ANGL)=1666.296 | | E(DIHE)=2259.680 E(IMPR)=324.493 E(VDW )=508.373 E(ELEC)=-17390.781 | | E(HARM)=0.000 E(CDIH)=21.625 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4772.771 E(kin)=5875.826 temperature=400.413 | | Etotal =-10648.597 grad(E)=31.501 E(BOND)=1977.360 E(ANGL)=1663.135 | | E(DIHE)=2284.245 E(IMPR)=329.528 E(VDW )=523.655 E(ELEC)=-17469.462 | | E(HARM)=0.000 E(CDIH)=18.940 E(NCS )=0.000 E(NOE )=24.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.297 E(kin)=50.445 temperature=3.438 | | Etotal =52.487 grad(E)=0.203 E(BOND)=33.345 E(ANGL)=28.426 | | E(DIHE)=10.052 E(IMPR)=8.857 E(VDW )=22.697 E(ELEC)=75.319 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=2.881 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4654.649 E(kin)=5898.515 temperature=401.959 | | Etotal =-10553.165 grad(E)=31.684 E(BOND)=1993.917 E(ANGL)=1680.301 | | E(DIHE)=2278.907 E(IMPR)=355.856 E(VDW )=491.443 E(ELEC)=-17397.420 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=26.431 | | 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)=149.242 E(kin)=58.623 temperature=3.995 | | Etotal =125.288 grad(E)=0.357 E(BOND)=42.856 E(ANGL)=34.624 | | E(DIHE)=10.946 E(IMPR)=33.034 E(VDW )=45.442 E(ELEC)=98.091 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4747.858 E(kin)=5922.915 temperature=403.622 | | Etotal =-10670.773 grad(E)=31.399 E(BOND)=2000.390 E(ANGL)=1621.129 | | E(DIHE)=2287.371 E(IMPR)=321.512 E(VDW )=587.819 E(ELEC)=-17534.954 | | E(HARM)=0.000 E(CDIH)=23.039 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4737.271 E(kin)=5873.424 temperature=400.249 | | Etotal =-10610.695 grad(E)=31.524 E(BOND)=1982.091 E(ANGL)=1671.776 | | E(DIHE)=2267.699 E(IMPR)=344.104 E(VDW )=594.195 E(ELEC)=-17506.967 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=23.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.711 E(kin)=31.054 temperature=2.116 | | Etotal =31.169 grad(E)=0.156 E(BOND)=41.990 E(ANGL)=27.693 | | E(DIHE)=8.567 E(IMPR)=14.240 E(VDW )=32.798 E(ELEC)=42.679 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4682.190 E(kin)=5890.152 temperature=401.389 | | Etotal =-10572.341 grad(E)=31.631 E(BOND)=1989.975 E(ANGL)=1677.459 | | E(DIHE)=2275.171 E(IMPR)=351.939 E(VDW )=525.693 E(ELEC)=-17433.936 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.027 E(kin)=52.464 temperature=3.575 | | Etotal =107.350 grad(E)=0.315 E(BOND)=42.933 E(ANGL)=32.726 | | E(DIHE)=11.500 E(IMPR)=28.736 E(VDW )=63.886 E(ELEC)=98.430 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4753.060 E(kin)=5831.100 temperature=397.365 | | Etotal =-10584.159 grad(E)=31.609 E(BOND)=2031.245 E(ANGL)=1630.269 | | E(DIHE)=2267.157 E(IMPR)=348.130 E(VDW )=548.056 E(ELEC)=-17455.567 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=32.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4759.754 E(kin)=5868.454 temperature=399.911 | | Etotal =-10628.208 grad(E)=31.483 E(BOND)=1979.623 E(ANGL)=1676.674 | | E(DIHE)=2276.376 E(IMPR)=347.225 E(VDW )=549.401 E(ELEC)=-17498.630 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=25.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.812 E(kin)=31.153 temperature=2.123 | | Etotal =30.024 grad(E)=0.124 E(BOND)=31.429 E(ANGL)=29.231 | | E(DIHE)=13.726 E(IMPR)=7.931 E(VDW )=18.903 E(ELEC)=44.174 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4701.581 E(kin)=5884.727 temperature=401.020 | | Etotal =-10586.308 grad(E)=31.594 E(BOND)=1987.387 E(ANGL)=1677.263 | | E(DIHE)=2275.472 E(IMPR)=350.760 E(VDW )=531.620 E(ELEC)=-17450.109 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=25.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.954 E(kin)=48.941 temperature=3.335 | | Etotal =97.230 grad(E)=0.287 E(BOND)=40.613 E(ANGL)=31.890 | | E(DIHE)=12.107 E(IMPR)=25.283 E(VDW )=57.060 E(ELEC)=92.406 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.03610 0.04181 -0.00045 ang. mom. [amu A/ps] : -82424.66784 98811.83463 276814.60238 kin. ener. [Kcal/mol] : 0.89763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4925.533 E(kin)=5509.351 temperature=375.439 | | Etotal =-10434.883 grad(E)=31.445 E(BOND)=1995.556 E(ANGL)=1675.982 | | E(DIHE)=2267.157 E(IMPR)=487.383 E(VDW )=548.056 E(ELEC)=-17455.567 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=32.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5449.997 E(kin)=5554.407 temperature=378.510 | | Etotal =-11004.404 grad(E)=29.955 E(BOND)=1918.741 E(ANGL)=1561.363 | | E(DIHE)=2287.394 E(IMPR)=316.528 E(VDW )=431.559 E(ELEC)=-17567.228 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=32.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5243.147 E(kin)=5567.497 temperature=379.402 | | Etotal =-10810.644 grad(E)=30.507 E(BOND)=1898.529 E(ANGL)=1601.805 | | E(DIHE)=2269.460 E(IMPR)=374.582 E(VDW )=508.462 E(ELEC)=-17505.084 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.429 E(kin)=48.998 temperature=3.339 | | Etotal =132.087 grad(E)=0.402 E(BOND)=42.747 E(ANGL)=29.166 | | E(DIHE)=8.007 E(IMPR)=32.720 E(VDW )=45.321 E(ELEC)=51.263 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5468.120 E(kin)=5512.451 temperature=375.651 | | Etotal =-10980.571 grad(E)=29.972 E(BOND)=1907.683 E(ANGL)=1556.848 | | E(DIHE)=2282.237 E(IMPR)=343.688 E(VDW )=519.995 E(ELEC)=-17629.337 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=20.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5473.314 E(kin)=5503.303 temperature=375.027 | | Etotal =-10976.617 grad(E)=30.217 E(BOND)=1867.471 E(ANGL)=1553.082 | | E(DIHE)=2289.133 E(IMPR)=341.580 E(VDW )=506.191 E(ELEC)=-17577.371 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=27.365 | | 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)=10.936 E(kin)=30.157 temperature=2.055 | | Etotal =30.570 grad(E)=0.218 E(BOND)=39.966 E(ANGL)=24.294 | | E(DIHE)=5.478 E(IMPR)=13.058 E(VDW )=20.206 E(ELEC)=38.353 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=5.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5358.230 E(kin)=5535.400 temperature=377.214 | | Etotal =-10893.631 grad(E)=30.362 E(BOND)=1883.000 E(ANGL)=1577.444 | | E(DIHE)=2279.296 E(IMPR)=358.081 E(VDW )=507.326 E(ELEC)=-17541.227 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=27.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.903 E(kin)=51.820 temperature=3.531 | | Etotal =126.797 grad(E)=0.354 E(BOND)=44.198 E(ANGL)=36.248 | | E(DIHE)=11.993 E(IMPR)=29.880 E(VDW )=35.106 E(ELEC)=57.929 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5449.087 E(kin)=5477.132 temperature=373.244 | | Etotal =-10926.218 grad(E)=30.385 E(BOND)=1900.146 E(ANGL)=1589.749 | | E(DIHE)=2277.662 E(IMPR)=338.118 E(VDW )=483.203 E(ELEC)=-17549.947 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=18.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5500.250 E(kin)=5500.743 temperature=374.853 | | Etotal =-11000.993 grad(E)=30.215 E(BOND)=1871.143 E(ANGL)=1563.591 | | E(DIHE)=2283.267 E(IMPR)=338.614 E(VDW )=469.773 E(ELEC)=-17565.728 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=24.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.273 E(kin)=34.301 temperature=2.337 | | Etotal =42.042 grad(E)=0.189 E(BOND)=36.771 E(ANGL)=25.930 | | E(DIHE)=7.504 E(IMPR)=12.111 E(VDW )=28.688 E(ELEC)=52.952 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5405.570 E(kin)=5523.848 temperature=376.427 | | Etotal =-10929.418 grad(E)=30.313 E(BOND)=1879.048 E(ANGL)=1572.826 | | E(DIHE)=2280.620 E(IMPR)=351.592 E(VDW )=494.809 E(ELEC)=-17549.394 | | E(HARM)=0.000 E(CDIH)=14.699 E(NCS )=0.000 E(NOE )=26.383 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.227 E(kin)=49.491 temperature=3.373 | | Etotal =117.767 grad(E)=0.317 E(BOND)=42.240 E(ANGL)=33.804 | | E(DIHE)=10.870 E(IMPR)=26.987 E(VDW )=37.541 E(ELEC)=57.491 | | E(HARM)=0.000 E(CDIH)=3.085 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 | ------------------------------------------------------------------------------- NBONDS: found 642571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5523.277 E(kin)=5501.861 temperature=374.929 | | Etotal =-11025.138 grad(E)=30.251 E(BOND)=1893.937 E(ANGL)=1523.848 | | E(DIHE)=2273.688 E(IMPR)=334.940 E(VDW )=503.802 E(ELEC)=-17595.568 | | E(HARM)=0.000 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=25.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5507.099 E(kin)=5513.009 temperature=375.689 | | Etotal =-11020.108 grad(E)=30.222 E(BOND)=1864.539 E(ANGL)=1580.301 | | E(DIHE)=2276.564 E(IMPR)=344.457 E(VDW )=449.155 E(ELEC)=-17577.849 | | E(HARM)=0.000 E(CDIH)=14.842 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.024 E(kin)=39.563 temperature=2.696 | | Etotal =56.360 grad(E)=0.213 E(BOND)=41.113 E(ANGL)=32.205 | | E(DIHE)=4.835 E(IMPR)=11.235 E(VDW )=37.389 E(ELEC)=41.589 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5430.952 E(kin)=5521.138 temperature=376.243 | | Etotal =-10952.090 grad(E)=30.290 E(BOND)=1875.421 E(ANGL)=1574.695 | | E(DIHE)=2279.606 E(IMPR)=349.808 E(VDW )=483.395 E(ELEC)=-17556.508 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=26.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.469 E(kin)=47.438 temperature=3.233 | | Etotal =112.863 grad(E)=0.297 E(BOND)=42.429 E(ANGL)=33.568 | | E(DIHE)=9.877 E(IMPR)=24.235 E(VDW )=42.394 E(ELEC)=55.346 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=4.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.02493 -0.03476 0.00003 ang. mom. [amu A/ps] :-122347.65572 -33859.58574-119458.27004 kin. ener. [Kcal/mol] : 0.53813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5677.396 E(kin)=5199.364 temperature=354.315 | | Etotal =-10876.760 grad(E)=30.219 E(BOND)=1861.088 E(ANGL)=1571.098 | | E(DIHE)=2273.688 E(IMPR)=468.917 E(VDW )=503.802 E(ELEC)=-17595.568 | | E(HARM)=0.000 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=25.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6173.753 E(kin)=5203.913 temperature=354.625 | | Etotal =-11377.666 grad(E)=28.653 E(BOND)=1744.985 E(ANGL)=1451.645 | | E(DIHE)=2281.586 E(IMPR)=323.682 E(VDW )=485.287 E(ELEC)=-17696.194 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=20.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6008.176 E(kin)=5196.654 temperature=354.130 | | Etotal =-11204.829 grad(E)=29.242 E(BOND)=1795.035 E(ANGL)=1499.389 | | E(DIHE)=2277.906 E(IMPR)=361.593 E(VDW )=464.524 E(ELEC)=-17646.315 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=27.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.924 E(kin)=48.452 temperature=3.302 | | Etotal =115.107 grad(E)=0.407 E(BOND)=43.431 E(ANGL)=41.833 | | E(DIHE)=5.021 E(IMPR)=32.158 E(VDW )=27.461 E(ELEC)=52.936 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=3.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6194.468 E(kin)=5094.492 temperature=347.168 | | Etotal =-11288.960 grad(E)=28.715 E(BOND)=1796.653 E(ANGL)=1470.944 | | E(DIHE)=2280.132 E(IMPR)=365.433 E(VDW )=540.249 E(ELEC)=-17773.028 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=22.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.842 E(kin)=5135.132 temperature=349.938 | | Etotal =-11323.975 grad(E)=28.963 E(BOND)=1775.996 E(ANGL)=1475.905 | | E(DIHE)=2279.283 E(IMPR)=340.059 E(VDW )=540.128 E(ELEC)=-17779.335 | | E(HARM)=0.000 E(CDIH)=16.085 E(NCS )=0.000 E(NOE )=27.905 | | 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)=12.181 E(kin)=33.265 temperature=2.267 | | Etotal =32.888 grad(E)=0.200 E(BOND)=35.625 E(ANGL)=26.870 | | E(DIHE)=3.202 E(IMPR)=13.213 E(VDW )=25.201 E(ELEC)=44.871 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=6.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6098.509 E(kin)=5165.893 temperature=352.034 | | Etotal =-11264.402 grad(E)=29.103 E(BOND)=1785.516 E(ANGL)=1487.647 | | E(DIHE)=2278.594 E(IMPR)=350.826 E(VDW )=502.326 E(ELEC)=-17712.825 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=27.892 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.823 E(kin)=51.704 temperature=3.523 | | Etotal =103.511 grad(E)=0.350 E(BOND)=40.845 E(ANGL)=37.065 | | E(DIHE)=4.267 E(IMPR)=26.838 E(VDW )=46.082 E(ELEC)=82.652 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=4.929 | | 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 646107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6248.459 E(kin)=5196.768 temperature=354.138 | | Etotal =-11445.226 grad(E)=28.513 E(BOND)=1774.160 E(ANGL)=1467.347 | | E(DIHE)=2277.537 E(IMPR)=315.525 E(VDW )=575.019 E(ELEC)=-17892.432 | | E(HARM)=0.000 E(CDIH)=11.188 E(NCS )=0.000 E(NOE )=26.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.400 E(kin)=5145.252 temperature=350.627 | | Etotal =-11366.652 grad(E)=28.899 E(BOND)=1773.167 E(ANGL)=1465.486 | | E(DIHE)=2276.369 E(IMPR)=346.072 E(VDW )=536.896 E(ELEC)=-17803.766 | | E(HARM)=0.000 E(CDIH)=13.605 E(NCS )=0.000 E(NOE )=25.519 | | 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)=29.813 E(kin)=27.941 temperature=1.904 | | Etotal =38.658 grad(E)=0.208 E(BOND)=33.728 E(ANGL)=34.977 | | E(DIHE)=8.073 E(IMPR)=12.926 E(VDW )=13.354 E(ELEC)=41.351 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6139.473 E(kin)=5159.013 temperature=351.565 | | Etotal =-11298.485 grad(E)=29.035 E(BOND)=1781.399 E(ANGL)=1480.260 | | E(DIHE)=2277.853 E(IMPR)=349.242 E(VDW )=513.849 E(ELEC)=-17743.139 | | E(HARM)=0.000 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=27.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.297 E(kin)=46.229 temperature=3.150 | | Etotal =99.822 grad(E)=0.324 E(BOND)=39.055 E(ANGL)=37.853 | | E(DIHE)=5.913 E(IMPR)=23.257 E(VDW )=41.722 E(ELEC)=83.439 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=4.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6273.802 E(kin)=5175.393 temperature=352.681 | | Etotal =-11449.195 grad(E)=28.725 E(BOND)=1773.352 E(ANGL)=1448.052 | | E(DIHE)=2271.375 E(IMPR)=331.954 E(VDW )=602.945 E(ELEC)=-17915.442 | | E(HARM)=0.000 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=26.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6268.990 E(kin)=5138.994 temperature=350.201 | | Etotal =-11407.984 grad(E)=28.831 E(BOND)=1763.986 E(ANGL)=1460.689 | | E(DIHE)=2284.734 E(IMPR)=321.401 E(VDW )=584.686 E(ELEC)=-17866.137 | | E(HARM)=0.000 E(CDIH)=13.223 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.055 E(kin)=31.079 temperature=2.118 | | Etotal =32.717 grad(E)=0.232 E(BOND)=33.189 E(ANGL)=25.077 | | E(DIHE)=12.084 E(IMPR)=6.071 E(VDW )=18.476 E(ELEC)=36.244 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6171.852 E(kin)=5154.008 temperature=351.224 | | Etotal =-11325.860 grad(E)=28.984 E(BOND)=1777.046 E(ANGL)=1475.367 | | E(DIHE)=2279.573 E(IMPR)=342.282 E(VDW )=531.559 E(ELEC)=-17773.888 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=27.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.147 E(kin)=43.812 temperature=2.986 | | Etotal =99.945 grad(E)=0.317 E(BOND)=38.421 E(ANGL)=36.106 | | E(DIHE)=8.462 E(IMPR)=23.669 E(VDW )=48.288 E(ELEC)=91.578 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=4.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.01202 0.06380 -0.01414 ang. mom. [amu A/ps] : 176933.81655 76374.05681 83476.18312 kin. ener. [Kcal/mol] : 1.29877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6608.223 E(kin)=4694.547 temperature=319.914 | | Etotal =-11302.770 grad(E)=28.835 E(BOND)=1742.319 E(ANGL)=1492.729 | | E(DIHE)=2271.375 E(IMPR)=464.735 E(VDW )=602.945 E(ELEC)=-17915.442 | | E(HARM)=0.000 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=26.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6979.600 E(kin)=4808.329 temperature=327.668 | | Etotal =-11787.929 grad(E)=27.974 E(BOND)=1747.200 E(ANGL)=1348.738 | | E(DIHE)=2279.533 E(IMPR)=326.706 E(VDW )=575.759 E(ELEC)=-18098.148 | | E(HARM)=0.000 E(CDIH)=10.850 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6807.440 E(kin)=4816.668 temperature=328.236 | | Etotal =-11624.107 grad(E)=28.305 E(BOND)=1721.212 E(ANGL)=1404.265 | | E(DIHE)=2280.137 E(IMPR)=333.747 E(VDW )=575.440 E(ELEC)=-17981.711 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=29.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.418 E(kin)=29.787 temperature=2.030 | | Etotal =109.957 grad(E)=0.237 E(BOND)=28.162 E(ANGL)=33.400 | | E(DIHE)=4.490 E(IMPR)=25.851 E(VDW )=22.701 E(ELEC)=57.104 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7209.483 E(kin)=4832.085 temperature=329.286 | | Etotal =-12041.568 grad(E)=27.557 E(BOND)=1652.784 E(ANGL)=1349.460 | | E(DIHE)=2255.831 E(IMPR)=302.517 E(VDW )=690.514 E(ELEC)=-18327.927 | | E(HARM)=0.000 E(CDIH)=11.435 E(NCS )=0.000 E(NOE )=23.818 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7128.282 E(kin)=4797.780 temperature=326.949 | | Etotal =-11926.063 grad(E)=27.896 E(BOND)=1682.267 E(ANGL)=1336.302 | | E(DIHE)=2269.770 E(IMPR)=325.192 E(VDW )=664.931 E(ELEC)=-18245.068 | | E(HARM)=0.000 E(CDIH)=12.479 E(NCS )=0.000 E(NOE )=28.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.965 E(kin)=30.793 temperature=2.098 | | Etotal =67.668 grad(E)=0.165 E(BOND)=25.246 E(ANGL)=25.209 | | E(DIHE)=8.553 E(IMPR)=13.031 E(VDW )=54.851 E(ELEC)=90.493 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6967.861 E(kin)=4807.224 temperature=327.592 | | Etotal =-11775.085 grad(E)=28.100 E(BOND)=1701.739 E(ANGL)=1370.283 | | E(DIHE)=2274.954 E(IMPR)=329.470 E(VDW )=620.185 E(ELEC)=-18113.389 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=28.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.940 E(kin)=31.732 temperature=2.162 | | Etotal =176.434 grad(E)=0.289 E(BOND)=33.082 E(ANGL)=45.059 | | E(DIHE)=8.575 E(IMPR)=20.913 E(VDW )=61.352 E(ELEC)=151.869 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7217.186 E(kin)=4758.909 temperature=324.300 | | Etotal =-11976.095 grad(E)=28.173 E(BOND)=1708.201 E(ANGL)=1317.608 | | E(DIHE)=2293.419 E(IMPR)=321.340 E(VDW )=598.812 E(ELEC)=-18240.727 | | E(HARM)=0.000 E(CDIH)=8.933 E(NCS )=0.000 E(NOE )=16.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7217.521 E(kin)=4769.740 temperature=325.038 | | Etotal =-11987.261 grad(E)=27.790 E(BOND)=1680.381 E(ANGL)=1336.083 | | E(DIHE)=2279.103 E(IMPR)=310.630 E(VDW )=681.323 E(ELEC)=-18311.991 | | E(HARM)=0.000 E(CDIH)=12.461 E(NCS )=0.000 E(NOE )=24.750 | | 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)=22.215 E(kin)=34.517 temperature=2.352 | | Etotal =39.701 grad(E)=0.288 E(BOND)=20.692 E(ANGL)=28.374 | | E(DIHE)=8.020 E(IMPR)=10.239 E(VDW )=31.153 E(ELEC)=43.287 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7051.081 E(kin)=4794.729 temperature=326.741 | | Etotal =-11845.810 grad(E)=27.997 E(BOND)=1694.620 E(ANGL)=1358.883 | | E(DIHE)=2276.337 E(IMPR)=323.190 E(VDW )=640.564 E(ELEC)=-18179.590 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=27.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.813 E(kin)=37.157 temperature=2.532 | | Etotal =176.868 grad(E)=0.324 E(BOND)=31.204 E(ANGL)=43.380 | | E(DIHE)=8.619 E(IMPR)=20.134 E(VDW )=60.527 E(ELEC)=157.372 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=4.123 | | 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 651758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7218.281 E(kin)=4793.756 temperature=326.674 | | Etotal =-12012.037 grad(E)=27.825 E(BOND)=1706.051 E(ANGL)=1344.793 | | E(DIHE)=2283.638 E(IMPR)=290.119 E(VDW )=603.949 E(ELEC)=-18280.793 | | E(HARM)=0.000 E(CDIH)=15.137 E(NCS )=0.000 E(NOE )=25.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7226.268 E(kin)=4769.798 temperature=325.042 | | Etotal =-11996.066 grad(E)=27.766 E(BOND)=1683.650 E(ANGL)=1344.040 | | E(DIHE)=2281.478 E(IMPR)=302.445 E(VDW )=619.045 E(ELEC)=-18262.973 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=24.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.539 E(kin)=25.715 temperature=1.752 | | Etotal =29.768 grad(E)=0.265 E(BOND)=34.692 E(ANGL)=22.303 | | E(DIHE)=6.867 E(IMPR)=9.337 E(VDW )=21.744 E(ELEC)=32.227 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=4.371 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7094.878 E(kin)=4788.496 temperature=326.316 | | Etotal =-11883.374 grad(E)=27.939 E(BOND)=1691.877 E(ANGL)=1355.172 | | E(DIHE)=2277.622 E(IMPR)=318.003 E(VDW )=635.185 E(ELEC)=-18200.436 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=26.589 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.336 E(kin)=36.295 temperature=2.473 | | Etotal =167.082 grad(E)=0.326 E(BOND)=32.461 E(ANGL)=39.712 | | E(DIHE)=8.512 E(IMPR)=20.162 E(VDW )=54.339 E(ELEC)=141.907 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.02770 0.01307 0.01741 ang. mom. [amu A/ps] : 88379.83511-169312.75775 69174.61749 kin. ener. [Kcal/mol] : 0.36505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7537.669 E(kin)=4344.161 temperature=296.036 | | Etotal =-11881.830 grad(E)=27.988 E(BOND)=1678.943 E(ANGL)=1389.017 | | E(DIHE)=2283.638 E(IMPR)=403.210 E(VDW )=603.949 E(ELEC)=-18280.793 | | E(HARM)=0.000 E(CDIH)=15.137 E(NCS )=0.000 E(NOE )=25.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7885.689 E(kin)=4390.673 temperature=299.206 | | Etotal =-12276.363 grad(E)=27.118 E(BOND)=1697.175 E(ANGL)=1199.906 | | E(DIHE)=2298.751 E(IMPR)=289.867 E(VDW )=610.016 E(ELEC)=-18402.668 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=25.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7739.997 E(kin)=4445.528 temperature=302.944 | | Etotal =-12185.524 grad(E)=27.193 E(BOND)=1626.871 E(ANGL)=1291.130 | | E(DIHE)=2276.666 E(IMPR)=306.189 E(VDW )=567.311 E(ELEC)=-18294.548 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=29.909 | | 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)=107.739 E(kin)=29.466 temperature=2.008 | | Etotal =95.746 grad(E)=0.258 E(BOND)=37.661 E(ANGL)=40.709 | | E(DIHE)=9.848 E(IMPR)=20.030 E(VDW )=19.685 E(ELEC)=45.554 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=5.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8008.714 E(kin)=4394.006 temperature=299.433 | | Etotal =-12402.720 grad(E)=26.673 E(BOND)=1651.601 E(ANGL)=1228.439 | | E(DIHE)=2279.120 E(IMPR)=255.810 E(VDW )=708.808 E(ELEC)=-18567.723 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=28.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7951.318 E(kin)=4417.202 temperature=301.014 | | Etotal =-12368.521 grad(E)=26.849 E(BOND)=1601.952 E(ANGL)=1260.615 | | E(DIHE)=2276.384 E(IMPR)=283.313 E(VDW )=692.686 E(ELEC)=-18524.473 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=28.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.743 E(kin)=28.998 temperature=1.976 | | Etotal =57.855 grad(E)=0.199 E(BOND)=33.940 E(ANGL)=22.125 | | E(DIHE)=5.003 E(IMPR)=12.824 E(VDW )=22.978 E(ELEC)=60.575 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=2.984 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7845.658 E(kin)=4431.365 temperature=301.979 | | Etotal =-12277.023 grad(E)=27.021 E(BOND)=1614.412 E(ANGL)=1275.872 | | E(DIHE)=2276.525 E(IMPR)=294.751 E(VDW )=629.999 E(ELEC)=-18409.511 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=29.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.691 E(kin)=32.483 temperature=2.214 | | Etotal =120.951 grad(E)=0.288 E(BOND)=37.952 E(ANGL)=36.141 | | E(DIHE)=7.812 E(IMPR)=20.339 E(VDW )=66.238 E(ELEC)=126.841 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=4.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8011.497 E(kin)=4419.480 temperature=301.169 | | Etotal =-12430.977 grad(E)=26.653 E(BOND)=1623.789 E(ANGL)=1250.665 | | E(DIHE)=2282.257 E(IMPR)=276.948 E(VDW )=673.505 E(ELEC)=-18579.811 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=28.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7984.952 E(kin)=4403.536 temperature=300.083 | | Etotal =-12388.488 grad(E)=26.817 E(BOND)=1597.455 E(ANGL)=1261.402 | | E(DIHE)=2280.829 E(IMPR)=282.129 E(VDW )=731.867 E(ELEC)=-18584.682 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=30.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.066 E(kin)=26.133 temperature=1.781 | | Etotal =30.563 grad(E)=0.177 E(BOND)=26.802 E(ANGL)=19.157 | | E(DIHE)=6.274 E(IMPR)=11.880 E(VDW )=23.178 E(ELEC)=28.806 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7892.089 E(kin)=4422.089 temperature=301.347 | | Etotal =-12314.178 grad(E)=26.953 E(BOND)=1608.759 E(ANGL)=1271.049 | | E(DIHE)=2277.960 E(IMPR)=290.544 E(VDW )=663.955 E(ELEC)=-18467.901 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=29.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.165 E(kin)=33.214 temperature=2.263 | | Etotal =113.248 grad(E)=0.274 E(BOND)=35.547 E(ANGL)=32.243 | | E(DIHE)=7.611 E(IMPR)=18.927 E(VDW )=73.553 E(ELEC)=133.496 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=4.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8046.416 E(kin)=4447.460 temperature=303.076 | | Etotal =-12493.875 grad(E)=26.460 E(BOND)=1595.470 E(ANGL)=1260.652 | | E(DIHE)=2269.753 E(IMPR)=268.459 E(VDW )=831.871 E(ELEC)=-18759.759 | | E(HARM)=0.000 E(CDIH)=15.520 E(NCS )=0.000 E(NOE )=24.158 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8047.680 E(kin)=4406.788 temperature=300.304 | | Etotal =-12454.468 grad(E)=26.729 E(BOND)=1599.373 E(ANGL)=1252.040 | | E(DIHE)=2272.760 E(IMPR)=277.252 E(VDW )=754.833 E(ELEC)=-18653.925 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=32.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.693 E(kin)=26.299 temperature=1.792 | | Etotal =28.419 grad(E)=0.196 E(BOND)=29.870 E(ANGL)=19.623 | | E(DIHE)=5.378 E(IMPR)=10.859 E(VDW )=45.304 E(ELEC)=54.563 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=4.418 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7930.987 E(kin)=4418.264 temperature=301.086 | | Etotal =-12349.250 grad(E)=26.897 E(BOND)=1606.413 E(ANGL)=1266.297 | | E(DIHE)=2276.660 E(IMPR)=287.221 E(VDW )=686.674 E(ELEC)=-18514.407 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=30.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.917 E(kin)=32.314 temperature=2.202 | | Etotal =116.237 grad(E)=0.274 E(BOND)=34.457 E(ANGL)=30.720 | | E(DIHE)=7.466 E(IMPR)=18.201 E(VDW )=78.225 E(ELEC)=143.523 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.596 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.03826 0.00146 -0.07325 ang. mom. [amu A/ps] :-183006.65779 131663.41570 246247.77097 kin. ener. [Kcal/mol] : 2.00945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8339.089 E(kin)=4050.821 temperature=276.047 | | Etotal =-12389.911 grad(E)=26.710 E(BOND)=1571.451 E(ANGL)=1303.930 | | E(DIHE)=2269.753 E(IMPR)=353.164 E(VDW )=831.871 E(ELEC)=-18759.759 | | E(HARM)=0.000 E(CDIH)=15.520 E(NCS )=0.000 E(NOE )=24.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8669.762 E(kin)=4056.254 temperature=276.417 | | Etotal =-12726.016 grad(E)=26.020 E(BOND)=1553.815 E(ANGL)=1201.641 | | E(DIHE)=2260.706 E(IMPR)=291.646 E(VDW )=709.202 E(ELEC)=-18783.092 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=27.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8567.887 E(kin)=4075.894 temperature=277.755 | | Etotal =-12643.781 grad(E)=26.190 E(BOND)=1545.567 E(ANGL)=1194.965 | | E(DIHE)=2264.610 E(IMPR)=288.457 E(VDW )=757.776 E(ELEC)=-18741.450 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=35.764 | | 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)=103.134 E(kin)=35.603 temperature=2.426 | | Etotal =79.348 grad(E)=0.209 E(BOND)=25.703 E(ANGL)=29.599 | | E(DIHE)=4.607 E(IMPR)=20.885 E(VDW )=38.561 E(ELEC)=28.009 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=6.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8835.094 E(kin)=4033.004 temperature=274.832 | | Etotal =-12868.098 grad(E)=26.018 E(BOND)=1543.530 E(ANGL)=1201.223 | | E(DIHE)=2276.725 E(IMPR)=248.739 E(VDW )=894.738 E(ELEC)=-19075.050 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=29.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8741.970 E(kin)=4055.899 temperature=276.393 | | Etotal =-12797.869 grad(E)=25.928 E(BOND)=1527.200 E(ANGL)=1174.141 | | E(DIHE)=2266.330 E(IMPR)=265.785 E(VDW )=823.374 E(ELEC)=-18896.603 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.047 E(kin)=20.406 temperature=1.391 | | Etotal =48.116 grad(E)=0.113 E(BOND)=22.818 E(ANGL)=17.017 | | E(DIHE)=6.639 E(IMPR)=15.001 E(VDW )=65.559 E(ELEC)=103.547 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8654.929 E(kin)=4065.896 temperature=277.074 | | Etotal =-12720.825 grad(E)=26.059 E(BOND)=1536.384 E(ANGL)=1184.553 | | E(DIHE)=2265.470 E(IMPR)=277.121 E(VDW )=790.575 E(ELEC)=-18819.027 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=32.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.863 E(kin)=30.691 temperature=2.091 | | Etotal =101.200 grad(E)=0.213 E(BOND)=25.980 E(ANGL)=26.292 | | E(DIHE)=5.779 E(IMPR)=21.427 E(VDW )=62.994 E(ELEC)=108.496 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8905.268 E(kin)=4034.504 temperature=274.935 | | Etotal =-12939.772 grad(E)=25.799 E(BOND)=1501.128 E(ANGL)=1141.700 | | E(DIHE)=2268.088 E(IMPR)=262.404 E(VDW )=785.121 E(ELEC)=-18934.602 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=25.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8901.475 E(kin)=4043.746 temperature=275.564 | | Etotal =-12945.221 grad(E)=25.682 E(BOND)=1524.075 E(ANGL)=1160.092 | | E(DIHE)=2268.011 E(IMPR)=258.062 E(VDW )=844.062 E(ELEC)=-19042.445 | | E(HARM)=0.000 E(CDIH)=11.559 E(NCS )=0.000 E(NOE )=31.365 | | 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)=50.610 E(kin)=33.730 temperature=2.299 | | Etotal =53.783 grad(E)=0.141 E(BOND)=24.998 E(ANGL)=20.093 | | E(DIHE)=5.986 E(IMPR)=9.990 E(VDW )=28.754 E(ELEC)=35.758 | | E(HARM)=0.000 E(CDIH)=2.290 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8737.111 E(kin)=4058.513 temperature=276.571 | | Etotal =-12795.624 grad(E)=25.933 E(BOND)=1532.281 E(ANGL)=1176.399 | | E(DIHE)=2266.317 E(IMPR)=270.768 E(VDW )=808.404 E(ELEC)=-18893.499 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=32.307 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.187 E(kin)=33.410 temperature=2.277 | | Etotal =137.773 grad(E)=0.262 E(BOND)=26.305 E(ANGL)=26.988 | | E(DIHE)=5.970 E(IMPR)=20.496 E(VDW )=59.639 E(ELEC)=139.163 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=5.313 | | 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 659211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8842.016 E(kin)=4035.522 temperature=275.004 | | Etotal =-12877.538 grad(E)=25.678 E(BOND)=1499.512 E(ANGL)=1168.055 | | E(DIHE)=2261.973 E(IMPR)=278.909 E(VDW )=666.484 E(ELEC)=-18795.101 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8865.595 E(kin)=4027.534 temperature=274.460 | | Etotal =-12893.129 grad(E)=25.700 E(BOND)=1507.907 E(ANGL)=1167.044 | | E(DIHE)=2261.412 E(IMPR)=264.558 E(VDW )=720.025 E(ELEC)=-18855.443 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=29.858 | | 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)=26.988 E(kin)=18.620 temperature=1.269 | | Etotal =29.477 grad(E)=0.138 E(BOND)=19.756 E(ANGL)=27.364 | | E(DIHE)=5.521 E(IMPR)=12.606 E(VDW )=38.861 E(ELEC)=45.216 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8769.232 E(kin)=4050.768 temperature=276.043 | | Etotal =-12820.000 grad(E)=25.875 E(BOND)=1526.187 E(ANGL)=1174.060 | | E(DIHE)=2265.090 E(IMPR)=269.215 E(VDW )=786.309 E(ELEC)=-18883.985 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=31.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.489 E(kin)=33.223 temperature=2.264 | | Etotal =127.420 grad(E)=0.258 E(BOND)=26.980 E(ANGL)=27.384 | | E(DIHE)=6.234 E(IMPR)=19.026 E(VDW )=67.154 E(ELEC)=123.723 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.00922 -0.04697 0.01385 ang. mom. [amu A/ps] : 103156.08257 -83142.12533-217913.14259 kin. ener. [Kcal/mol] : 0.73025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9046.449 E(kin)=3732.221 temperature=254.335 | | Etotal =-12778.670 grad(E)=26.098 E(BOND)=1474.179 E(ANGL)=1208.184 | | E(DIHE)=2261.973 E(IMPR)=362.980 E(VDW )=666.484 E(ELEC)=-18795.101 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9586.961 E(kin)=3683.701 temperature=251.029 | | Etotal =-13270.662 grad(E)=24.990 E(BOND)=1430.361 E(ANGL)=1105.567 | | E(DIHE)=2275.770 E(IMPR)=274.046 E(VDW )=769.691 E(ELEC)=-19160.223 | | E(HARM)=0.000 E(CDIH)=12.642 E(NCS )=0.000 E(NOE )=21.483 | | 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)=-9385.631 E(kin)=3733.883 temperature=254.449 | | Etotal =-13119.514 grad(E)=25.098 E(BOND)=1442.455 E(ANGL)=1111.448 | | E(DIHE)=2275.362 E(IMPR)=279.750 E(VDW )=711.408 E(ELEC)=-18979.873 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=28.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.802 E(kin)=33.626 temperature=2.291 | | Etotal =127.615 grad(E)=0.295 E(BOND)=21.053 E(ANGL)=32.809 | | E(DIHE)=4.372 E(IMPR)=13.495 E(VDW )=24.401 E(ELEC)=100.749 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=2.917 | | 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 660712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9639.050 E(kin)=3704.555 temperature=252.450 | | Etotal =-13343.606 grad(E)=24.826 E(BOND)=1457.060 E(ANGL)=1121.458 | | E(DIHE)=2270.544 E(IMPR)=246.279 E(VDW )=928.907 E(ELEC)=-19409.809 | | E(HARM)=0.000 E(CDIH)=9.221 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)=-9636.386 E(kin)=3675.351 temperature=250.460 | | Etotal =-13311.737 grad(E)=24.692 E(BOND)=1431.285 E(ANGL)=1084.278 | | E(DIHE)=2279.354 E(IMPR)=256.694 E(VDW )=881.554 E(ELEC)=-19286.336 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=31.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.053 E(kin)=20.478 temperature=1.395 | | Etotal =17.543 grad(E)=0.125 E(BOND)=16.725 E(ANGL)=19.697 | | E(DIHE)=9.507 E(IMPR)=8.170 E(VDW )=41.671 E(ELEC)=57.139 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.611 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9511.009 E(kin)=3704.617 temperature=252.454 | | Etotal =-13215.625 grad(E)=24.895 E(BOND)=1436.870 E(ANGL)=1097.863 | | E(DIHE)=2277.358 E(IMPR)=268.222 E(VDW )=796.481 E(ELEC)=-19133.104 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=30.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.158 E(kin)=40.392 temperature=2.753 | | Etotal =132.417 grad(E)=0.304 E(BOND)=19.816 E(ANGL)=30.278 | | E(DIHE)=7.664 E(IMPR)=16.041 E(VDW )=91.670 E(ELEC)=173.746 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9724.420 E(kin)=3681.225 temperature=250.860 | | Etotal =-13405.645 grad(E)=24.405 E(BOND)=1420.057 E(ANGL)=1069.941 | | E(DIHE)=2262.662 E(IMPR)=245.351 E(VDW )=891.016 E(ELEC)=-19338.061 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=27.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9716.384 E(kin)=3677.809 temperature=250.627 | | Etotal =-13394.193 grad(E)=24.576 E(BOND)=1424.710 E(ANGL)=1070.025 | | E(DIHE)=2263.794 E(IMPR)=254.691 E(VDW )=935.103 E(ELEC)=-19384.964 | | E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.918 E(kin)=31.962 temperature=2.178 | | Etotal =37.524 grad(E)=0.214 E(BOND)=19.424 E(ANGL)=19.601 | | E(DIHE)=4.515 E(IMPR)=9.453 E(VDW )=14.213 E(ELEC)=27.455 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9579.467 E(kin)=3695.681 temperature=251.845 | | Etotal =-13275.148 grad(E)=24.789 E(BOND)=1432.817 E(ANGL)=1088.584 | | E(DIHE)=2272.837 E(IMPR)=263.712 E(VDW )=842.688 E(ELEC)=-19217.058 | | E(HARM)=0.000 E(CDIH)=11.726 E(NCS )=0.000 E(NOE )=29.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.477 E(kin)=39.849 temperature=2.716 | | Etotal =138.725 grad(E)=0.316 E(BOND)=20.504 E(ANGL)=30.190 | | E(DIHE)=9.319 E(IMPR)=15.557 E(VDW )=99.699 E(ELEC)=185.668 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9758.534 E(kin)=3680.230 temperature=250.792 | | Etotal =-13438.764 grad(E)=24.589 E(BOND)=1421.317 E(ANGL)=1086.719 | | E(DIHE)=2265.539 E(IMPR)=242.607 E(VDW )=921.522 E(ELEC)=-19420.254 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=27.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9721.671 E(kin)=3673.469 temperature=250.332 | | Etotal =-13395.140 grad(E)=24.586 E(BOND)=1417.947 E(ANGL)=1072.466 | | E(DIHE)=2262.391 E(IMPR)=253.218 E(VDW )=919.443 E(ELEC)=-19366.175 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=32.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.794 E(kin)=20.840 temperature=1.420 | | Etotal =28.083 grad(E)=0.143 E(BOND)=25.748 E(ANGL)=15.438 | | E(DIHE)=3.904 E(IMPR)=12.379 E(VDW )=23.846 E(ELEC)=47.360 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9615.018 E(kin)=3690.128 temperature=251.467 | | Etotal =-13305.146 grad(E)=24.738 E(BOND)=1429.099 E(ANGL)=1084.555 | | E(DIHE)=2270.226 E(IMPR)=261.089 E(VDW )=861.877 E(ELEC)=-19254.337 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=30.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.539 E(kin)=37.310 temperature=2.543 | | Etotal =131.645 grad(E)=0.296 E(BOND)=22.858 E(ANGL)=28.140 | | E(DIHE)=9.455 E(IMPR)=15.507 E(VDW )=93.283 E(ELEC)=174.884 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.188 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.02067 0.04042 0.02845 ang. mom. [amu A/ps] : 132191.52047 -21723.43613 -96492.28039 kin. ener. [Kcal/mol] : 0.84452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10026.640 E(kin)=3320.562 temperature=226.282 | | Etotal =-13347.203 grad(E)=25.295 E(BOND)=1398.503 E(ANGL)=1125.572 | | E(DIHE)=2265.539 E(IMPR)=318.130 E(VDW )=921.522 E(ELEC)=-19420.254 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=27.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10495.997 E(kin)=3344.932 temperature=227.943 | | Etotal =-13840.929 grad(E)=23.990 E(BOND)=1318.887 E(ANGL)=1000.512 | | E(DIHE)=2265.099 E(IMPR)=239.198 E(VDW )=928.693 E(ELEC)=-19629.099 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=27.093 | | 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)=-10307.258 E(kin)=3359.664 temperature=228.947 | | Etotal =-13666.922 grad(E)=24.292 E(BOND)=1365.502 E(ANGL)=1030.171 | | E(DIHE)=2262.387 E(IMPR)=248.804 E(VDW )=884.333 E(ELEC)=-19501.403 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=29.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.061 E(kin)=28.726 temperature=1.958 | | Etotal =128.620 grad(E)=0.303 E(BOND)=23.012 E(ANGL)=32.759 | | E(DIHE)=6.227 E(IMPR)=17.063 E(VDW )=25.802 E(ELEC)=74.770 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10543.724 E(kin)=3308.015 temperature=225.427 | | Etotal =-13851.739 grad(E)=24.031 E(BOND)=1350.197 E(ANGL)=982.288 | | E(DIHE)=2267.094 E(IMPR)=250.113 E(VDW )=921.556 E(ELEC)=-19667.263 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=32.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10546.886 E(kin)=3306.555 temperature=225.328 | | Etotal =-13853.441 grad(E)=23.832 E(BOND)=1345.717 E(ANGL)=992.540 | | E(DIHE)=2268.468 E(IMPR)=242.029 E(VDW )=927.037 E(ELEC)=-19672.823 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=33.333 | | 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)=15.185 E(kin)=21.315 temperature=1.453 | | Etotal =20.288 grad(E)=0.131 E(BOND)=25.347 E(ANGL)=18.472 | | E(DIHE)=4.441 E(IMPR)=6.630 E(VDW )=13.612 E(ELEC)=20.978 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10427.072 E(kin)=3333.109 temperature=227.137 | | Etotal =-13760.181 grad(E)=24.062 E(BOND)=1355.609 E(ANGL)=1011.355 | | E(DIHE)=2265.427 E(IMPR)=245.416 E(VDW )=905.685 E(ELEC)=-19587.113 | | E(HARM)=0.000 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=31.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.088 E(kin)=36.673 temperature=2.499 | | Etotal =131.052 grad(E)=0.328 E(BOND)=26.151 E(ANGL)=32.576 | | E(DIHE)=6.204 E(IMPR)=13.380 E(VDW )=29.689 E(ELEC)=101.792 | | E(HARM)=0.000 E(CDIH)=2.802 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 662568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10632.481 E(kin)=3342.923 temperature=227.806 | | Etotal =-13975.404 grad(E)=23.438 E(BOND)=1325.823 E(ANGL)=963.593 | | E(DIHE)=2262.775 E(IMPR)=249.169 E(VDW )=933.744 E(ELEC)=-19748.384 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=32.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10604.338 E(kin)=3313.029 temperature=225.769 | | Etotal =-13917.367 grad(E)=23.690 E(BOND)=1334.756 E(ANGL)=981.978 | | E(DIHE)=2273.096 E(IMPR)=246.087 E(VDW )=939.671 E(ELEC)=-19735.026 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=32.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.364 E(kin)=23.417 temperature=1.596 | | Etotal =31.152 grad(E)=0.180 E(BOND)=14.549 E(ANGL)=17.668 | | E(DIHE)=7.034 E(IMPR)=8.742 E(VDW )=13.183 E(ELEC)=35.452 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=2.212 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10486.161 E(kin)=3326.416 temperature=226.681 | | Etotal =-13812.577 grad(E)=23.938 E(BOND)=1348.658 E(ANGL)=1001.563 | | E(DIHE)=2267.984 E(IMPR)=245.640 E(VDW )=917.014 E(ELEC)=-19636.417 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=31.743 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.636 E(kin)=34.190 temperature=2.330 | | Etotal =131.392 grad(E)=0.337 E(BOND)=24.962 E(ANGL)=31.675 | | E(DIHE)=7.431 E(IMPR)=12.038 E(VDW )=30.037 E(ELEC)=110.401 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10660.639 E(kin)=3292.668 temperature=224.382 | | Etotal =-13953.307 grad(E)=23.506 E(BOND)=1337.810 E(ANGL)=978.377 | | E(DIHE)=2256.314 E(IMPR)=227.127 E(VDW )=1000.105 E(ELEC)=-19798.306 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10647.761 E(kin)=3303.869 temperature=225.145 | | Etotal =-13951.630 grad(E)=23.645 E(BOND)=1330.044 E(ANGL)=988.909 | | E(DIHE)=2258.419 E(IMPR)=243.218 E(VDW )=929.659 E(ELEC)=-19742.409 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=30.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.216 E(kin)=16.595 temperature=1.131 | | Etotal =18.530 grad(E)=0.190 E(BOND)=14.480 E(ANGL)=12.787 | | E(DIHE)=4.493 E(IMPR)=11.189 E(VDW )=37.935 E(ELEC)=39.355 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=4.322 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10526.561 E(kin)=3320.779 temperature=226.297 | | Etotal =-13847.340 grad(E)=23.865 E(BOND)=1344.005 E(ANGL)=998.399 | | E(DIHE)=2265.593 E(IMPR)=245.035 E(VDW )=920.175 E(ELEC)=-19662.915 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=31.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.169 E(kin)=32.263 temperature=2.199 | | Etotal =129.070 grad(E)=0.332 E(BOND)=24.181 E(ANGL)=28.695 | | E(DIHE)=7.976 E(IMPR)=11.878 E(VDW )=32.656 E(ELEC)=107.866 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.03766 -0.04415 -0.00897 ang. mom. [amu A/ps] : 77679.20098 150674.85488-151799.37806 kin. ener. [Kcal/mol] : 1.01416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10977.419 E(kin)=2943.186 temperature=200.566 | | Etotal =-13920.605 grad(E)=23.662 E(BOND)=1318.136 E(ANGL)=1014.652 | | E(DIHE)=2256.314 E(IMPR)=243.228 E(VDW )=1000.105 E(ELEC)=-19798.306 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=35.364 | | 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 665427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11384.517 E(kin)=2969.990 temperature=202.392 | | Etotal =-14354.507 grad(E)=22.393 E(BOND)=1300.036 E(ANGL)=888.020 | | E(DIHE)=2259.105 E(IMPR)=214.198 E(VDW )=940.098 E(ELEC)=-19994.359 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=30.371 | | 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)=-11205.199 E(kin)=2984.968 temperature=203.413 | | Etotal =-14190.167 grad(E)=22.942 E(BOND)=1290.400 E(ANGL)=937.652 | | E(DIHE)=2259.715 E(IMPR)=232.361 E(VDW )=931.836 E(ELEC)=-19881.534 | | E(HARM)=0.000 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=27.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.006 E(kin)=30.459 temperature=2.076 | | Etotal =111.149 grad(E)=0.282 E(BOND)=25.708 E(ANGL)=29.795 | | E(DIHE)=3.519 E(IMPR)=10.236 E(VDW )=23.463 E(ELEC)=57.760 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=3.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11458.530 E(kin)=2923.566 temperature=199.229 | | Etotal =-14382.096 grad(E)=22.443 E(BOND)=1285.035 E(ANGL)=911.237 | | E(DIHE)=2264.529 E(IMPR)=214.527 E(VDW )=992.269 E(ELEC)=-20090.620 | | E(HARM)=0.000 E(CDIH)=8.241 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11431.318 E(kin)=2942.934 temperature=200.549 | | Etotal =-14374.252 grad(E)=22.481 E(BOND)=1264.784 E(ANGL)=905.088 | | E(DIHE)=2262.987 E(IMPR)=224.925 E(VDW )=992.616 E(ELEC)=-20065.277 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=29.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.898 E(kin)=22.381 temperature=1.525 | | Etotal =26.714 grad(E)=0.123 E(BOND)=20.996 E(ANGL)=15.855 | | E(DIHE)=4.400 E(IMPR)=12.005 E(VDW )=15.584 E(ELEC)=42.122 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.754 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11318.258 E(kin)=2963.951 temperature=201.981 | | Etotal =-14282.210 grad(E)=22.711 E(BOND)=1277.592 E(ANGL)=921.370 | | E(DIHE)=2261.351 E(IMPR)=228.643 E(VDW )=962.226 E(ELEC)=-19973.406 | | E(HARM)=0.000 E(CDIH)=11.447 E(NCS )=0.000 E(NOE )=28.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.207 E(kin)=34.000 temperature=2.317 | | Etotal =122.498 grad(E)=0.317 E(BOND)=26.738 E(ANGL)=28.890 | | E(DIHE)=4.307 E(IMPR)=11.759 E(VDW )=36.335 E(ELEC)=104.860 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11536.509 E(kin)=2929.218 temperature=199.614 | | Etotal =-14465.727 grad(E)=22.286 E(BOND)=1238.751 E(ANGL)=902.917 | | E(DIHE)=2265.877 E(IMPR)=214.287 E(VDW )=997.815 E(ELEC)=-20122.705 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=23.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11495.597 E(kin)=2944.425 temperature=200.650 | | Etotal =-14440.023 grad(E)=22.346 E(BOND)=1261.676 E(ANGL)=897.575 | | E(DIHE)=2271.828 E(IMPR)=212.182 E(VDW )=1020.009 E(ELEC)=-20142.664 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=27.403 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.496 E(kin)=18.997 temperature=1.295 | | Etotal =33.315 grad(E)=0.153 E(BOND)=26.253 E(ANGL)=16.931 | | E(DIHE)=4.086 E(IMPR)=6.644 E(VDW )=23.816 E(ELEC)=28.198 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=2.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11377.371 E(kin)=2957.443 temperature=201.537 | | Etotal =-14334.814 grad(E)=22.590 E(BOND)=1272.287 E(ANGL)=913.438 | | E(DIHE)=2264.843 E(IMPR)=223.156 E(VDW )=981.487 E(ELEC)=-20029.825 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=28.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.086 E(kin)=31.236 temperature=2.129 | | Etotal =126.128 grad(E)=0.323 E(BOND)=27.616 E(ANGL)=27.889 | | E(DIHE)=6.506 E(IMPR)=12.927 E(VDW )=42.558 E(ELEC)=118.160 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11527.870 E(kin)=2935.390 temperature=200.035 | | Etotal =-14463.260 grad(E)=22.454 E(BOND)=1259.485 E(ANGL)=896.145 | | E(DIHE)=2253.988 E(IMPR)=230.728 E(VDW )=1046.354 E(ELEC)=-20188.777 | | E(HARM)=0.000 E(CDIH)=8.020 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11536.717 E(kin)=2934.718 temperature=199.989 | | Etotal =-14471.435 grad(E)=22.272 E(BOND)=1259.518 E(ANGL)=887.785 | | E(DIHE)=2261.731 E(IMPR)=211.537 E(VDW )=1013.634 E(ELEC)=-20147.199 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=31.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.346 E(kin)=18.678 temperature=1.273 | | Etotal =18.627 grad(E)=0.110 E(BOND)=19.078 E(ANGL)=14.035 | | E(DIHE)=6.839 E(IMPR)=11.261 E(VDW )=19.849 E(ELEC)=29.220 | | E(HARM)=0.000 E(CDIH)=2.605 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 200 steps ----------------------------- | E(kin)+E(total)=-11417.208 E(kin)=2951.761 temperature=201.150 | | Etotal =-14368.969 grad(E)=22.510 E(BOND)=1269.095 E(ANGL)=907.025 | | E(DIHE)=2264.065 E(IMPR)=220.251 E(VDW )=989.524 E(ELEC)=-20059.169 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=28.931 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.649 E(kin)=30.263 temperature=2.062 | | Etotal =124.570 grad(E)=0.317 E(BOND)=26.335 E(ANGL)=27.495 | | E(DIHE)=6.727 E(IMPR)=13.503 E(VDW )=40.628 E(ELEC)=115.186 | | E(HARM)=0.000 E(CDIH)=2.545 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] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.02780 -0.01809 0.00088 ang. mom. [amu A/ps] : 139199.18646 -12816.01083-135743.20604 kin. ener. [Kcal/mol] : 0.32387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11872.020 E(kin)=2569.487 temperature=175.100 | | Etotal =-14441.507 grad(E)=22.528 E(BOND)=1238.860 E(ANGL)=930.223 | | E(DIHE)=2253.988 E(IMPR)=239.028 E(VDW )=1046.354 E(ELEC)=-20188.777 | | E(HARM)=0.000 E(CDIH)=8.020 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 | ------------------------------------------------------------------------------- NBONDS: found 669850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12297.692 E(kin)=2586.134 temperature=176.234 | | Etotal =-14883.826 grad(E)=21.499 E(BOND)=1174.555 E(ANGL)=852.125 | | E(DIHE)=2240.592 E(IMPR)=197.819 E(VDW )=965.052 E(ELEC)=-20351.955 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=23.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12109.264 E(kin)=2620.654 temperature=178.587 | | Etotal =-14729.919 grad(E)=21.664 E(BOND)=1198.504 E(ANGL)=842.313 | | E(DIHE)=2252.946 E(IMPR)=215.170 E(VDW )=988.254 E(ELEC)=-20264.972 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=27.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.309 E(kin)=20.936 temperature=1.427 | | Etotal =120.911 grad(E)=0.320 E(BOND)=24.354 E(ANGL)=30.281 | | E(DIHE)=8.521 E(IMPR)=9.851 E(VDW )=28.358 E(ELEC)=50.048 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=1.965 | | 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 670478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12363.485 E(kin)=2574.612 temperature=175.449 | | Etotal =-14938.096 grad(E)=21.105 E(BOND)=1187.423 E(ANGL)=832.319 | | E(DIHE)=2252.860 E(IMPR)=207.400 E(VDW )=1037.423 E(ELEC)=-20489.553 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=27.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12350.449 E(kin)=2575.129 temperature=175.484 | | Etotal =-14925.578 grad(E)=21.178 E(BOND)=1172.529 E(ANGL)=808.369 | | E(DIHE)=2254.303 E(IMPR)=200.011 E(VDW )=999.520 E(ELEC)=-20395.923 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=25.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.818 E(kin)=18.756 temperature=1.278 | | Etotal =22.911 grad(E)=0.213 E(BOND)=22.112 E(ANGL)=16.076 | | E(DIHE)=4.263 E(IMPR)=6.822 E(VDW )=23.462 E(ELEC)=41.602 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12229.857 E(kin)=2597.891 temperature=177.035 | | Etotal =-14827.748 grad(E)=21.421 E(BOND)=1185.516 E(ANGL)=825.341 | | E(DIHE)=2253.624 E(IMPR)=207.591 E(VDW )=993.887 E(ELEC)=-20330.448 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=26.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.478 E(kin)=30.220 temperature=2.059 | | Etotal =130.930 grad(E)=0.364 E(BOND)=26.640 E(ANGL)=29.593 | | E(DIHE)=6.771 E(IMPR)=11.369 E(VDW )=26.628 E(ELEC)=80.029 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=2.184 | | 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 671993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12362.859 E(kin)=2581.221 temperature=175.899 | | Etotal =-14944.080 grad(E)=21.009 E(BOND)=1178.661 E(ANGL)=820.515 | | E(DIHE)=2245.673 E(IMPR)=204.377 E(VDW )=1113.339 E(ELEC)=-20540.393 | | E(HARM)=0.000 E(CDIH)=7.406 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12366.688 E(kin)=2568.195 temperature=175.012 | | Etotal =-14934.883 grad(E)=21.134 E(BOND)=1170.409 E(ANGL)=811.598 | | E(DIHE)=2252.737 E(IMPR)=209.624 E(VDW )=1076.661 E(ELEC)=-20494.744 | | E(HARM)=0.000 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.008 E(kin)=18.167 temperature=1.238 | | Etotal =18.295 grad(E)=0.216 E(BOND)=20.869 E(ANGL)=16.545 | | E(DIHE)=3.730 E(IMPR)=9.967 E(VDW )=26.831 E(ELEC)=27.878 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.551 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12275.467 E(kin)=2587.993 temperature=176.361 | | Etotal =-14863.460 grad(E)=21.325 E(BOND)=1180.481 E(ANGL)=820.760 | | E(DIHE)=2253.328 E(IMPR)=208.269 E(VDW )=1021.478 E(ELEC)=-20385.213 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=27.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.234 E(kin)=30.246 temperature=2.061 | | Etotal =118.704 grad(E)=0.350 E(BOND)=25.865 E(ANGL)=26.777 | | E(DIHE)=5.948 E(IMPR)=10.963 E(VDW )=47.278 E(ELEC)=102.603 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12401.114 E(kin)=2579.772 temperature=175.801 | | Etotal =-14980.886 grad(E)=21.074 E(BOND)=1156.952 E(ANGL)=817.534 | | E(DIHE)=2251.491 E(IMPR)=216.522 E(VDW )=1121.558 E(ELEC)=-20585.086 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=33.052 | | 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)=-12372.994 E(kin)=2572.667 temperature=175.317 | | Etotal =-14945.661 grad(E)=21.143 E(BOND)=1177.954 E(ANGL)=808.295 | | E(DIHE)=2250.364 E(IMPR)=206.615 E(VDW )=1114.844 E(ELEC)=-20540.529 | | E(HARM)=0.000 E(CDIH)=9.663 E(NCS )=0.000 E(NOE )=27.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.298 E(kin)=18.663 temperature=1.272 | | Etotal =24.751 grad(E)=0.127 E(BOND)=20.613 E(ANGL)=12.486 | | E(DIHE)=3.391 E(IMPR)=7.102 E(VDW )=12.664 E(ELEC)=24.875 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12299.849 E(kin)=2584.161 temperature=176.100 | | Etotal =-14884.010 grad(E)=21.280 E(BOND)=1179.849 E(ANGL)=817.644 | | E(DIHE)=2252.587 E(IMPR)=207.855 E(VDW )=1044.820 E(ELEC)=-20424.042 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=27.596 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.807 E(kin)=28.587 temperature=1.948 | | Etotal =109.490 grad(E)=0.320 E(BOND)=24.682 E(ANGL)=24.615 | | E(DIHE)=5.573 E(IMPR)=10.162 E(VDW )=57.888 E(ELEC)=112.131 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00925 0.02345 0.02881 ang. mom. [amu A/ps] : -42807.89235 50238.76816 -1451.95892 kin. ener. [Kcal/mol] : 0.43092 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12705.314 E(kin)=2243.937 temperature=152.915 | | Etotal =-14949.252 grad(E)=21.246 E(BOND)=1147.405 E(ANGL)=849.919 | | E(DIHE)=2251.491 E(IMPR)=225.318 E(VDW )=1121.558 E(ELEC)=-20585.086 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=33.052 | | 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 676175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13128.871 E(kin)=2205.075 temperature=150.267 | | Etotal =-15333.946 grad(E)=20.257 E(BOND)=1113.726 E(ANGL)=734.194 | | E(DIHE)=2257.339 E(IMPR)=196.782 E(VDW )=1135.829 E(ELEC)=-20804.367 | | E(HARM)=0.000 E(CDIH)=9.864 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)=-12981.197 E(kin)=2252.370 temperature=153.490 | | Etotal =-15233.567 grad(E)=20.212 E(BOND)=1126.974 E(ANGL)=747.519 | | E(DIHE)=2253.579 E(IMPR)=200.059 E(VDW )=1112.483 E(ELEC)=-20710.837 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=26.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.342 E(kin)=34.638 temperature=2.360 | | Etotal =104.894 grad(E)=0.453 E(BOND)=25.231 E(ANGL)=32.570 | | E(DIHE)=4.025 E(IMPR)=7.914 E(VDW )=10.405 E(ELEC)=56.814 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13242.923 E(kin)=2190.317 temperature=149.261 | | Etotal =-15433.240 grad(E)=19.774 E(BOND)=1107.125 E(ANGL)=725.871 | | E(DIHE)=2250.322 E(IMPR)=194.281 E(VDW )=1126.477 E(ELEC)=-20875.567 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=32.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13211.327 E(kin)=2214.512 temperature=150.910 | | Etotal =-15425.838 grad(E)=19.717 E(BOND)=1098.202 E(ANGL)=725.872 | | E(DIHE)=2250.817 E(IMPR)=189.133 E(VDW )=1132.091 E(ELEC)=-20862.814 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=30.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.876 E(kin)=18.313 temperature=1.248 | | Etotal =33.757 grad(E)=0.218 E(BOND)=19.163 E(ANGL)=14.494 | | E(DIHE)=4.017 E(IMPR)=5.119 E(VDW )=13.025 E(ELEC)=22.911 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13096.262 E(kin)=2233.441 temperature=152.200 | | Etotal =-15329.703 grad(E)=19.965 E(BOND)=1112.588 E(ANGL)=736.696 | | E(DIHE)=2252.198 E(IMPR)=194.596 E(VDW )=1122.287 E(ELEC)=-20786.825 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=28.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.102 E(kin)=33.554 temperature=2.287 | | Etotal =123.747 grad(E)=0.433 E(BOND)=26.624 E(ANGL)=27.433 | | E(DIHE)=4.252 E(IMPR)=8.618 E(VDW )=15.332 E(ELEC)=87.468 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13235.601 E(kin)=2197.900 temperature=149.778 | | Etotal =-15433.501 grad(E)=19.495 E(BOND)=1129.016 E(ANGL)=717.386 | | E(DIHE)=2250.059 E(IMPR)=181.615 E(VDW )=1120.576 E(ELEC)=-20875.305 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=31.649 | | 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)=-13232.548 E(kin)=2199.910 temperature=149.915 | | Etotal =-15432.459 grad(E)=19.665 E(BOND)=1095.987 E(ANGL)=727.610 | | E(DIHE)=2252.377 E(IMPR)=189.617 E(VDW )=1123.045 E(ELEC)=-20860.510 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=29.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.469 E(kin)=13.724 temperature=0.935 | | Etotal =14.692 grad(E)=0.184 E(BOND)=19.214 E(ANGL)=11.909 | | E(DIHE)=2.914 E(IMPR)=6.337 E(VDW )=9.394 E(ELEC)=18.855 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.185 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13141.691 E(kin)=2222.264 temperature=151.438 | | Etotal =-15363.955 grad(E)=19.865 E(BOND)=1107.054 E(ANGL)=733.667 | | E(DIHE)=2252.258 E(IMPR)=192.936 E(VDW )=1122.540 E(ELEC)=-20811.387 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=28.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.740 E(kin)=32.607 temperature=2.222 | | Etotal =112.371 grad(E)=0.395 E(BOND)=25.630 E(ANGL)=23.819 | | E(DIHE)=3.859 E(IMPR)=8.271 E(VDW )=13.648 E(ELEC)=80.159 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.556 | | 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 677362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13192.725 E(kin)=2179.349 temperature=148.514 | | Etotal =-15372.074 grad(E)=20.002 E(BOND)=1142.947 E(ANGL)=745.016 | | E(DIHE)=2250.542 E(IMPR)=196.386 E(VDW )=1193.179 E(ELEC)=-20938.901 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=27.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13220.951 E(kin)=2196.340 temperature=149.671 | | Etotal =-15417.291 grad(E)=19.642 E(BOND)=1096.269 E(ANGL)=720.830 | | E(DIHE)=2253.026 E(IMPR)=192.628 E(VDW )=1152.316 E(ELEC)=-20871.512 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=30.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.203 E(kin)=14.639 temperature=0.998 | | Etotal =20.874 grad(E)=0.160 E(BOND)=18.718 E(ANGL)=14.595 | | E(DIHE)=3.804 E(IMPR)=5.598 E(VDW )=27.290 E(ELEC)=29.167 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13161.506 E(kin)=2215.783 temperature=150.996 | | Etotal =-15377.289 grad(E)=19.809 E(BOND)=1104.358 E(ANGL)=730.458 | | E(DIHE)=2252.450 E(IMPR)=192.859 E(VDW )=1129.984 E(ELEC)=-20826.418 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=29.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.301 E(kin)=31.257 temperature=2.130 | | Etotal =100.562 grad(E)=0.365 E(BOND)=24.537 E(ANGL)=22.576 | | E(DIHE)=3.859 E(IMPR)=7.691 E(VDW )=22.184 E(ELEC)=75.562 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=3.457 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.03590 0.02416 -0.01862 ang. mom. [amu A/ps] : -1511.85406 464.72356 -20519.46292 kin. ener. [Kcal/mol] : 0.65297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13479.520 E(kin)=1859.167 temperature=126.694 | | Etotal =-15338.687 grad(E)=20.189 E(BOND)=1142.947 E(ANGL)=774.254 | | E(DIHE)=2250.542 E(IMPR)=200.537 E(VDW )=1193.179 E(ELEC)=-20938.901 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=27.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13951.152 E(kin)=1843.041 temperature=125.596 | | Etotal =-15794.193 grad(E)=18.412 E(BOND)=1050.191 E(ANGL)=650.982 | | E(DIHE)=2252.184 E(IMPR)=172.299 E(VDW )=1141.703 E(ELEC)=-21097.685 | | E(HARM)=0.000 E(CDIH)=6.324 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13778.551 E(kin)=1891.085 temperature=128.870 | | Etotal =-15669.636 grad(E)=18.704 E(BOND)=1038.313 E(ANGL)=672.357 | | E(DIHE)=2250.486 E(IMPR)=180.194 E(VDW )=1156.236 E(ELEC)=-21007.429 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=31.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.156 E(kin)=33.759 temperature=2.301 | | Etotal =119.690 grad(E)=0.417 E(BOND)=28.459 E(ANGL)=27.224 | | E(DIHE)=3.445 E(IMPR)=10.801 E(VDW )=14.904 E(ELEC)=61.169 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14038.762 E(kin)=1860.997 temperature=126.819 | | Etotal =-15899.759 grad(E)=17.763 E(BOND)=1021.148 E(ANGL)=625.679 | | E(DIHE)=2246.373 E(IMPR)=158.739 E(VDW )=1233.974 E(ELEC)=-21225.417 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=30.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14004.335 E(kin)=1844.870 temperature=125.720 | | Etotal =-15849.205 grad(E)=18.176 E(BOND)=1019.231 E(ANGL)=643.283 | | E(DIHE)=2250.316 E(IMPR)=164.605 E(VDW )=1196.588 E(ELEC)=-21160.650 | | E(HARM)=0.000 E(CDIH)=9.397 E(NCS )=0.000 E(NOE )=28.025 | | 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)=27.231 E(kin)=12.423 temperature=0.847 | | Etotal =26.761 grad(E)=0.192 E(BOND)=21.922 E(ANGL)=12.318 | | E(DIHE)=2.872 E(IMPR)=7.001 E(VDW )=27.860 E(ELEC)=49.124 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=1.447 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13891.443 E(kin)=1867.977 temperature=127.295 | | Etotal =-15759.420 grad(E)=18.440 E(BOND)=1028.772 E(ANGL)=657.820 | | E(DIHE)=2250.401 E(IMPR)=172.400 E(VDW )=1176.412 E(ELEC)=-21084.040 | | E(HARM)=0.000 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=29.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.316 E(kin)=34.365 temperature=2.342 | | Etotal =124.829 grad(E)=0.419 E(BOND)=27.134 E(ANGL)=25.647 | | E(DIHE)=3.173 E(IMPR)=11.983 E(VDW )=30.104 E(ELEC)=94.586 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14041.925 E(kin)=1831.905 temperature=124.837 | | Etotal =-15873.830 grad(E)=18.086 E(BOND)=1032.666 E(ANGL)=632.992 | | E(DIHE)=2251.427 E(IMPR)=174.065 E(VDW )=1302.057 E(ELEC)=-21302.598 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=25.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14054.553 E(kin)=1834.438 temperature=125.009 | | Etotal =-15888.991 grad(E)=18.071 E(BOND)=1015.659 E(ANGL)=637.183 | | E(DIHE)=2250.491 E(IMPR)=169.040 E(VDW )=1277.663 E(ELEC)=-21277.641 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=28.909 | | 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)=7.915 E(kin)=15.499 temperature=1.056 | | Etotal =16.137 grad(E)=0.166 E(BOND)=24.794 E(ANGL)=11.099 | | E(DIHE)=3.104 E(IMPR)=5.350 E(VDW )=29.787 E(ELEC)=34.915 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=2.738 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13945.813 E(kin)=1856.798 temperature=126.533 | | Etotal =-15802.611 grad(E)=18.317 E(BOND)=1024.401 E(ANGL)=650.941 | | E(DIHE)=2250.431 E(IMPR)=171.280 E(VDW )=1210.162 E(ELEC)=-21148.574 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=29.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.982 E(kin)=33.427 temperature=2.278 | | Etotal =119.188 grad(E)=0.395 E(BOND)=27.092 E(ANGL)=23.963 | | E(DIHE)=3.150 E(IMPR)=10.382 E(VDW )=56.374 E(ELEC)=121.244 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=2.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14030.614 E(kin)=1827.290 temperature=124.522 | | Etotal =-15857.904 grad(E)=18.110 E(BOND)=1030.172 E(ANGL)=657.134 | | E(DIHE)=2244.032 E(IMPR)=169.138 E(VDW )=1228.726 E(ELEC)=-21228.361 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=30.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14047.393 E(kin)=1832.864 temperature=124.902 | | Etotal =-15880.257 grad(E)=18.070 E(BOND)=1018.323 E(ANGL)=640.129 | | E(DIHE)=2247.787 E(IMPR)=166.973 E(VDW )=1239.955 E(ELEC)=-21230.499 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=28.204 | | 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)=10.349 E(kin)=17.232 temperature=1.174 | | Etotal =19.335 grad(E)=0.149 E(BOND)=23.458 E(ANGL)=11.584 | | E(DIHE)=2.557 E(IMPR)=6.081 E(VDW )=20.128 E(ELEC)=36.268 | | E(HARM)=0.000 E(CDIH)=1.613 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 200 steps ----------------------------- | E(kin)+E(total)=-13971.208 E(kin)=1850.814 temperature=126.125 | | Etotal =-15822.022 grad(E)=18.255 E(BOND)=1022.882 E(ANGL)=648.238 | | E(DIHE)=2249.770 E(IMPR)=170.203 E(VDW )=1217.610 E(ELEC)=-21169.055 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=29.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.775 E(kin)=31.932 temperature=2.176 | | Etotal =108.987 grad(E)=0.366 E(BOND)=26.362 E(ANGL)=22.048 | | E(DIHE)=3.223 E(IMPR)=9.672 E(VDW )=51.490 E(ELEC)=112.304 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=2.319 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.01294 0.00838 0.01365 ang. mom. [amu A/ps] : 15844.30329 -8590.28571 -25269.79136 kin. ener. [Kcal/mol] : 0.12468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14358.527 E(kin)=1474.961 temperature=100.512 | | Etotal =-15833.488 grad(E)=18.244 E(BOND)=1030.172 E(ANGL)=681.549 | | E(DIHE)=2244.032 E(IMPR)=169.138 E(VDW )=1228.726 E(ELEC)=-21228.361 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=30.104 | | 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 681376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14780.413 E(kin)=1500.100 temperature=102.226 | | Etotal =-16280.513 grad(E)=16.180 E(BOND)=937.888 E(ANGL)=567.898 | | E(DIHE)=2251.112 E(IMPR)=152.244 E(VDW )=1245.557 E(ELEC)=-21473.016 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=27.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14616.349 E(kin)=1518.937 temperature=103.509 | | Etotal =-16135.286 grad(E)=16.719 E(BOND)=941.550 E(ANGL)=588.786 | | E(DIHE)=2243.031 E(IMPR)=156.948 E(VDW )=1197.488 E(ELEC)=-21300.400 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=28.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.690 E(kin)=25.729 temperature=1.753 | | Etotal =107.389 grad(E)=0.423 E(BOND)=24.863 E(ANGL)=25.439 | | E(DIHE)=3.611 E(IMPR)=7.018 E(VDW )=23.335 E(ELEC)=70.319 | | E(HARM)=0.000 E(CDIH)=2.945 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 | ------------------------------------------------------------------------------- NBONDS: found 681299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14822.961 E(kin)=1465.303 temperature=99.854 | | Etotal =-16288.264 grad(E)=16.280 E(BOND)=967.409 E(ANGL)=545.709 | | E(DIHE)=2254.050 E(IMPR)=149.483 E(VDW )=1280.626 E(ELEC)=-21519.208 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=27.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14808.676 E(kin)=1471.851 temperature=100.300 | | Etotal =-16280.527 grad(E)=16.218 E(BOND)=921.489 E(ANGL)=560.984 | | E(DIHE)=2251.182 E(IMPR)=149.736 E(VDW )=1267.829 E(ELEC)=-21470.747 | | E(HARM)=0.000 E(CDIH)=10.221 E(NCS )=0.000 E(NOE )=28.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.990 E(kin)=10.434 temperature=0.711 | | Etotal =13.898 grad(E)=0.169 E(BOND)=20.767 E(ANGL)=10.821 | | E(DIHE)=4.038 E(IMPR)=5.197 E(VDW )=14.621 E(ELEC)=27.771 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=2.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14712.513 E(kin)=1495.394 temperature=101.905 | | Etotal =-16207.907 grad(E)=16.468 E(BOND)=931.519 E(ANGL)=574.885 | | E(DIHE)=2247.107 E(IMPR)=153.342 E(VDW )=1232.658 E(ELEC)=-21385.574 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=28.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.175 E(kin)=30.654 temperature=2.089 | | Etotal =105.530 grad(E)=0.408 E(BOND)=25.007 E(ANGL)=23.987 | | E(DIHE)=5.593 E(IMPR)=7.151 E(VDW )=40.201 E(ELEC)=100.561 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=2.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14841.313 E(kin)=1481.371 temperature=100.949 | | Etotal =-16322.684 grad(E)=16.045 E(BOND)=931.572 E(ANGL)=559.524 | | E(DIHE)=2256.307 E(IMPR)=151.110 E(VDW )=1219.269 E(ELEC)=-21476.376 | | E(HARM)=0.000 E(CDIH)=9.944 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14839.982 E(kin)=1469.941 temperature=100.170 | | Etotal =-16309.923 grad(E)=16.111 E(BOND)=921.399 E(ANGL)=558.083 | | E(DIHE)=2249.894 E(IMPR)=145.135 E(VDW )=1253.864 E(ELEC)=-21475.727 | | E(HARM)=0.000 E(CDIH)=10.243 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)=6.651 E(kin)=10.192 temperature=0.695 | | Etotal =10.237 grad(E)=0.131 E(BOND)=16.653 E(ANGL)=8.309 | | E(DIHE)=3.997 E(IMPR)=4.136 E(VDW )=17.182 E(ELEC)=23.445 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14755.002 E(kin)=1486.910 temperature=101.327 | | Etotal =-16241.912 grad(E)=16.349 E(BOND)=928.146 E(ANGL)=569.284 | | E(DIHE)=2248.036 E(IMPR)=150.606 E(VDW )=1239.727 E(ELEC)=-21415.625 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=28.010 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.868 E(kin)=28.373 temperature=1.934 | | Etotal =98.854 grad(E)=0.381 E(BOND)=23.067 E(ANGL)=21.664 | | E(DIHE)=5.283 E(IMPR)=7.400 E(VDW )=35.717 E(ELEC)=93.440 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=2.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14864.494 E(kin)=1467.136 temperature=99.979 | | Etotal =-16331.630 grad(E)=16.122 E(BOND)=926.957 E(ANGL)=583.719 | | E(DIHE)=2243.296 E(IMPR)=150.552 E(VDW )=1286.416 E(ELEC)=-21559.623 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=29.212 | | 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)=-14845.824 E(kin)=1470.139 temperature=100.184 | | Etotal =-16315.963 grad(E)=16.089 E(BOND)=919.905 E(ANGL)=559.163 | | E(DIHE)=2254.076 E(IMPR)=153.092 E(VDW )=1269.665 E(ELEC)=-21507.093 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=26.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.721 E(kin)=11.990 temperature=0.817 | | Etotal =15.521 grad(E)=0.133 E(BOND)=18.218 E(ANGL)=13.240 | | E(DIHE)=3.877 E(IMPR)=6.164 E(VDW )=25.738 E(ELEC)=42.881 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=3.329 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14777.708 E(kin)=1482.717 temperature=101.041 | | Etotal =-16260.425 grad(E)=16.284 E(BOND)=926.085 E(ANGL)=566.754 | | E(DIHE)=2249.546 E(IMPR)=151.228 E(VDW )=1247.211 E(ELEC)=-21438.492 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=27.538 | | 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)=113.526 E(kin)=26.315 temperature=1.793 | | Etotal =91.747 grad(E)=0.355 E(BOND)=22.244 E(ANGL)=20.372 | | E(DIHE)=5.615 E(IMPR)=7.192 E(VDW )=35.923 E(ELEC)=92.610 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.00417 -0.01504 -0.00528 ang. mom. [amu A/ps] : -27833.69924 76208.48738 12311.08378 kin. ener. [Kcal/mol] : 0.07984 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15241.147 E(kin)=1090.483 temperature=74.312 | | Etotal =-16331.630 grad(E)=16.122 E(BOND)=926.957 E(ANGL)=583.719 | | E(DIHE)=2243.296 E(IMPR)=150.552 E(VDW )=1286.416 E(ELEC)=-21559.623 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=29.212 | | 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 684375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15596.799 E(kin)=1105.110 temperature=75.309 | | Etotal =-16701.909 grad(E)=14.434 E(BOND)=858.584 E(ANGL)=489.156 | | E(DIHE)=2241.875 E(IMPR)=141.060 E(VDW )=1267.813 E(ELEC)=-21732.714 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=22.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15474.285 E(kin)=1143.990 temperature=77.958 | | Etotal =-16618.275 grad(E)=14.532 E(BOND)=846.089 E(ANGL)=493.412 | | E(DIHE)=2246.538 E(IMPR)=137.754 E(VDW )=1252.307 E(ELEC)=-21629.696 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=26.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.263 E(kin)=29.115 temperature=1.984 | | Etotal =88.351 grad(E)=0.426 E(BOND)=21.820 E(ANGL)=22.571 | | E(DIHE)=3.818 E(IMPR)=4.661 E(VDW )=12.164 E(ELEC)=52.029 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.387 | | 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 684245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15647.012 E(kin)=1106.044 temperature=75.372 | | Etotal =-16753.056 grad(E)=13.786 E(BOND)=866.596 E(ANGL)=464.191 | | E(DIHE)=2251.351 E(IMPR)=121.586 E(VDW )=1356.518 E(ELEC)=-21851.523 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=32.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15623.860 E(kin)=1106.395 temperature=75.396 | | Etotal =-16730.255 grad(E)=14.061 E(BOND)=838.809 E(ANGL)=475.740 | | E(DIHE)=2244.155 E(IMPR)=129.314 E(VDW )=1314.885 E(ELEC)=-21766.878 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.772 E(kin)=11.444 temperature=0.780 | | Etotal =16.825 grad(E)=0.234 E(BOND)=15.225 E(ANGL)=11.532 | | E(DIHE)=3.215 E(IMPR)=4.597 E(VDW )=21.531 E(ELEC)=33.698 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15549.073 E(kin)=1125.193 temperature=76.677 | | Etotal =-16674.265 grad(E)=14.297 E(BOND)=842.449 E(ANGL)=484.576 | | E(DIHE)=2245.347 E(IMPR)=133.534 E(VDW )=1283.596 E(ELEC)=-21698.287 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=26.537 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.415 E(kin)=29.029 temperature=1.978 | | Etotal =84.731 grad(E)=0.417 E(BOND)=19.163 E(ANGL)=19.983 | | E(DIHE)=3.725 E(IMPR)=6.264 E(VDW )=35.844 E(ELEC)=81.400 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=2.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15639.779 E(kin)=1118.316 temperature=76.209 | | Etotal =-16758.095 grad(E)=13.707 E(BOND)=855.672 E(ANGL)=464.504 | | E(DIHE)=2244.879 E(IMPR)=128.562 E(VDW )=1358.062 E(ELEC)=-21841.722 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=25.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15650.122 E(kin)=1099.793 temperature=74.946 | | Etotal =-16749.916 grad(E)=13.980 E(BOND)=833.772 E(ANGL)=470.089 | | E(DIHE)=2246.313 E(IMPR)=130.397 E(VDW )=1359.851 E(ELEC)=-21824.778 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=25.833 | | 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)=5.598 E(kin)=11.182 temperature=0.762 | | Etotal =12.817 grad(E)=0.212 E(BOND)=18.123 E(ANGL)=9.155 | | E(DIHE)=3.078 E(IMPR)=3.552 E(VDW )=6.976 E(ELEC)=16.500 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=2.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15582.756 E(kin)=1116.726 temperature=76.100 | | Etotal =-16699.482 grad(E)=14.191 E(BOND)=839.557 E(ANGL)=479.747 | | E(DIHE)=2245.669 E(IMPR)=132.488 E(VDW )=1309.014 E(ELEC)=-21740.451 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=26.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.575 E(kin)=27.328 temperature=1.862 | | Etotal =78.184 grad(E)=0.391 E(BOND)=19.262 E(ANGL)=18.460 | | E(DIHE)=3.552 E(IMPR)=5.705 E(VDW )=46.529 E(ELEC)=89.798 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15641.964 E(kin)=1089.366 temperature=74.236 | | Etotal =-16731.330 grad(E)=14.126 E(BOND)=864.583 E(ANGL)=479.880 | | E(DIHE)=2241.459 E(IMPR)=123.245 E(VDW )=1328.901 E(ELEC)=-21807.330 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=29.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15647.727 E(kin)=1100.707 temperature=75.009 | | Etotal =-16748.435 grad(E)=13.983 E(BOND)=835.602 E(ANGL)=468.446 | | E(DIHE)=2240.719 E(IMPR)=131.142 E(VDW )=1342.524 E(ELEC)=-21801.760 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=26.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.604 E(kin)=7.621 temperature=0.519 | | Etotal =7.949 grad(E)=0.109 E(BOND)=18.639 E(ANGL)=5.779 | | E(DIHE)=3.053 E(IMPR)=4.966 E(VDW )=15.086 E(ELEC)=23.383 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.191 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15598.999 E(kin)=1112.722 temperature=75.827 | | Etotal =-16711.720 grad(E)=14.139 E(BOND)=838.568 E(ANGL)=476.922 | | E(DIHE)=2244.431 E(IMPR)=132.152 E(VDW )=1317.392 E(ELEC)=-21755.778 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=26.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.549 E(kin)=24.955 temperature=1.701 | | Etotal =71.061 grad(E)=0.355 E(BOND)=19.185 E(ANGL)=16.967 | | E(DIHE)=4.048 E(IMPR)=5.560 E(VDW )=43.487 E(ELEC)=83.001 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=2.351 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.01691 0.02152 0.00344 ang. mom. [amu A/ps] : 8976.36581 31283.60220 -72173.76528 kin. ener. [Kcal/mol] : 0.22388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15987.180 E(kin)=744.150 temperature=50.711 | | Etotal =-16731.330 grad(E)=14.126 E(BOND)=864.583 E(ANGL)=479.880 | | E(DIHE)=2241.459 E(IMPR)=123.245 E(VDW )=1328.901 E(ELEC)=-21807.330 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=29.660 | | 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 685316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16385.630 E(kin)=752.113 temperature=51.253 | | Etotal =-17137.743 grad(E)=11.522 E(BOND)=766.499 E(ANGL)=397.087 | | E(DIHE)=2242.289 E(IMPR)=113.025 E(VDW )=1367.706 E(ELEC)=-22057.446 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=26.261 | | 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)=-16245.654 E(kin)=782.075 temperature=53.295 | | Etotal =-17027.729 grad(E)=12.013 E(BOND)=765.184 E(ANGL)=407.614 | | E(DIHE)=2241.824 E(IMPR)=116.010 E(VDW )=1317.188 E(ELEC)=-21910.051 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=27.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.704 E(kin)=29.744 temperature=2.027 | | Etotal =98.823 grad(E)=0.549 E(BOND)=22.492 E(ANGL)=19.735 | | E(DIHE)=2.569 E(IMPR)=5.788 E(VDW )=21.949 E(ELEC)=83.662 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16442.798 E(kin)=741.030 temperature=50.498 | | Etotal =-17183.828 grad(E)=11.159 E(BOND)=780.718 E(ANGL)=384.125 | | E(DIHE)=2241.778 E(IMPR)=103.515 E(VDW )=1455.681 E(ELEC)=-22185.405 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=28.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16424.546 E(kin)=740.216 temperature=50.443 | | Etotal =-17164.762 grad(E)=11.354 E(BOND)=749.111 E(ANGL)=392.237 | | E(DIHE)=2243.337 E(IMPR)=107.627 E(VDW )=1420.306 E(ELEC)=-22111.353 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=26.234 | | 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)=15.163 E(kin)=9.704 temperature=0.661 | | Etotal =14.305 grad(E)=0.202 E(BOND)=16.634 E(ANGL)=7.648 | | E(DIHE)=1.348 E(IMPR)=2.899 E(VDW )=25.548 E(ELEC)=38.663 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16335.100 E(kin)=761.145 temperature=51.869 | | Etotal =-17096.245 grad(E)=11.683 E(BOND)=757.147 E(ANGL)=399.925 | | E(DIHE)=2242.581 E(IMPR)=111.819 E(VDW )=1368.747 E(ELEC)=-22010.702 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=26.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.585 E(kin)=30.454 temperature=2.075 | | Etotal =98.386 grad(E)=0.529 E(BOND)=21.351 E(ANGL)=16.825 | | E(DIHE)=2.186 E(IMPR)=6.207 E(VDW )=56.794 E(ELEC)=119.907 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=1.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16452.303 E(kin)=739.546 temperature=50.397 | | Etotal =-17191.849 grad(E)=11.177 E(BOND)=758.923 E(ANGL)=395.323 | | E(DIHE)=2234.439 E(IMPR)=113.054 E(VDW )=1358.726 E(ELEC)=-22080.779 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=21.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16451.223 E(kin)=734.946 temperature=50.083 | | Etotal =-17186.169 grad(E)=11.257 E(BOND)=750.023 E(ANGL)=388.200 | | E(DIHE)=2238.062 E(IMPR)=108.130 E(VDW )=1405.211 E(ELEC)=-22107.595 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=24.464 | | 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)=2.919 E(kin)=7.508 temperature=0.512 | | Etotal =7.210 grad(E)=0.139 E(BOND)=13.243 E(ANGL)=8.637 | | E(DIHE)=3.664 E(IMPR)=2.962 E(VDW )=28.227 E(ELEC)=31.049 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=2.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16373.808 E(kin)=752.412 temperature=51.274 | | Etotal =-17126.220 grad(E)=11.541 E(BOND)=754.772 E(ANGL)=396.017 | | E(DIHE)=2241.075 E(IMPR)=110.589 E(VDW )=1380.902 E(ELEC)=-22043.000 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=26.034 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.529 E(kin)=28.101 temperature=1.915 | | Etotal =90.926 grad(E)=0.483 E(BOND)=19.330 E(ANGL)=15.625 | | E(DIHE)=3.493 E(IMPR)=5.624 E(VDW )=52.071 E(ELEC)=109.512 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=2.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16433.509 E(kin)=728.367 temperature=49.635 | | Etotal =-17161.877 grad(E)=11.421 E(BOND)=752.842 E(ANGL)=414.459 | | E(DIHE)=2241.566 E(IMPR)=112.981 E(VDW )=1368.610 E(ELEC)=-22085.773 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=27.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16444.329 E(kin)=731.284 temperature=49.834 | | Etotal =-17175.612 grad(E)=11.289 E(BOND)=745.826 E(ANGL)=392.674 | | E(DIHE)=2241.338 E(IMPR)=111.957 E(VDW )=1356.240 E(ELEC)=-22056.040 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=24.698 | | 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)=5.768 E(kin)=4.122 temperature=0.281 | | Etotal =7.435 grad(E)=0.093 E(BOND)=14.391 E(ANGL)=6.442 | | E(DIHE)=3.844 E(IMPR)=2.545 E(VDW )=9.096 E(ELEC)=19.014 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16391.438 E(kin)=747.130 temperature=50.914 | | Etotal =-17138.568 grad(E)=11.478 E(BOND)=752.536 E(ANGL)=395.181 | | E(DIHE)=2241.141 E(IMPR)=110.931 E(VDW )=1374.736 E(ELEC)=-22046.260 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=25.700 | | 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)=104.647 E(kin)=26.080 temperature=1.777 | | Etotal =81.682 grad(E)=0.435 E(BOND)=18.628 E(ANGL)=13.985 | | E(DIHE)=3.586 E(IMPR)=5.069 E(VDW )=46.565 E(ELEC)=95.482 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.095 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : -0.00162 -0.00848 -0.00409 ang. mom. [amu A/ps] : 55515.48959 -3312.48673 27988.04947 kin. ener. [Kcal/mol] : 0.02685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16806.257 E(kin)=355.620 temperature=24.234 | | Etotal =-17161.877 grad(E)=11.421 E(BOND)=752.842 E(ANGL)=414.459 | | E(DIHE)=2241.566 E(IMPR)=112.981 E(VDW )=1368.610 E(ELEC)=-22085.773 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=27.163 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17191.349 E(kin)=377.064 temperature=25.695 | | Etotal =-17568.412 grad(E)=8.046 E(BOND)=676.845 E(ANGL)=317.703 | | E(DIHE)=2234.287 E(IMPR)=91.063 E(VDW )=1386.070 E(ELEC)=-22302.619 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=21.131 | | 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)=-17051.050 E(kin)=413.894 temperature=28.205 | | Etotal =-17464.944 grad(E)=8.706 E(BOND)=675.289 E(ANGL)=328.727 | | E(DIHE)=2238.511 E(IMPR)=96.518 E(VDW )=1356.408 E(ELEC)=-22192.313 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=24.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.416 E(kin)=27.189 temperature=1.853 | | Etotal =98.437 grad(E)=0.716 E(BOND)=18.318 E(ANGL)=20.687 | | E(DIHE)=4.014 E(IMPR)=4.551 E(VDW )=13.749 E(ELEC)=67.384 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=1.863 | | 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 688822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17237.870 E(kin)=371.699 temperature=25.330 | | Etotal =-17609.568 grad(E)=7.533 E(BOND)=679.135 E(ANGL)=299.566 | | E(DIHE)=2238.441 E(IMPR)=88.532 E(VDW )=1482.660 E(ELEC)=-22429.780 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=24.230 | | 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)=-17217.992 E(kin)=372.239 temperature=25.367 | | Etotal =-17590.231 grad(E)=7.873 E(BOND)=662.902 E(ANGL)=307.482 | | E(DIHE)=2235.562 E(IMPR)=90.853 E(VDW )=1437.626 E(ELEC)=-22355.186 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=23.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.797 E(kin)=7.072 temperature=0.482 | | Etotal =13.605 grad(E)=0.263 E(BOND)=13.070 E(ANGL)=6.453 | | E(DIHE)=1.671 E(IMPR)=1.950 E(VDW )=23.012 E(ELEC)=38.246 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=1.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17134.521 E(kin)=393.067 temperature=26.786 | | Etotal =-17527.587 grad(E)=8.289 E(BOND)=669.095 E(ANGL)=318.104 | | E(DIHE)=2237.037 E(IMPR)=93.685 E(VDW )=1397.017 E(ELEC)=-22273.750 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=23.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.078 E(kin)=28.782 temperature=1.961 | | Etotal =94.137 grad(E)=0.682 E(BOND)=17.074 E(ANGL)=18.645 | | E(DIHE)=3.410 E(IMPR)=4.503 E(VDW )=44.815 E(ELEC)=98.151 | | E(HARM)=0.000 E(CDIH)=0.679 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 | ------------------------------------------------------------------------------- NBONDS: found 689899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17233.775 E(kin)=369.755 temperature=25.197 | | Etotal =-17603.530 grad(E)=7.651 E(BOND)=673.720 E(ANGL)=302.691 | | E(DIHE)=2241.881 E(IMPR)=89.126 E(VDW )=1461.692 E(ELEC)=-22403.304 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=24.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17238.517 E(kin)=366.368 temperature=24.966 | | Etotal =-17604.886 grad(E)=7.778 E(BOND)=658.532 E(ANGL)=308.956 | | E(DIHE)=2239.248 E(IMPR)=91.450 E(VDW )=1468.425 E(ELEC)=-22402.796 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=23.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.242 E(kin)=5.369 temperature=0.366 | | Etotal =5.993 grad(E)=0.172 E(BOND)=13.310 E(ANGL)=4.705 | | E(DIHE)=1.997 E(IMPR)=1.717 E(VDW )=10.166 E(ELEC)=16.591 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=0.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17169.186 E(kin)=384.167 temperature=26.179 | | Etotal =-17553.353 grad(E)=8.119 E(BOND)=665.574 E(ANGL)=315.055 | | E(DIHE)=2237.774 E(IMPR)=92.940 E(VDW )=1420.820 E(ELEC)=-22316.765 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=23.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.895 E(kin)=26.838 temperature=1.829 | | Etotal =85.133 grad(E)=0.614 E(BOND)=16.679 E(ANGL)=16.054 | | E(DIHE)=3.189 E(IMPR)=3.951 E(VDW )=50.065 E(ELEC)=101.068 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17204.273 E(kin)=356.903 temperature=24.321 | | Etotal =-17561.176 grad(E)=8.238 E(BOND)=675.903 E(ANGL)=325.125 | | E(DIHE)=2238.989 E(IMPR)=90.510 E(VDW )=1442.001 E(ELEC)=-22366.061 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=24.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17222.619 E(kin)=363.195 temperature=24.750 | | Etotal =-17585.815 grad(E)=7.869 E(BOND)=662.285 E(ANGL)=310.318 | | E(DIHE)=2238.655 E(IMPR)=91.692 E(VDW )=1447.829 E(ELEC)=-22368.235 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=25.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.484 E(kin)=4.167 temperature=0.284 | | Etotal =10.046 grad(E)=0.140 E(BOND)=12.853 E(ANGL)=4.605 | | E(DIHE)=1.544 E(IMPR)=2.307 E(VDW )=4.215 E(ELEC)=14.095 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17182.545 E(kin)=378.924 temperature=25.822 | | Etotal =-17561.469 grad(E)=8.056 E(BOND)=664.752 E(ANGL)=313.871 | | E(DIHE)=2237.994 E(IMPR)=92.628 E(VDW )=1427.572 E(ELEC)=-22329.632 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=24.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.174 E(kin)=25.040 temperature=1.706 | | Etotal =75.223 grad(E)=0.548 E(BOND)=15.874 E(ANGL)=14.241 | | E(DIHE)=2.893 E(IMPR)=3.651 E(VDW )=44.957 E(ELEC)=90.595 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=1.548 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79517 -22.75273 -4.05250 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.176 grad(E)=8.238 E(BOND)=675.903 E(ANGL)=325.125 | | E(DIHE)=2238.989 E(IMPR)=90.510 E(VDW )=1442.001 E(ELEC)=-22366.061 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=24.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.262 grad(E)=7.935 E(BOND)=672.169 E(ANGL)=321.653 | | E(DIHE)=2238.929 E(IMPR)=89.642 E(VDW )=1441.858 E(ELEC)=-22365.792 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=24.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17628.316 grad(E)=5.507 E(BOND)=643.286 E(ANGL)=296.531 | | E(DIHE)=2238.437 E(IMPR)=84.507 E(VDW )=1440.652 E(ELEC)=-22363.368 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17672.547 grad(E)=4.974 E(BOND)=611.909 E(ANGL)=279.122 | | E(DIHE)=2237.741 E(IMPR)=87.976 E(VDW )=1438.812 E(ELEC)=-22358.798 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=24.507 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.356 grad(E)=7.497 E(BOND)=591.148 E(ANGL)=272.892 | | E(DIHE)=2237.115 E(IMPR)=102.109 E(VDW )=1436.798 E(ELEC)=-22356.119 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=24.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17696.656 grad(E)=3.965 E(BOND)=597.226 E(ANGL)=274.421 | | E(DIHE)=2237.329 E(IMPR)=83.320 E(VDW )=1437.565 E(ELEC)=-22357.204 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=24.466 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17720.226 grad(E)=2.470 E(BOND)=585.897 E(ANGL)=266.815 | | E(DIHE)=2237.311 E(IMPR)=79.475 E(VDW )=1436.435 E(ELEC)=-22357.053 | | E(HARM)=0.000 E(CDIH)=6.492 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17729.881 grad(E)=2.683 E(BOND)=581.314 E(ANGL)=261.547 | | E(DIHE)=2237.380 E(IMPR)=80.266 E(VDW )=1435.296 E(ELEC)=-22356.888 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=24.338 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17741.088 grad(E)=3.461 E(BOND)=576.709 E(ANGL)=258.779 | | E(DIHE)=2236.572 E(IMPR)=81.470 E(VDW )=1433.886 E(ELEC)=-22359.031 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=24.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17741.921 grad(E)=2.684 E(BOND)=577.142 E(ANGL)=258.972 | | E(DIHE)=2236.720 E(IMPR)=79.020 E(VDW )=1434.158 E(ELEC)=-22358.584 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=24.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.465 grad(E)=2.490 E(BOND)=572.933 E(ANGL)=256.599 | | E(DIHE)=2235.972 E(IMPR)=78.325 E(VDW )=1432.328 E(ELEC)=-22362.005 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17755.680 grad(E)=2.820 E(BOND)=572.750 E(ANGL)=256.511 | | E(DIHE)=2235.873 E(IMPR)=79.237 E(VDW )=1432.088 E(ELEC)=-22362.493 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=24.277 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.208 grad(E)=2.651 E(BOND)=570.666 E(ANGL)=252.670 | | E(DIHE)=2235.870 E(IMPR)=77.888 E(VDW )=1429.614 E(ELEC)=-22367.770 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=24.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.253 grad(E)=2.802 E(BOND)=570.727 E(ANGL)=252.576 | | E(DIHE)=2235.875 E(IMPR)=78.272 E(VDW )=1429.485 E(ELEC)=-22368.078 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=24.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17776.401 grad(E)=4.281 E(BOND)=571.845 E(ANGL)=249.052 | | E(DIHE)=2236.091 E(IMPR)=83.789 E(VDW )=1427.053 E(ELEC)=-22375.544 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.215 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17779.402 grad(E)=2.523 E(BOND)=570.653 E(ANGL)=249.799 | | E(DIHE)=2235.998 E(IMPR)=77.989 E(VDW )=1427.857 E(ELEC)=-22372.834 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=24.215 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.528 grad(E)=1.802 E(BOND)=570.953 E(ANGL)=247.120 | | E(DIHE)=2235.906 E(IMPR)=76.580 E(VDW )=1426.416 E(ELEC)=-22378.390 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=24.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.242 grad(E)=2.575 E(BOND)=573.406 E(ANGL)=245.788 | | E(DIHE)=2235.891 E(IMPR)=78.691 E(VDW )=1425.203 E(ELEC)=-22383.929 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=24.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.793 grad(E)=3.099 E(BOND)=576.040 E(ANGL)=244.343 | | E(DIHE)=2235.589 E(IMPR)=80.878 E(VDW )=1423.289 E(ELEC)=-22398.338 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=24.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17807.895 grad(E)=2.844 E(BOND)=575.585 E(ANGL)=244.244 | | E(DIHE)=2235.602 E(IMPR)=80.037 E(VDW )=1423.403 E(ELEC)=-22397.191 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=24.397 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.121 grad(E)=3.422 E(BOND)=579.113 E(ANGL)=244.907 | | E(DIHE)=2235.435 E(IMPR)=82.652 E(VDW )=1422.142 E(ELEC)=-22411.110 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=24.627 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17817.665 grad(E)=2.312 E(BOND)=577.333 E(ANGL)=244.286 | | E(DIHE)=2235.466 E(IMPR)=79.375 E(VDW )=1422.399 E(ELEC)=-22407.157 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=24.557 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.844 grad(E)=1.380 E(BOND)=577.601 E(ANGL)=243.370 | | E(DIHE)=2235.542 E(IMPR)=77.073 E(VDW )=1421.805 E(ELEC)=-22413.209 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=24.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17828.828 grad(E)=1.688 E(BOND)=579.481 E(ANGL)=243.460 | | E(DIHE)=2235.649 E(IMPR)=77.396 E(VDW )=1421.535 E(ELEC)=-22417.609 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=24.746 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17835.050 grad(E)=1.699 E(BOND)=579.192 E(ANGL)=242.346 | | E(DIHE)=2235.594 E(IMPR)=77.062 E(VDW )=1421.256 E(ELEC)=-22421.440 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=24.733 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.064 grad(E)=1.779 E(BOND)=579.256 E(ANGL)=242.340 | | E(DIHE)=2235.594 E(IMPR)=77.195 E(VDW )=1421.249 E(ELEC)=-22421.625 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=24.732 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17841.096 grad(E)=2.052 E(BOND)=578.709 E(ANGL)=241.426 | | E(DIHE)=2235.247 E(IMPR)=77.425 E(VDW )=1421.137 E(ELEC)=-22425.801 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=24.630 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17841.102 grad(E)=1.986 E(BOND)=578.688 E(ANGL)=241.431 | | E(DIHE)=2235.257 E(IMPR)=77.288 E(VDW )=1421.136 E(ELEC)=-22425.669 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=24.633 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17848.632 grad(E)=1.645 E(BOND)=577.550 E(ANGL)=240.993 | | E(DIHE)=2235.048 E(IMPR)=76.221 E(VDW )=1421.081 E(ELEC)=-22430.386 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=24.502 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17849.123 grad(E)=2.085 E(BOND)=577.649 E(ANGL)=241.210 | | E(DIHE)=2235.001 E(IMPR)=76.907 E(VDW )=1421.134 E(ELEC)=-22431.932 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=24.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.184 grad(E)=2.952 E(BOND)=577.141 E(ANGL)=242.083 | | E(DIHE)=2234.880 E(IMPR)=78.869 E(VDW )=1421.546 E(ELEC)=-22438.458 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=24.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17854.493 grad(E)=1.853 E(BOND)=576.854 E(ANGL)=241.516 | | E(DIHE)=2234.911 E(IMPR)=76.388 E(VDW )=1421.343 E(ELEC)=-22436.304 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=24.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17859.418 grad(E)=1.203 E(BOND)=575.744 E(ANGL)=241.380 | | E(DIHE)=2234.793 E(IMPR)=75.870 E(VDW )=1421.568 E(ELEC)=-22439.299 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=24.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17859.549 grad(E)=1.388 E(BOND)=575.744 E(ANGL)=241.472 | | E(DIHE)=2234.778 E(IMPR)=76.217 E(VDW )=1421.632 E(ELEC)=-22439.873 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=24.209 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.372 grad(E)=1.095 E(BOND)=574.325 E(ANGL)=240.884 | | E(DIHE)=2234.854 E(IMPR)=75.471 E(VDW )=1421.689 E(ELEC)=-22441.087 | | E(HARM)=0.000 E(CDIH)=6.365 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17863.894 grad(E)=1.505 E(BOND)=573.929 E(ANGL)=240.831 | | E(DIHE)=2234.907 E(IMPR)=75.905 E(VDW )=1421.755 E(ELEC)=-22441.728 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17867.435 grad(E)=2.094 E(BOND)=572.838 E(ANGL)=240.324 | | E(DIHE)=2235.046 E(IMPR)=76.746 E(VDW )=1421.808 E(ELEC)=-22444.775 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=23.954 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17867.561 grad(E)=1.751 E(BOND)=572.907 E(ANGL)=240.329 | | E(DIHE)=2235.021 E(IMPR)=76.135 E(VDW )=1421.786 E(ELEC)=-22444.300 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=23.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17872.744 grad(E)=1.092 E(BOND)=573.034 E(ANGL)=240.124 | | E(DIHE)=2234.816 E(IMPR)=75.455 E(VDW )=1421.825 E(ELEC)=-22448.380 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=23.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17873.815 grad(E)=1.394 E(BOND)=573.899 E(ANGL)=240.510 | | E(DIHE)=2234.688 E(IMPR)=76.105 E(VDW )=1421.955 E(ELEC)=-22451.246 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=23.778 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17878.577 grad(E)=1.379 E(BOND)=575.478 E(ANGL)=240.385 | | E(DIHE)=2234.411 E(IMPR)=76.852 E(VDW )=1422.324 E(ELEC)=-22457.793 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=23.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17878.778 grad(E)=1.690 E(BOND)=576.144 E(ANGL)=240.521 | | E(DIHE)=2234.347 E(IMPR)=77.537 E(VDW )=1422.451 E(ELEC)=-22459.436 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=23.603 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17882.379 grad(E)=1.872 E(BOND)=578.952 E(ANGL)=240.402 | | E(DIHE)=2234.483 E(IMPR)=77.587 E(VDW )=1423.276 E(ELEC)=-22466.777 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=23.466 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17882.673 grad(E)=1.424 E(BOND)=578.125 E(ANGL)=240.303 | | E(DIHE)=2234.449 E(IMPR)=76.898 E(VDW )=1423.069 E(ELEC)=-22465.202 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17886.215 grad(E)=1.205 E(BOND)=577.966 E(ANGL)=239.299 | | E(DIHE)=2234.494 E(IMPR)=76.152 E(VDW )=1423.628 E(ELEC)=-22467.807 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17886.518 grad(E)=1.580 E(BOND)=578.167 E(ANGL)=239.075 | | E(DIHE)=2234.517 E(IMPR)=76.438 E(VDW )=1423.879 E(ELEC)=-22468.819 | | E(HARM)=0.000 E(CDIH)=6.746 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.198 grad(E)=1.736 E(BOND)=578.603 E(ANGL)=238.522 | | E(DIHE)=2234.281 E(IMPR)=76.476 E(VDW )=1424.797 E(ELEC)=-22472.246 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=23.543 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17889.469 grad(E)=1.281 E(BOND)=578.335 E(ANGL)=238.551 | | E(DIHE)=2234.332 E(IMPR)=75.872 E(VDW )=1424.562 E(ELEC)=-22471.453 | | E(HARM)=0.000 E(CDIH)=6.804 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17892.243 grad(E)=0.858 E(BOND)=578.414 E(ANGL)=238.433 | | E(DIHE)=2234.088 E(IMPR)=75.654 E(VDW )=1425.008 E(ELEC)=-22473.834 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=23.599 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17892.877 grad(E)=1.154 E(BOND)=578.881 E(ANGL)=238.612 | | E(DIHE)=2233.913 E(IMPR)=76.161 E(VDW )=1425.388 E(ELEC)=-22475.632 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=23.656 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17895.792 grad(E)=1.306 E(BOND)=579.045 E(ANGL)=238.441 | | E(DIHE)=2233.884 E(IMPR)=76.074 E(VDW )=1426.050 E(ELEC)=-22479.434 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=23.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17895.800 grad(E)=1.378 E(BOND)=579.090 E(ANGL)=238.456 | | E(DIHE)=2233.883 E(IMPR)=76.157 E(VDW )=1426.091 E(ELEC)=-22479.646 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=23.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.643 grad(E)=1.310 E(BOND)=578.859 E(ANGL)=238.384 | | E(DIHE)=2234.013 E(IMPR)=75.653 E(VDW )=1426.934 E(ELEC)=-22483.163 | | E(HARM)=0.000 E(CDIH)=6.817 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17898.645 grad(E)=1.274 E(BOND)=578.849 E(ANGL)=238.375 | | E(DIHE)=2234.009 E(IMPR)=75.619 E(VDW )=1426.909 E(ELEC)=-22483.069 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=23.858 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.811 grad(E)=0.847 E(BOND)=577.361 E(ANGL)=238.188 | | E(DIHE)=2233.918 E(IMPR)=75.200 E(VDW )=1427.626 E(ELEC)=-22484.430 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=23.936 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17902.119 grad(E)=1.079 E(BOND)=577.034 E(ANGL)=238.327 | | E(DIHE)=2233.889 E(IMPR)=75.472 E(VDW )=1427.964 E(ELEC)=-22485.003 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=23.971 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17904.293 grad(E)=1.296 E(BOND)=575.498 E(ANGL)=238.272 | | E(DIHE)=2233.758 E(IMPR)=75.599 E(VDW )=1428.747 E(ELEC)=-22486.137 | | E(HARM)=0.000 E(CDIH)=5.935 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17904.329 grad(E)=1.143 E(BOND)=575.604 E(ANGL)=238.236 | | E(DIHE)=2233.771 E(IMPR)=75.426 E(VDW )=1428.653 E(ELEC)=-22486.010 | | E(HARM)=0.000 E(CDIH)=5.965 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17905.984 grad(E)=1.267 E(BOND)=575.323 E(ANGL)=238.375 | | E(DIHE)=2234.092 E(IMPR)=74.734 E(VDW )=1429.470 E(ELEC)=-22488.302 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=24.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17906.095 grad(E)=0.986 E(BOND)=575.292 E(ANGL)=238.278 | | E(DIHE)=2234.026 E(IMPR)=74.602 E(VDW )=1429.298 E(ELEC)=-22487.843 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=24.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17907.909 grad(E)=0.749 E(BOND)=575.565 E(ANGL)=238.083 | | E(DIHE)=2234.247 E(IMPR)=73.965 E(VDW )=1429.808 E(ELEC)=-22490.042 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=24.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17908.207 grad(E)=1.044 E(BOND)=575.919 E(ANGL)=238.100 | | E(DIHE)=2234.388 E(IMPR)=74.006 E(VDW )=1430.132 E(ELEC)=-22491.359 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=23.999 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17910.085 grad(E)=1.347 E(BOND)=576.878 E(ANGL)=237.984 | | E(DIHE)=2234.384 E(IMPR)=74.603 E(VDW )=1430.987 E(ELEC)=-22495.005 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=23.918 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17910.108 grad(E)=1.208 E(BOND)=576.745 E(ANGL)=237.966 | | E(DIHE)=2234.383 E(IMPR)=74.410 E(VDW )=1430.898 E(ELEC)=-22494.643 | | E(HARM)=0.000 E(CDIH)=6.207 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17912.210 grad(E)=0.936 E(BOND)=577.557 E(ANGL)=237.675 | | E(DIHE)=2234.426 E(IMPR)=74.356 E(VDW )=1431.786 E(ELEC)=-22497.614 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=23.838 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17912.233 grad(E)=1.036 E(BOND)=577.701 E(ANGL)=237.674 | | E(DIHE)=2234.432 E(IMPR)=74.479 E(VDW )=1431.896 E(ELEC)=-22497.964 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=23.828 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17914.021 grad(E)=0.912 E(BOND)=577.846 E(ANGL)=236.730 | | E(DIHE)=2234.581 E(IMPR)=74.407 E(VDW )=1432.701 E(ELEC)=-22499.973 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=23.757 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17914.058 grad(E)=1.049 E(BOND)=577.924 E(ANGL)=236.613 | | E(DIHE)=2234.607 E(IMPR)=74.549 E(VDW )=1432.840 E(ELEC)=-22500.303 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=23.746 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17915.777 grad(E)=0.922 E(BOND)=578.297 E(ANGL)=235.865 | | E(DIHE)=2234.652 E(IMPR)=74.406 E(VDW )=1433.895 E(ELEC)=-22502.990 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=23.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17915.783 grad(E)=0.871 E(BOND)=578.254 E(ANGL)=235.892 | | E(DIHE)=2234.649 E(IMPR)=74.357 E(VDW )=1433.836 E(ELEC)=-22502.845 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=23.666 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.510 grad(E)=0.625 E(BOND)=578.522 E(ANGL)=236.010 | | E(DIHE)=2234.626 E(IMPR)=74.194 E(VDW )=1434.672 E(ELEC)=-22505.289 | | E(HARM)=0.000 E(CDIH)=6.155 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.958 grad(E)=0.885 E(BOND)=579.065 E(ANGL)=236.316 | | E(DIHE)=2234.617 E(IMPR)=74.444 E(VDW )=1435.401 E(ELEC)=-22507.314 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=23.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-17919.398 grad(E)=1.481 E(BOND)=579.316 E(ANGL)=236.068 | | E(DIHE)=2234.746 E(IMPR)=74.987 E(VDW )=1437.190 E(ELEC)=-22511.161 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17919.584 grad(E)=1.084 E(BOND)=579.140 E(ANGL)=236.054 | | E(DIHE)=2234.709 E(IMPR)=74.513 E(VDW )=1436.723 E(ELEC)=-22510.191 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=23.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17921.089 grad(E)=0.899 E(BOND)=578.866 E(ANGL)=235.606 | | E(DIHE)=2234.912 E(IMPR)=74.099 E(VDW )=1438.135 E(ELEC)=-22512.396 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=23.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17921.097 grad(E)=0.833 E(BOND)=578.862 E(ANGL)=235.622 | | E(DIHE)=2234.897 E(IMPR)=74.058 E(VDW )=1438.035 E(ELEC)=-22512.244 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=23.366 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.458 grad(E)=0.594 E(BOND)=578.049 E(ANGL)=235.228 | | E(DIHE)=2234.976 E(IMPR)=73.817 E(VDW )=1438.777 E(ELEC)=-22513.014 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=23.322 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.967 grad(E)=0.845 E(BOND)=577.458 E(ANGL)=235.012 | | E(DIHE)=2235.073 E(IMPR)=73.964 E(VDW )=1439.619 E(ELEC)=-22513.849 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=23.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17923.892 grad(E)=1.488 E(BOND)=576.604 E(ANGL)=235.455 | | E(DIHE)=2235.097 E(IMPR)=74.931 E(VDW )=1441.421 E(ELEC)=-22516.645 | | E(HARM)=0.000 E(CDIH)=6.030 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17924.209 grad(E)=0.947 E(BOND)=576.772 E(ANGL)=235.228 | | E(DIHE)=2235.085 E(IMPR)=74.201 E(VDW )=1440.802 E(ELEC)=-22515.708 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=23.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.529 grad(E)=0.776 E(BOND)=576.548 E(ANGL)=235.566 | | E(DIHE)=2235.064 E(IMPR)=74.288 E(VDW )=1441.993 E(ELEC)=-22518.193 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=23.216 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17925.534 grad(E)=0.825 E(BOND)=576.553 E(ANGL)=235.601 | | E(DIHE)=2235.063 E(IMPR)=74.340 E(VDW )=1442.074 E(ELEC)=-22518.358 | | E(HARM)=0.000 E(CDIH)=5.978 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17926.564 grad(E)=0.846 E(BOND)=576.492 E(ANGL)=235.461 | | E(DIHE)=2235.105 E(IMPR)=74.404 E(VDW )=1442.941 E(ELEC)=-22520.457 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=23.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17926.564 grad(E)=0.867 E(BOND)=576.494 E(ANGL)=235.460 | | E(DIHE)=2235.107 E(IMPR)=74.423 E(VDW )=1442.964 E(ELEC)=-22520.510 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=23.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.803 grad(E)=0.637 E(BOND)=576.475 E(ANGL)=235.117 | | E(DIHE)=2235.127 E(IMPR)=74.181 E(VDW )=1443.743 E(ELEC)=-22522.294 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17927.855 grad(E)=0.767 E(BOND)=576.535 E(ANGL)=235.073 | | E(DIHE)=2235.134 E(IMPR)=74.258 E(VDW )=1443.946 E(ELEC)=-22522.743 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=23.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17929.215 grad(E)=0.559 E(BOND)=576.511 E(ANGL)=234.871 | | E(DIHE)=2234.835 E(IMPR)=74.273 E(VDW )=1444.680 E(ELEC)=-22524.026 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=23.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17929.402 grad(E)=0.753 E(BOND)=576.658 E(ANGL)=234.873 | | E(DIHE)=2234.683 E(IMPR)=74.504 E(VDW )=1445.088 E(ELEC)=-22524.708 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=23.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-17930.700 grad(E)=1.020 E(BOND)=577.178 E(ANGL)=235.046 | | E(DIHE)=2234.550 E(IMPR)=74.376 E(VDW )=1446.376 E(ELEC)=-22527.795 | | E(HARM)=0.000 E(CDIH)=6.218 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17930.722 grad(E)=0.900 E(BOND)=577.079 E(ANGL)=234.997 | | E(DIHE)=2234.563 E(IMPR)=74.299 E(VDW )=1446.224 E(ELEC)=-22527.444 | | E(HARM)=0.000 E(CDIH)=6.214 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17931.625 grad(E)=1.020 E(BOND)=577.959 E(ANGL)=235.296 | | E(DIHE)=2234.485 E(IMPR)=74.291 E(VDW )=1447.406 E(ELEC)=-22530.946 | | E(HARM)=0.000 E(CDIH)=6.487 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17931.725 grad(E)=0.744 E(BOND)=577.695 E(ANGL)=235.186 | | E(DIHE)=2234.502 E(IMPR)=74.081 E(VDW )=1447.116 E(ELEC)=-22530.107 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.740 grad(E)=0.514 E(BOND)=578.148 E(ANGL)=235.356 | | E(DIHE)=2234.417 E(IMPR)=73.915 E(VDW )=1447.691 E(ELEC)=-22532.163 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=23.410 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.057 grad(E)=0.709 E(BOND)=578.794 E(ANGL)=235.645 | | E(DIHE)=2234.343 E(IMPR)=74.029 E(VDW )=1448.258 E(ELEC)=-22534.117 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=23.436 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17934.149 grad(E)=0.876 E(BOND)=579.212 E(ANGL)=235.485 | | E(DIHE)=2234.184 E(IMPR)=74.338 E(VDW )=1449.303 E(ELEC)=-22536.455 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=23.493 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17934.159 grad(E)=0.798 E(BOND)=579.151 E(ANGL)=235.483 | | E(DIHE)=2234.197 E(IMPR)=74.252 E(VDW )=1449.210 E(ELEC)=-22536.253 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=23.488 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.259 grad(E)=0.775 E(BOND)=578.803 E(ANGL)=235.010 | | E(DIHE)=2234.030 E(IMPR)=74.425 E(VDW )=1450.198 E(ELEC)=-22537.527 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=23.573 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17935.259 grad(E)=0.774 E(BOND)=578.803 E(ANGL)=235.010 | | E(DIHE)=2234.031 E(IMPR)=74.423 E(VDW )=1450.197 E(ELEC)=-22537.525 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=23.573 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.373 grad(E)=0.748 E(BOND)=578.247 E(ANGL)=234.745 | | E(DIHE)=2234.087 E(IMPR)=74.190 E(VDW )=1451.272 E(ELEC)=-22539.059 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=23.676 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17936.381 grad(E)=0.816 E(BOND)=578.215 E(ANGL)=234.734 | | E(DIHE)=2234.093 E(IMPR)=74.223 E(VDW )=1451.378 E(ELEC)=-22539.206 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=23.686 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.199 grad(E)=1.021 E(BOND)=577.950 E(ANGL)=234.966 | | E(DIHE)=2234.079 E(IMPR)=74.420 E(VDW )=1452.610 E(ELEC)=-22541.589 | | E(HARM)=0.000 E(CDIH)=6.573 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.264 grad(E)=0.784 E(BOND)=577.967 E(ANGL)=234.886 | | E(DIHE)=2234.081 E(IMPR)=74.218 E(VDW )=1452.343 E(ELEC)=-22541.082 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=23.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17938.261 grad(E)=0.535 E(BOND)=577.948 E(ANGL)=235.262 | | E(DIHE)=2233.936 E(IMPR)=74.272 E(VDW )=1453.241 E(ELEC)=-22543.131 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=23.817 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17938.313 grad(E)=0.651 E(BOND)=577.999 E(ANGL)=235.410 | | E(DIHE)=2233.898 E(IMPR)=74.410 E(VDW )=1453.503 E(ELEC)=-22543.713 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=23.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.187 grad(E)=0.611 E(BOND)=577.894 E(ANGL)=235.445 | | E(DIHE)=2233.991 E(IMPR)=74.184 E(VDW )=1454.369 E(ELEC)=-22545.263 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=23.838 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17939.232 grad(E)=0.760 E(BOND)=577.918 E(ANGL)=235.489 | | E(DIHE)=2234.019 E(IMPR)=74.225 E(VDW )=1454.617 E(ELEC)=-22545.698 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=23.840 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.924 grad(E)=0.815 E(BOND)=577.780 E(ANGL)=235.146 | | E(DIHE)=2234.216 E(IMPR)=74.066 E(VDW )=1455.841 E(ELEC)=-22547.280 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17939.969 grad(E)=0.636 E(BOND)=577.776 E(ANGL)=235.191 | | E(DIHE)=2234.176 E(IMPR)=73.977 E(VDW )=1455.596 E(ELEC)=-22546.968 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=23.829 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17940.771 grad(E)=0.463 E(BOND)=577.613 E(ANGL)=234.788 | | E(DIHE)=2234.191 E(IMPR)=73.947 E(VDW )=1456.412 E(ELEC)=-22548.030 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17941.153 grad(E)=0.668 E(BOND)=577.643 E(ANGL)=234.407 | | E(DIHE)=2234.218 E(IMPR)=74.147 E(VDW )=1457.504 E(ELEC)=-22549.421 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=23.777 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17941.705 grad(E)=1.219 E(BOND)=578.419 E(ANGL)=234.582 | | E(DIHE)=2234.319 E(IMPR)=74.902 E(VDW )=1459.450 E(ELEC)=-22553.532 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=23.684 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17941.925 grad(E)=0.761 E(BOND)=578.078 E(ANGL)=234.470 | | E(DIHE)=2234.281 E(IMPR)=74.364 E(VDW )=1458.765 E(ELEC)=-22552.102 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=23.715 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17942.860 grad(E)=0.523 E(BOND)=578.643 E(ANGL)=234.797 | | E(DIHE)=2234.364 E(IMPR)=74.298 E(VDW )=1460.058 E(ELEC)=-22555.070 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17942.904 grad(E)=0.632 E(BOND)=578.851 E(ANGL)=234.925 | | E(DIHE)=2234.388 E(IMPR)=74.380 E(VDW )=1460.410 E(ELEC)=-22555.865 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=23.626 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17943.766 grad(E)=0.520 E(BOND)=579.051 E(ANGL)=234.895 | | E(DIHE)=2234.440 E(IMPR)=74.226 E(VDW )=1461.637 E(ELEC)=-22558.069 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=23.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17943.846 grad(E)=0.686 E(BOND)=579.204 E(ANGL)=234.927 | | E(DIHE)=2234.467 E(IMPR)=74.302 E(VDW )=1462.146 E(ELEC)=-22558.970 | | E(HARM)=0.000 E(CDIH)=6.529 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17944.647 grad(E)=0.812 E(BOND)=579.296 E(ANGL)=234.619 | | E(DIHE)=2234.441 E(IMPR)=74.486 E(VDW )=1463.876 E(ELEC)=-22561.408 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=23.483 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17944.665 grad(E)=0.701 E(BOND)=579.257 E(ANGL)=234.642 | | E(DIHE)=2234.444 E(IMPR)=74.389 E(VDW )=1463.649 E(ELEC)=-22561.092 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=23.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.485 grad(E)=0.674 E(BOND)=579.437 E(ANGL)=234.442 | | E(DIHE)=2234.476 E(IMPR)=74.448 E(VDW )=1465.137 E(ELEC)=-22563.355 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=23.432 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17945.485 grad(E)=0.674 E(BOND)=579.438 E(ANGL)=234.442 | | E(DIHE)=2234.476 E(IMPR)=74.448 E(VDW )=1465.137 E(ELEC)=-22563.355 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=23.432 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.216 grad(E)=0.785 E(BOND)=579.789 E(ANGL)=234.502 | | E(DIHE)=2234.506 E(IMPR)=74.363 E(VDW )=1466.550 E(ELEC)=-22565.836 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=23.368 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17946.217 grad(E)=0.757 E(BOND)=579.771 E(ANGL)=234.496 | | E(DIHE)=2234.505 E(IMPR)=74.349 E(VDW )=1466.498 E(ELEC)=-22565.747 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=23.370 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.038 grad(E)=0.539 E(BOND)=580.080 E(ANGL)=234.683 | | E(DIHE)=2234.466 E(IMPR)=74.026 E(VDW )=1467.817 E(ELEC)=-22568.046 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=23.311 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17947.051 grad(E)=0.604 E(BOND)=580.146 E(ANGL)=234.724 | | E(DIHE)=2234.461 E(IMPR)=74.038 E(VDW )=1468.002 E(ELEC)=-22568.364 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=23.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.846 grad(E)=0.424 E(BOND)=579.829 E(ANGL)=234.742 | | E(DIHE)=2234.405 E(IMPR)=73.929 E(VDW )=1468.849 E(ELEC)=-22569.502 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.109 grad(E)=0.593 E(BOND)=579.698 E(ANGL)=234.882 | | E(DIHE)=2234.355 E(IMPR)=74.005 E(VDW )=1469.707 E(ELEC)=-22570.627 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=23.261 | | 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= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-17948.475 grad(E)=1.166 E(BOND)=578.627 E(ANGL)=234.922 | | E(DIHE)=2234.315 E(IMPR)=74.661 E(VDW )=1471.159 E(ELEC)=-22571.931 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=23.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0002 ----------------------- | Etotal =-17948.730 grad(E)=0.672 E(BOND)=578.971 E(ANGL)=234.856 | | E(DIHE)=2234.328 E(IMPR)=74.147 E(VDW )=1470.585 E(ELEC)=-22571.424 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=23.271 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17949.406 grad(E)=0.518 E(BOND)=578.409 E(ANGL)=234.764 | | E(DIHE)=2234.317 E(IMPR)=74.213 E(VDW )=1471.425 E(ELEC)=-22572.350 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=23.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.412 grad(E)=0.564 E(BOND)=578.370 E(ANGL)=234.764 | | E(DIHE)=2234.316 E(IMPR)=74.252 E(VDW )=1471.507 E(ELEC)=-22572.439 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=23.304 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.062 grad(E)=0.442 E(BOND)=578.430 E(ANGL)=234.712 | | E(DIHE)=2234.296 E(IMPR)=74.254 E(VDW )=1472.153 E(ELEC)=-22573.797 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=23.330 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17950.156 grad(E)=0.611 E(BOND)=578.533 E(ANGL)=234.730 | | E(DIHE)=2234.287 E(IMPR)=74.390 E(VDW )=1472.516 E(ELEC)=-22574.543 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17950.772 grad(E)=0.701 E(BOND)=578.948 E(ANGL)=234.841 | | E(DIHE)=2234.095 E(IMPR)=74.669 E(VDW )=1473.605 E(ELEC)=-22576.835 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17950.791 grad(E)=0.591 E(BOND)=578.864 E(ANGL)=234.809 | | E(DIHE)=2234.123 E(IMPR)=74.561 E(VDW )=1473.443 E(ELEC)=-22576.498 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=23.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.501 grad(E)=0.465 E(BOND)=578.916 E(ANGL)=234.737 | | E(DIHE)=2234.092 E(IMPR)=74.447 E(VDW )=1474.391 E(ELEC)=-22577.934 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=23.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17951.530 grad(E)=0.561 E(BOND)=578.969 E(ANGL)=234.742 | | E(DIHE)=2234.085 E(IMPR)=74.493 E(VDW )=1474.628 E(ELEC)=-22578.286 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=23.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17952.245 grad(E)=0.560 E(BOND)=578.805 E(ANGL)=234.246 | | E(DIHE)=2234.128 E(IMPR)=74.312 E(VDW )=1475.696 E(ELEC)=-22579.401 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=23.452 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17952.249 grad(E)=0.603 E(BOND)=578.805 E(ANGL)=234.216 | | E(DIHE)=2234.132 E(IMPR)=74.325 E(VDW )=1475.781 E(ELEC)=-22579.489 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=23.456 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17952.680 grad(E)=0.912 E(BOND)=579.171 E(ANGL)=233.867 | | E(DIHE)=2234.210 E(IMPR)=74.336 E(VDW )=1476.752 E(ELEC)=-22581.135 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=23.518 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17952.762 grad(E)=0.628 E(BOND)=579.031 E(ANGL)=233.943 | | E(DIHE)=2234.187 E(IMPR)=74.192 E(VDW )=1476.471 E(ELEC)=-22580.666 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=23.500 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.376 grad(E)=0.429 E(BOND)=579.619 E(ANGL)=233.934 | | E(DIHE)=2234.172 E(IMPR)=73.961 E(VDW )=1477.070 E(ELEC)=-22582.225 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=23.543 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17953.400 grad(E)=0.512 E(BOND)=579.796 E(ANGL)=233.952 | | E(DIHE)=2234.169 E(IMPR)=73.970 E(VDW )=1477.218 E(ELEC)=-22582.603 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=23.554 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.915 grad(E)=0.510 E(BOND)=580.233 E(ANGL)=234.088 | | E(DIHE)=2234.086 E(IMPR)=73.936 E(VDW )=1477.656 E(ELEC)=-22583.990 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=23.580 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17953.939 grad(E)=0.632 E(BOND)=580.377 E(ANGL)=234.142 | | E(DIHE)=2234.065 E(IMPR)=73.994 E(VDW )=1477.777 E(ELEC)=-22584.364 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=23.587 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.444 grad(E)=0.541 E(BOND)=580.730 E(ANGL)=234.282 | | E(DIHE)=2234.056 E(IMPR)=73.860 E(VDW )=1478.307 E(ELEC)=-22585.809 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=23.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.446 grad(E)=0.508 E(BOND)=580.702 E(ANGL)=234.270 | | E(DIHE)=2234.056 E(IMPR)=73.848 E(VDW )=1478.276 E(ELEC)=-22585.725 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=23.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.937 grad(E)=0.372 E(BOND)=580.384 E(ANGL)=234.081 | | E(DIHE)=2234.131 E(IMPR)=73.722 E(VDW )=1478.526 E(ELEC)=-22585.966 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=23.633 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17955.094 grad(E)=0.541 E(BOND)=580.172 E(ANGL)=233.958 | | E(DIHE)=2234.207 E(IMPR)=73.743 E(VDW )=1478.776 E(ELEC)=-22586.195 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17955.502 grad(E)=0.776 E(BOND)=579.664 E(ANGL)=233.802 | | E(DIHE)=2234.245 E(IMPR)=73.817 E(VDW )=1479.154 E(ELEC)=-22586.286 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=23.678 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17955.567 grad(E)=0.547 E(BOND)=579.767 E(ANGL)=233.822 | | E(DIHE)=2234.234 E(IMPR)=73.683 E(VDW )=1479.049 E(ELEC)=-22586.263 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=23.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.131 grad(E)=0.420 E(BOND)=579.673 E(ANGL)=233.874 | | E(DIHE)=2234.104 E(IMPR)=73.606 E(VDW )=1479.291 E(ELEC)=-22586.709 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=23.675 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.152 grad(E)=0.503 E(BOND)=579.681 E(ANGL)=233.906 | | E(DIHE)=2234.073 E(IMPR)=73.645 E(VDW )=1479.351 E(ELEC)=-22586.814 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=23.676 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17956.693 grad(E)=0.483 E(BOND)=579.808 E(ANGL)=233.842 | | E(DIHE)=2233.990 E(IMPR)=73.650 E(VDW )=1479.550 E(ELEC)=-22587.667 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=23.666 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17956.697 grad(E)=0.526 E(BOND)=579.832 E(ANGL)=233.844 | | E(DIHE)=2233.983 E(IMPR)=73.673 E(VDW )=1479.569 E(ELEC)=-22587.745 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=23.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17957.041 grad(E)=0.683 E(BOND)=580.024 E(ANGL)=233.846 | | E(DIHE)=2233.997 E(IMPR)=73.710 E(VDW )=1479.769 E(ELEC)=-22588.652 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=23.655 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17957.095 grad(E)=0.478 E(BOND)=579.944 E(ANGL)=233.828 | | E(DIHE)=2233.992 E(IMPR)=73.604 E(VDW )=1479.713 E(ELEC)=-22588.408 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=23.658 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.561 grad(E)=0.335 E(BOND)=579.809 E(ANGL)=233.758 | | E(DIHE)=2233.879 E(IMPR)=73.688 E(VDW )=1479.796 E(ELEC)=-22588.614 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=23.658 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17957.654 grad(E)=0.460 E(BOND)=579.790 E(ANGL)=233.758 | | E(DIHE)=2233.803 E(IMPR)=73.839 E(VDW )=1479.858 E(ELEC)=-22588.752 | | E(HARM)=0.000 E(CDIH)=6.390 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17958.015 grad(E)=0.781 E(BOND)=579.674 E(ANGL)=233.660 | | E(DIHE)=2233.603 E(IMPR)=74.088 E(VDW )=1480.107 E(ELEC)=-22589.172 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=23.655 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17958.050 grad(E)=0.592 E(BOND)=579.677 E(ANGL)=233.668 | | E(DIHE)=2233.649 E(IMPR)=73.954 E(VDW )=1480.048 E(ELEC)=-22589.077 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=23.656 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.493 grad(E)=0.398 E(BOND)=579.775 E(ANGL)=233.640 | | E(DIHE)=2233.544 E(IMPR)=73.844 E(VDW )=1480.286 E(ELEC)=-22589.673 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=23.647 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17958.499 grad(E)=0.444 E(BOND)=579.801 E(ANGL)=233.645 | | E(DIHE)=2233.530 E(IMPR)=73.859 E(VDW )=1480.319 E(ELEC)=-22589.753 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=23.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.883 grad(E)=0.338 E(BOND)=579.994 E(ANGL)=233.631 | | E(DIHE)=2233.563 E(IMPR)=73.750 E(VDW )=1480.515 E(ELEC)=-22590.446 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=23.631 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.024 grad(E)=0.515 E(BOND)=580.276 E(ANGL)=233.667 | | E(DIHE)=2233.601 E(IMPR)=73.765 E(VDW )=1480.731 E(ELEC)=-22591.188 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=23.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17959.326 grad(E)=0.734 E(BOND)=580.680 E(ANGL)=233.678 | | E(DIHE)=2233.720 E(IMPR)=73.674 E(VDW )=1481.220 E(ELEC)=-22592.347 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=23.583 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17959.393 grad(E)=0.491 E(BOND)=580.532 E(ANGL)=233.657 | | E(DIHE)=2233.684 E(IMPR)=73.595 E(VDW )=1481.072 E(ELEC)=-22592.002 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=23.593 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.821 grad(E)=0.363 E(BOND)=580.492 E(ANGL)=233.487 | | E(DIHE)=2233.673 E(IMPR)=73.498 E(VDW )=1481.381 E(ELEC)=-22592.369 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=23.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.856 grad(E)=0.464 E(BOND)=580.510 E(ANGL)=233.444 | | E(DIHE)=2233.670 E(IMPR)=73.529 E(VDW )=1481.500 E(ELEC)=-22592.507 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=23.557 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17960.269 grad(E)=0.500 E(BOND)=580.271 E(ANGL)=233.141 | | E(DIHE)=2233.616 E(IMPR)=73.564 E(VDW )=1481.868 E(ELEC)=-22592.745 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=23.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17960.269 grad(E)=0.498 E(BOND)=580.272 E(ANGL)=233.142 | | E(DIHE)=2233.616 E(IMPR)=73.563 E(VDW )=1481.866 E(ELEC)=-22592.744 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=23.515 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.687 grad(E)=0.423 E(BOND)=580.160 E(ANGL)=232.955 | | E(DIHE)=2233.600 E(IMPR)=73.618 E(VDW )=1482.262 E(ELEC)=-22593.297 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=23.465 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17960.687 grad(E)=0.428 E(BOND)=580.159 E(ANGL)=232.953 | | E(DIHE)=2233.600 E(IMPR)=73.622 E(VDW )=1482.267 E(ELEC)=-22593.304 | | E(HARM)=0.000 E(CDIH)=6.551 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.103 grad(E)=0.313 E(BOND)=580.147 E(ANGL)=233.033 | | E(DIHE)=2233.614 E(IMPR)=73.672 E(VDW )=1482.582 E(ELEC)=-22594.054 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=23.433 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17961.159 grad(E)=0.422 E(BOND)=580.189 E(ANGL)=233.108 | | E(DIHE)=2233.622 E(IMPR)=73.771 E(VDW )=1482.751 E(ELEC)=-22594.446 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=23.417 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17961.547 grad(E)=0.581 E(BOND)=579.943 E(ANGL)=233.080 | | E(DIHE)=2233.537 E(IMPR)=73.836 E(VDW )=1483.232 E(ELEC)=-22595.079 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17961.556 grad(E)=0.502 E(BOND)=579.961 E(ANGL)=233.074 | | E(DIHE)=2233.547 E(IMPR)=73.794 E(VDW )=1483.168 E(ELEC)=-22594.997 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.835 grad(E)=0.579 E(BOND)=579.641 E(ANGL)=232.908 | | E(DIHE)=2233.484 E(IMPR)=73.730 E(VDW )=1483.580 E(ELEC)=-22595.182 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=23.377 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17961.862 grad(E)=0.431 E(BOND)=579.699 E(ANGL)=232.935 | | E(DIHE)=2233.498 E(IMPR)=73.684 E(VDW )=1483.484 E(ELEC)=-22595.140 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=23.381 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.183 grad(E)=0.318 E(BOND)=579.483 E(ANGL)=232.741 | | E(DIHE)=2233.453 E(IMPR)=73.661 E(VDW )=1483.696 E(ELEC)=-22595.189 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=23.366 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17962.251 grad(E)=0.451 E(BOND)=579.370 E(ANGL)=232.630 | | E(DIHE)=2233.422 E(IMPR)=73.729 E(VDW )=1483.851 E(ELEC)=-22595.223 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=23.355 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17962.531 grad(E)=0.603 E(BOND)=579.470 E(ANGL)=232.580 | | E(DIHE)=2233.437 E(IMPR)=73.874 E(VDW )=1484.173 E(ELEC)=-22595.936 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=23.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17962.555 grad(E)=0.460 E(BOND)=579.433 E(ANGL)=232.581 | | E(DIHE)=2233.433 E(IMPR)=73.784 E(VDW )=1484.101 E(ELEC)=-22595.781 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=23.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.913 grad(E)=0.368 E(BOND)=579.798 E(ANGL)=232.693 | | E(DIHE)=2233.492 E(IMPR)=73.710 E(VDW )=1484.335 E(ELEC)=-22596.783 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=23.325 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17962.924 grad(E)=0.436 E(BOND)=579.892 E(ANGL)=232.727 | | E(DIHE)=2233.504 E(IMPR)=73.730 E(VDW )=1484.386 E(ELEC)=-22596.997 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=23.323 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.248 grad(E)=0.460 E(BOND)=580.330 E(ANGL)=232.733 | | E(DIHE)=2233.373 E(IMPR)=73.786 E(VDW )=1484.704 E(ELEC)=-22598.053 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=23.323 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17963.248 grad(E)=0.448 E(BOND)=580.316 E(ANGL)=232.732 | | E(DIHE)=2233.376 E(IMPR)=73.779 E(VDW )=1484.696 E(ELEC)=-22598.025 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=23.323 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.601 grad(E)=0.369 E(BOND)=580.480 E(ANGL)=232.604 | | E(DIHE)=2233.207 E(IMPR)=73.863 E(VDW )=1484.972 E(ELEC)=-22598.641 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=23.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17963.603 grad(E)=0.403 E(BOND)=580.503 E(ANGL)=232.596 | | E(DIHE)=2233.191 E(IMPR)=73.889 E(VDW )=1485.000 E(ELEC)=-22598.702 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=23.338 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.977 grad(E)=0.288 E(BOND)=580.382 E(ANGL)=232.465 | | E(DIHE)=2233.123 E(IMPR)=73.852 E(VDW )=1485.195 E(ELEC)=-22598.897 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=23.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17964.015 grad(E)=0.374 E(BOND)=580.366 E(ANGL)=232.432 | | E(DIHE)=2233.095 E(IMPR)=73.893 E(VDW )=1485.283 E(ELEC)=-22598.981 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=23.370 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17964.433 grad(E)=0.342 E(BOND)=580.418 E(ANGL)=232.412 | | E(DIHE)=2233.004 E(IMPR)=73.882 E(VDW )=1485.428 E(ELEC)=-22599.550 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=23.395 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17964.445 grad(E)=0.406 E(BOND)=580.456 E(ANGL)=232.424 | | E(DIHE)=2232.985 E(IMPR)=73.907 E(VDW )=1485.460 E(ELEC)=-22599.667 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=23.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17964.572 grad(E)=0.808 E(BOND)=580.664 E(ANGL)=232.668 | | E(DIHE)=2232.910 E(IMPR)=74.120 E(VDW )=1485.547 E(ELEC)=-22600.481 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=23.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17964.698 grad(E)=0.442 E(BOND)=580.549 E(ANGL)=232.547 | | E(DIHE)=2232.940 E(IMPR)=73.907 E(VDW )=1485.509 E(ELEC)=-22600.145 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=23.417 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.019 grad(E)=0.284 E(BOND)=580.608 E(ANGL)=232.686 | | E(DIHE)=2232.897 E(IMPR)=73.879 E(VDW )=1485.501 E(ELEC)=-22600.568 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=23.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17965.046 grad(E)=0.354 E(BOND)=580.661 E(ANGL)=232.758 | | E(DIHE)=2232.881 E(IMPR)=73.911 E(VDW )=1485.500 E(ELEC)=-22600.727 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=23.432 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.322 grad(E)=0.338 E(BOND)=580.439 E(ANGL)=232.659 | | E(DIHE)=2232.924 E(IMPR)=73.860 E(VDW )=1485.439 E(ELEC)=-22600.626 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=23.431 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17965.339 grad(E)=0.430 E(BOND)=580.386 E(ANGL)=232.640 | | E(DIHE)=2232.938 E(IMPR)=73.883 E(VDW )=1485.421 E(ELEC)=-22600.594 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=23.430 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17965.613 grad(E)=0.395 E(BOND)=580.101 E(ANGL)=232.493 | | E(DIHE)=2232.990 E(IMPR)=73.769 E(VDW )=1485.336 E(ELEC)=-22600.322 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=23.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17965.614 grad(E)=0.371 E(BOND)=580.115 E(ANGL)=232.499 | | E(DIHE)=2232.987 E(IMPR)=73.765 E(VDW )=1485.341 E(ELEC)=-22600.338 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.809 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.359 E(NOE)= 6.443 NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.462 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.232 E(NOE)= 2.693 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.809 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.359 E(NOE)= 6.443 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.713 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.133 E(NOE)= 0.878 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.166 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 511 ========== set-i-atoms 17 LYS HA set-j-atoms 19 SER HN R= 3.822 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.411 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.181 E(NOE)= 1.644 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.700 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.120 E(NOE)= 0.716 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.462 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.232 E(NOE)= 2.693 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.809 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.359 E(NOE)= 6.443 ========== spectrum 1 restraint 912 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.808 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.168 E(NOE)= 1.407 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 8 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 8 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.194207E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.293 Energy= 0.012 C= 1.000 Equil= 28.000 Delta= -6.293 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.876 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.876155 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 34 C | 35 N ) 1.394 1.341 0.053 0.701 250.000 ( 43 C | 44 N ) 1.276 1.329 -0.053 0.705 250.000 ( 50 N | 50 CA ) 1.405 1.458 -0.053 0.715 250.000 ( 56 C | 57 N ) 1.277 1.329 -0.052 0.664 250.000 ( 76 C | 77 N ) 1.274 1.329 -0.055 0.760 250.000 ( 85 C | 86 N ) 1.277 1.329 -0.052 0.669 250.000 ( 89 C | 90 N ) 1.272 1.329 -0.057 0.820 250.000 ( 95 CA | 95 CB ) 1.602 1.540 0.062 0.956 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188398E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ2 ) 115.065 109.469 5.596 0.477 50.000 ( 22 N | 22 CA | 22 C ) 105.435 111.140 -5.705 2.478 250.000 ( 45 N | 45 CA | 45 CB ) 105.139 110.476 -5.337 2.169 250.000 ( 44 C | 45 N | 45 CA ) 127.593 121.654 5.939 2.686 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.878 120.002 -5.123 0.400 50.000 ( 50 HN | 50 N | 50 CA ) 110.437 119.237 -8.799 1.179 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.858 120.002 -5.144 0.403 50.000 ( 63 N | 63 CA | 63 C ) 105.157 111.140 -5.983 2.726 250.000 ( 64 CB | 64 OG1 | 64 HG1 ) 104.386 109.500 -5.114 0.398 50.000 ( 76 HN | 76 N | 76 CA ) 124.240 119.237 5.003 0.381 50.000 ( 76 N | 76 CA | 76 HA ) 99.676 108.051 -8.375 1.068 50.000 ( 76 N | 76 CA | 76 CB ) 115.660 110.476 5.184 2.047 250.000 ( 76 N | 76 CA | 76 C ) 117.632 111.140 6.493 3.210 250.000 ( 76 HA | 76 CA | 76 C ) 99.772 108.991 -9.219 1.294 50.000 ( 75 C | 76 N | 76 HN ) 111.955 119.249 -7.294 0.810 50.000 ( 77 C | 78 N | 78 HN ) 113.545 119.249 -5.704 0.496 50.000 ( 89 N | 89 CA | 89 C ) 104.795 111.140 -6.345 3.066 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.084 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08392 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -173.854 180.000 -6.146 1.151 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.051 180.000 6.949 1.471 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.752 180.000 -5.248 0.839 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.681 180.000 -5.319 0.862 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.424 180.000 -6.576 1.317 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 172.879 180.000 7.121 1.545 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 173.152 180.000 6.848 1.428 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 171.409 180.000 8.591 2.248 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -168.170 180.000 -11.830 4.263 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.034 180.000 6.966 1.478 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.678 180.000 -9.322 2.647 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.757 180.000 -6.243 1.187 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.971 180.000 6.029 1.107 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.719 180.000 5.281 0.849 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.523 180.000 -11.477 4.012 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.594 180.000 5.406 0.890 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 172.681 180.000 7.319 1.632 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.836 180.000 -5.164 0.812 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.599 180.000 6.401 1.248 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.733 180.000 -5.267 0.845 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.971 180.000 5.029 0.770 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 172.201 180.000 7.799 1.853 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.923 180.000 5.077 0.785 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.250 180.000 6.750 1.388 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.448 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44838 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 SELRPN: 3246 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4923 SELRPN: 1677 atoms have been selected out of 4923 SELRPN: 1677 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 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 4923 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9738 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18157.046 grad(E)=2.746 E(BOND)=580.115 E(ANGL)=111.874 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1485.341 E(ELEC)=-22600.338 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4936 ----------------------- | Etotal =14311.336 grad(E)=137.164 E(BOND)=11557.783 E(ANGL)=21742.095 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=2109.833 E(ELEC)=-23364.338 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-18157.121 grad(E)=2.748 E(BOND)=580.745 E(ANGL)=112.386 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1485.218 E(ELEC)=-22601.432 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18157.247 grad(E)=2.747 E(BOND)=580.619 E(ANGL)=112.241 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1485.068 E(ELEC)=-22601.137 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-18157.410 grad(E)=2.753 E(BOND)=580.382 E(ANGL)=111.860 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1484.638 E(ELEC)=-22600.252 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-18157.860 grad(E)=2.748 E(BOND)=580.226 E(ANGL)=111.770 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1483.930 E(ELEC)=-22599.748 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-18158.065 grad(E)=2.751 E(BOND)=580.257 E(ANGL)=111.697 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1483.111 E(ELEC)=-22599.093 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-18157.731 grad(E)=2.828 E(BOND)=582.653 E(ANGL)=114.381 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.410 E(ELEC)=-22603.137 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-18158.246 grad(E)=2.753 E(BOND)=581.045 E(ANGL)=112.510 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.834 E(ELEC)=-22600.598 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-18158.429 grad(E)=2.746 E(BOND)=580.046 E(ANGL)=111.988 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.500 E(ELEC)=-22598.925 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-18158.429 grad(E)=2.746 E(BOND)=580.033 E(ANGL)=111.981 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.496 E(ELEC)=-22598.901 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-18158.511 grad(E)=2.746 E(BOND)=579.914 E(ANGL)=111.923 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.445 E(ELEC)=-22598.755 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-18158.934 grad(E)=2.758 E(BOND)=579.004 E(ANGL)=111.477 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1482.040 E(ELEC)=-22597.416 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0011 ----------------------- | Etotal =-18158.951 grad(E)=2.765 E(BOND)=578.826 E(ANGL)=111.390 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.954 E(ELEC)=-22597.083 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-18159.156 grad(E)=2.771 E(BOND)=580.965 E(ANGL)=112.998 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.566 E(ELEC)=-22600.647 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-18159.276 grad(E)=2.751 E(BOND)=580.109 E(ANGL)=112.272 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.692 E(ELEC)=-22599.312 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-18159.428 grad(E)=2.745 E(BOND)=580.039 E(ANGL)=112.093 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.567 E(ELEC)=-22599.090 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18159.443 grad(E)=2.746 E(BOND)=580.049 E(ANGL)=112.023 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.517 E(ELEC)=-22598.994 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-18159.512 grad(E)=2.745 E(BOND)=580.127 E(ANGL)=111.960 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.446 E(ELEC)=-22599.008 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0028 ----------------------- | Etotal =-18159.673 grad(E)=2.758 E(BOND)=580.626 E(ANGL)=111.713 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1481.097 E(ELEC)=-22599.072 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18159.982 grad(E)=2.751 E(BOND)=581.309 E(ANGL)=111.682 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1480.662 E(ELEC)=-22599.598 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-18160.023 grad(E)=2.756 E(BOND)=581.709 E(ANGL)=111.724 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1480.448 E(ELEC)=-22599.867 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-18160.332 grad(E)=2.749 E(BOND)=581.611 E(ANGL)=111.976 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1479.858 E(ELEC)=-22599.739 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18160.333 grad(E)=2.750 E(BOND)=581.614 E(ANGL)=111.989 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1479.836 E(ELEC)=-22599.734 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-18160.526 grad(E)=2.746 E(BOND)=580.529 E(ANGL)=112.056 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1479.446 E(ELEC)=-22598.519 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-18160.558 grad(E)=2.747 E(BOND)=579.935 E(ANGL)=112.111 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1479.214 E(ELEC)=-22597.780 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0010 ----------------------- | Etotal =-18160.573 grad(E)=2.762 E(BOND)=578.730 E(ANGL)=111.662 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1478.800 E(ELEC)=-22595.727 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0005 ----------------------- | Etotal =-18160.618 grad(E)=2.749 E(BOND)=579.280 E(ANGL)=111.831 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1478.991 E(ELEC)=-22596.682 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18160.731 grad(E)=2.748 E(BOND)=579.263 E(ANGL)=111.856 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1478.765 E(ELEC)=-22596.576 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0026 ----------------------- | Etotal =-18161.140 grad(E)=2.754 E(BOND)=579.418 E(ANGL)=112.107 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1477.093 E(ELEC)=-22595.720 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-18161.361 grad(E)=2.755 E(BOND)=580.538 E(ANGL)=112.454 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1475.379 E(ELEC)=-22595.695 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0005 ----------------------- | Etotal =-18161.471 grad(E)=2.747 E(BOND)=579.987 E(ANGL)=112.307 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1475.985 E(ELEC)=-22595.713 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-18161.465 grad(E)=2.759 E(BOND)=579.241 E(ANGL)=111.394 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1475.740 E(ELEC)=-22593.802 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-18161.520 grad(E)=2.746 E(BOND)=579.614 E(ANGL)=111.823 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1475.865 E(ELEC)=-22594.785 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-18161.600 grad(E)=2.746 E(BOND)=579.832 E(ANGL)=111.786 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1475.743 E(ELEC)=-22594.922 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0034 ----------------------- | Etotal =-18161.979 grad(E)=2.750 E(BOND)=582.023 E(ANGL)=111.499 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1474.678 E(ELEC)=-22596.141 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0014 ----------------------- | Etotal =-18162.244 grad(E)=2.769 E(BOND)=582.231 E(ANGL)=113.010 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1473.595 E(ELEC)=-22597.042 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0004 ----------------------- | Etotal =-18162.285 grad(E)=2.756 E(BOND)=582.120 E(ANGL)=112.562 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1473.876 E(ELEC)=-22596.805 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-18162.431 grad(E)=2.757 E(BOND)=579.083 E(ANGL)=111.741 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1473.036 E(ELEC)=-22592.254 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-18162.486 grad(E)=2.748 E(BOND)=580.077 E(ANGL)=111.967 | | E(DIHE)=2232.987 E(IMPR)=2.959 E(VDW )=1473.318 E(ELEC)=-22593.810 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4923 X-PLOR> vector do (refx=x) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 691459 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 =-19948.875 grad(E)=2.415 E(BOND)=580.077 E(ANGL)=111.967 | | E(DIHE)=446.597 E(IMPR)=2.959 E(VDW )=1473.318 E(ELEC)=-22593.810 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19957.904 grad(E)=2.002 E(BOND)=576.138 E(ANGL)=113.194 | | E(DIHE)=446.665 E(IMPR)=3.063 E(VDW )=1471.615 E(ELEC)=-22596.890 | | E(HARM)=0.011 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=23.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19975.358 grad(E)=2.289 E(BOND)=570.717 E(ANGL)=122.914 | | E(DIHE)=447.024 E(IMPR)=3.652 E(VDW )=1464.906 E(ELEC)=-22609.662 | | E(HARM)=0.292 E(CDIH)=2.205 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19998.792 grad(E)=1.929 E(BOND)=563.516 E(ANGL)=134.632 | | E(DIHE)=447.124 E(IMPR)=5.173 E(VDW )=1457.628 E(ELEC)=-22630.603 | | E(HARM)=1.215 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=20.020 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19998.807 grad(E)=1.877 E(BOND)=563.270 E(ANGL)=134.232 | | E(DIHE)=447.120 E(IMPR)=5.127 E(VDW )=1457.791 E(ELEC)=-22630.088 | | E(HARM)=1.183 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20019.907 grad(E)=1.535 E(BOND)=559.791 E(ANGL)=138.759 | | E(DIHE)=447.383 E(IMPR)=7.039 E(VDW )=1449.278 E(ELEC)=-22644.299 | | E(HARM)=2.254 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=17.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-20024.035 grad(E)=2.215 E(BOND)=563.651 E(ANGL)=144.057 | | E(DIHE)=447.636 E(IMPR)=8.680 E(VDW )=1444.062 E(ELEC)=-22653.990 | | E(HARM)=3.307 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=16.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-20039.157 grad(E)=2.280 E(BOND)=566.770 E(ANGL)=153.819 | | E(DIHE)=449.052 E(IMPR)=14.112 E(VDW )=1429.708 E(ELEC)=-22679.058 | | E(HARM)=7.072 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=14.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-20042.117 grad(E)=1.545 E(BOND)=561.339 E(ANGL)=149.735 | | E(DIHE)=448.595 E(IMPR)=12.355 E(VDW )=1433.514 E(ELEC)=-22671.847 | | E(HARM)=5.788 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=14.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20054.475 grad(E)=1.157 E(BOND)=560.922 E(ANGL)=148.316 | | E(DIHE)=448.676 E(IMPR)=14.188 E(VDW )=1429.843 E(ELEC)=-22679.386 | | E(HARM)=7.026 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=14.052 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-20056.794 grad(E)=1.580 E(BOND)=563.916 E(ANGL)=148.656 | | E(DIHE)=448.756 E(IMPR)=15.532 E(VDW )=1427.604 E(ELEC)=-22684.420 | | E(HARM)=8.003 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=13.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-20064.349 grad(E)=2.120 E(BOND)=568.540 E(ANGL)=149.133 | | E(DIHE)=449.532 E(IMPR)=18.795 E(VDW )=1423.489 E(ELEC)=-22699.557 | | E(HARM)=10.787 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=12.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-20066.643 grad(E)=1.365 E(BOND)=563.763 E(ANGL)=148.002 | | E(DIHE)=449.265 E(IMPR)=17.664 E(VDW )=1424.706 E(ELEC)=-22694.604 | | E(HARM)=9.776 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=13.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-20076.506 grad(E)=1.068 E(BOND)=560.620 E(ANGL)=148.575 | | E(DIHE)=449.462 E(IMPR)=18.968 E(VDW )=1424.406 E(ELEC)=-22704.214 | | E(HARM)=11.253 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=12.743 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20077.597 grad(E)=1.414 E(BOND)=561.238 E(ANGL)=149.590 | | E(DIHE)=449.567 E(IMPR)=19.619 E(VDW )=1424.375 E(ELEC)=-22708.679 | | E(HARM)=12.033 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=12.636 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20084.124 grad(E)=1.764 E(BOND)=560.336 E(ANGL)=151.770 | | E(DIHE)=449.780 E(IMPR)=21.860 E(VDW )=1425.642 E(ELEC)=-22724.053 | | E(HARM)=14.956 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=12.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-20085.390 grad(E)=1.196 E(BOND)=558.326 E(ANGL)=150.633 | | E(DIHE)=449.710 E(IMPR)=21.183 E(VDW )=1425.198 E(ELEC)=-22719.623 | | E(HARM)=14.043 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=12.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-20093.413 grad(E)=0.888 E(BOND)=556.824 E(ANGL)=149.757 | | E(DIHE)=450.034 E(IMPR)=22.262 E(VDW )=1425.528 E(ELEC)=-22728.313 | | E(HARM)=15.681 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=12.317 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-20095.381 grad(E)=1.271 E(BOND)=558.384 E(ANGL)=150.119 | | E(DIHE)=450.307 E(IMPR)=23.180 E(VDW )=1425.946 E(ELEC)=-22735.263 | | E(HARM)=17.144 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=12.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20101.187 grad(E)=1.812 E(BOND)=562.417 E(ANGL)=151.839 | | E(DIHE)=450.616 E(IMPR)=24.952 E(VDW )=1424.712 E(ELEC)=-22750.675 | | E(HARM)=20.724 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=12.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-20102.421 grad(E)=1.221 E(BOND)=559.052 E(ANGL)=150.825 | | E(DIHE)=450.516 E(IMPR)=24.403 E(VDW )=1425.004 E(ELEC)=-22746.111 | | E(HARM)=19.588 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=12.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20110.913 grad(E)=0.888 E(BOND)=557.079 E(ANGL)=152.202 | | E(DIHE)=451.050 E(IMPR)=25.275 E(VDW )=1421.847 E(ELEC)=-22754.559 | | E(HARM)=22.148 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=11.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-20111.775 grad(E)=1.158 E(BOND)=557.786 E(ANGL)=153.482 | | E(DIHE)=451.293 E(IMPR)=25.691 E(VDW )=1420.578 E(ELEC)=-22758.267 | | E(HARM)=23.383 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=11.869 | | 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= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-20118.181 grad(E)=1.488 E(BOND)=556.889 E(ANGL)=158.433 | | E(DIHE)=451.818 E(IMPR)=26.960 E(VDW )=1416.318 E(ELEC)=-22769.172 | | E(HARM)=27.346 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=11.466 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-20118.570 grad(E)=1.190 E(BOND)=555.934 E(ANGL)=157.186 | | E(DIHE)=451.711 E(IMPR)=26.700 E(VDW )=1417.095 E(ELEC)=-22767.059 | | E(HARM)=26.529 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=11.531 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20125.357 grad(E)=1.082 E(BOND)=554.983 E(ANGL)=159.736 | | E(DIHE)=452.159 E(IMPR)=27.784 E(VDW )=1413.639 E(ELEC)=-22776.206 | | E(HARM)=29.962 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20125.358 grad(E)=1.074 E(BOND)=554.960 E(ANGL)=159.705 | | E(DIHE)=452.156 E(IMPR)=27.775 E(VDW )=1413.663 E(ELEC)=-22776.137 | | E(HARM)=29.935 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=11.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-20130.460 grad(E)=0.995 E(BOND)=555.103 E(ANGL)=161.470 | | E(DIHE)=452.599 E(IMPR)=28.380 E(VDW )=1411.214 E(ELEC)=-22784.349 | | E(HARM)=32.755 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=11.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-20130.480 grad(E)=0.939 E(BOND)=554.864 E(ANGL)=161.305 | | E(DIHE)=452.571 E(IMPR)=28.340 E(VDW )=1411.352 E(ELEC)=-22783.855 | | E(HARM)=32.577 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=11.034 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-20135.101 grad(E)=0.824 E(BOND)=554.691 E(ANGL)=163.067 | | E(DIHE)=452.873 E(IMPR)=28.878 E(VDW )=1410.322 E(ELEC)=-22791.952 | | E(HARM)=34.625 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=10.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-20135.211 grad(E)=0.955 E(BOND)=555.134 E(ANGL)=163.532 | | E(DIHE)=452.929 E(IMPR)=28.983 E(VDW )=1410.153 E(ELEC)=-22793.417 | | E(HARM)=35.015 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=10.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-20139.280 grad(E)=0.959 E(BOND)=554.809 E(ANGL)=166.279 | | E(DIHE)=453.360 E(IMPR)=29.715 E(VDW )=1409.403 E(ELEC)=-22803.165 | | E(HARM)=37.667 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=10.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-20139.357 grad(E)=0.838 E(BOND)=554.475 E(ANGL)=165.828 | | E(DIHE)=453.306 E(IMPR)=29.620 E(VDW )=1409.478 E(ELEC)=-22801.994 | | E(HARM)=37.333 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=10.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-20143.087 grad(E)=0.787 E(BOND)=554.578 E(ANGL)=166.203 | | E(DIHE)=453.515 E(IMPR)=30.124 E(VDW )=1408.966 E(ELEC)=-22807.601 | | E(HARM)=38.894 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-20143.235 grad(E)=0.937 E(BOND)=555.083 E(ANGL)=166.451 | | E(DIHE)=453.568 E(IMPR)=30.254 E(VDW )=1408.863 E(ELEC)=-22808.945 | | E(HARM)=39.288 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=10.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-20146.808 grad(E)=0.806 E(BOND)=555.819 E(ANGL)=167.099 | | E(DIHE)=453.860 E(IMPR)=30.968 E(VDW )=1407.900 E(ELEC)=-22815.411 | | E(HARM)=41.187 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-20146.836 grad(E)=0.738 E(BOND)=555.553 E(ANGL)=166.984 | | E(DIHE)=453.836 E(IMPR)=30.907 E(VDW )=1407.969 E(ELEC)=-22814.893 | | E(HARM)=41.027 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=9.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-20149.719 grad(E)=0.625 E(BOND)=554.356 E(ANGL)=166.951 | | E(DIHE)=453.982 E(IMPR)=31.286 E(VDW )=1407.811 E(ELEC)=-22817.921 | | E(HARM)=42.058 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=9.836 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20150.014 grad(E)=0.836 E(BOND)=554.496 E(ANGL)=167.134 | | E(DIHE)=454.050 E(IMPR)=31.463 E(VDW )=1407.765 E(ELEC)=-22819.253 | | E(HARM)=42.534 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=9.814 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-20153.254 grad(E)=0.688 E(BOND)=553.229 E(ANGL)=168.156 | | E(DIHE)=454.321 E(IMPR)=32.131 E(VDW )=1407.867 E(ELEC)=-22824.622 | | E(HARM)=43.935 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=9.820 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20197.189 grad(E)=0.759 E(BOND)=553.229 E(ANGL)=168.156 | | E(DIHE)=454.321 E(IMPR)=32.131 E(VDW )=1407.867 E(ELEC)=-22824.622 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=9.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-20194.486 grad(E)=2.039 E(BOND)=559.104 E(ANGL)=173.166 | | E(DIHE)=454.698 E(IMPR)=33.009 E(VDW )=1405.485 E(ELEC)=-22831.475 | | E(HARM)=0.091 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=9.774 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-20199.152 grad(E)=0.661 E(BOND)=553.186 E(ANGL)=169.673 | | E(DIHE)=454.462 E(IMPR)=32.467 E(VDW )=1406.916 E(ELEC)=-22827.298 | | E(HARM)=0.014 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=9.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-20201.190 grad(E)=0.465 E(BOND)=552.861 E(ANGL)=171.045 | | E(DIHE)=454.593 E(IMPR)=33.071 E(VDW )=1406.514 E(ELEC)=-22830.625 | | E(HARM)=0.054 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=9.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20201.506 grad(E)=0.629 E(BOND)=553.234 E(ANGL)=172.063 | | E(DIHE)=454.671 E(IMPR)=33.428 E(VDW )=1406.297 E(ELEC)=-22832.554 | | E(HARM)=0.094 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=9.760 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20204.195 grad(E)=0.618 E(BOND)=552.639 E(ANGL)=174.413 | | E(DIHE)=454.985 E(IMPR)=34.641 E(VDW )=1405.286 E(ELEC)=-22837.614 | | E(HARM)=0.251 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=9.658 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-20204.404 grad(E)=0.813 E(BOND)=552.895 E(ANGL)=175.484 | | E(DIHE)=455.103 E(IMPR)=35.098 E(VDW )=1404.942 E(ELEC)=-22839.477 | | E(HARM)=0.337 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=9.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20207.644 grad(E)=0.702 E(BOND)=552.117 E(ANGL)=179.654 | | E(DIHE)=455.465 E(IMPR)=37.081 E(VDW )=1402.925 E(ELEC)=-22847.299 | | E(HARM)=0.790 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20207.689 grad(E)=0.788 E(BOND)=552.223 E(ANGL)=180.304 | | E(DIHE)=455.515 E(IMPR)=37.353 E(VDW )=1402.674 E(ELEC)=-22848.343 | | E(HARM)=0.869 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-20210.757 grad(E)=0.753 E(BOND)=552.579 E(ANGL)=184.042 | | E(DIHE)=455.897 E(IMPR)=39.510 E(VDW )=1400.546 E(ELEC)=-22855.886 | | E(HARM)=1.633 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=9.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20210.757 grad(E)=0.749 E(BOND)=552.567 E(ANGL)=184.018 | | E(DIHE)=455.894 E(IMPR)=39.498 E(VDW )=1400.557 E(ELEC)=-22855.843 | | E(HARM)=1.628 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=9.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20213.463 grad(E)=0.705 E(BOND)=552.475 E(ANGL)=186.035 | | E(DIHE)=456.247 E(IMPR)=41.352 E(VDW )=1398.933 E(ELEC)=-22861.766 | | E(HARM)=2.547 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20213.465 grad(E)=0.689 E(BOND)=552.437 E(ANGL)=185.981 | | E(DIHE)=456.240 E(IMPR)=41.312 E(VDW )=1398.965 E(ELEC)=-22861.640 | | E(HARM)=2.525 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=9.426 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-20216.144 grad(E)=0.640 E(BOND)=552.381 E(ANGL)=187.726 | | E(DIHE)=456.512 E(IMPR)=42.595 E(VDW )=1398.277 E(ELEC)=-22867.587 | | E(HARM)=3.439 E(CDIH)=1.250 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20216.220 grad(E)=0.755 E(BOND)=552.681 E(ANGL)=188.165 | | E(DIHE)=456.567 E(IMPR)=42.856 E(VDW )=1398.155 E(ELEC)=-22868.774 | | E(HARM)=3.644 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=9.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20219.272 grad(E)=0.668 E(BOND)=552.556 E(ANGL)=189.888 | | E(DIHE)=456.952 E(IMPR)=44.121 E(VDW )=1398.152 E(ELEC)=-22876.882 | | E(HARM)=4.976 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=9.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20219.308 grad(E)=0.743 E(BOND)=552.698 E(ANGL)=190.176 | | E(DIHE)=456.999 E(IMPR)=44.277 E(VDW )=1398.163 E(ELEC)=-22877.860 | | E(HARM)=5.156 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=9.081 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-20222.019 grad(E)=0.823 E(BOND)=553.567 E(ANGL)=191.358 | | E(DIHE)=457.378 E(IMPR)=45.346 E(VDW )=1398.910 E(ELEC)=-22885.949 | | E(HARM)=6.837 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=8.896 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-20222.042 grad(E)=0.751 E(BOND)=553.344 E(ANGL)=191.205 | | E(DIHE)=457.345 E(IMPR)=45.254 E(VDW )=1398.840 E(ELEC)=-22885.268 | | E(HARM)=6.683 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=8.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-20224.954 grad(E)=0.716 E(BOND)=553.368 E(ANGL)=191.983 | | E(DIHE)=457.584 E(IMPR)=45.903 E(VDW )=1399.414 E(ELEC)=-22892.023 | | E(HARM)=8.392 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=8.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20224.966 grad(E)=0.764 E(BOND)=553.499 E(ANGL)=192.075 | | E(DIHE)=457.601 E(IMPR)=45.950 E(VDW )=1399.459 E(ELEC)=-22892.492 | | E(HARM)=8.520 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-20228.531 grad(E)=0.693 E(BOND)=552.846 E(ANGL)=193.004 | | E(DIHE)=457.997 E(IMPR)=46.349 E(VDW )=1399.101 E(ELEC)=-22898.696 | | E(HARM)=10.570 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=8.675 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20228.710 grad(E)=0.860 E(BOND)=553.177 E(ANGL)=193.448 | | E(DIHE)=458.110 E(IMPR)=46.474 E(VDW )=1399.032 E(ELEC)=-22900.447 | | E(HARM)=11.204 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-20232.502 grad(E)=0.720 E(BOND)=552.861 E(ANGL)=194.749 | | E(DIHE)=458.551 E(IMPR)=46.865 E(VDW )=1398.205 E(ELEC)=-22908.380 | | E(HARM)=14.248 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=8.568 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20232.503 grad(E)=0.729 E(BOND)=552.883 E(ANGL)=194.777 | | E(DIHE)=458.556 E(IMPR)=46.871 E(VDW )=1398.197 E(ELEC)=-22908.481 | | E(HARM)=14.290 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20234.720 grad(E)=0.769 E(BOND)=553.266 E(ANGL)=195.969 | | E(DIHE)=459.044 E(IMPR)=47.213 E(VDW )=1396.590 E(ELEC)=-22913.645 | | E(HARM)=16.671 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=8.590 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20234.798 grad(E)=0.640 E(BOND)=552.932 E(ANGL)=195.699 | | E(DIHE)=458.967 E(IMPR)=47.155 E(VDW )=1396.829 E(ELEC)=-22912.837 | | E(HARM)=16.281 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=8.585 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20236.710 grad(E)=0.461 E(BOND)=552.431 E(ANGL)=196.692 | | E(DIHE)=459.294 E(IMPR)=47.476 E(VDW )=1395.578 E(ELEC)=-22916.042 | | E(HARM)=17.814 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=8.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20236.723 grad(E)=0.499 E(BOND)=552.485 E(ANGL)=196.819 | | E(DIHE)=459.324 E(IMPR)=47.506 E(VDW )=1395.471 E(ELEC)=-22916.327 | | E(HARM)=17.956 E(CDIH)=1.325 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-20238.007 grad(E)=0.487 E(BOND)=552.339 E(ANGL)=198.168 | | E(DIHE)=459.474 E(IMPR)=47.760 E(VDW )=1394.477 E(ELEC)=-22919.255 | | E(HARM)=18.883 E(CDIH)=1.352 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-20238.019 grad(E)=0.537 E(BOND)=552.405 E(ANGL)=198.343 | | E(DIHE)=459.490 E(IMPR)=47.788 E(VDW )=1394.373 E(ELEC)=-22919.569 | | E(HARM)=18.986 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=8.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-20239.405 grad(E)=0.420 E(BOND)=552.030 E(ANGL)=200.220 | | E(DIHE)=459.745 E(IMPR)=48.131 E(VDW )=1393.089 E(ELEC)=-22922.956 | | E(HARM)=19.944 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=8.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-20239.412 grad(E)=0.448 E(BOND)=552.055 E(ANGL)=200.383 | | E(DIHE)=459.763 E(IMPR)=48.158 E(VDW )=1392.998 E(ELEC)=-22923.203 | | E(HARM)=20.017 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=8.884 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-20240.583 grad(E)=0.416 E(BOND)=551.381 E(ANGL)=201.424 | | E(DIHE)=459.900 E(IMPR)=48.384 E(VDW )=1392.411 E(ELEC)=-22925.120 | | E(HARM)=20.615 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=8.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-20240.635 grad(E)=0.510 E(BOND)=551.362 E(ANGL)=201.750 | | E(DIHE)=459.936 E(IMPR)=48.447 E(VDW )=1392.265 E(ELEC)=-22925.618 | | E(HARM)=20.778 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-20241.919 grad(E)=0.446 E(BOND)=551.044 E(ANGL)=202.487 | | E(DIHE)=460.207 E(IMPR)=48.855 E(VDW )=1391.751 E(ELEC)=-22928.350 | | E(HARM)=21.474 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-20241.922 grad(E)=0.469 E(BOND)=551.067 E(ANGL)=202.542 | | E(DIHE)=460.222 E(IMPR)=48.877 E(VDW )=1391.726 E(ELEC)=-22928.495 | | E(HARM)=21.513 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=9.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-20242.916 grad(E)=0.486 E(BOND)=552.553 E(ANGL)=201.963 | | E(DIHE)=460.432 E(IMPR)=49.389 E(VDW )=1391.399 E(ELEC)=-22931.115 | | E(HARM)=22.059 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=9.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-20242.924 grad(E)=0.445 E(BOND)=552.379 E(ANGL)=201.990 | | E(DIHE)=460.415 E(IMPR)=49.347 E(VDW )=1391.423 E(ELEC)=-22930.904 | | E(HARM)=22.013 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=9.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-20243.881 grad(E)=0.372 E(BOND)=553.182 E(ANGL)=200.524 | | E(DIHE)=460.588 E(IMPR)=49.813 E(VDW )=1391.403 E(ELEC)=-22932.464 | | E(HARM)=22.406 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79521 -22.75271 -4.05263 velocity [A/ps] : -0.00454 -0.01682 0.01067 ang. mom. [amu A/ps] : 31244.33628-129879.95163 33474.29143 kin. ener. [Kcal/mol] : 0.12279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79521 -22.75271 -4.05263 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18815.411 E(kin)=1450.876 temperature=98.871 | | Etotal =-20266.286 grad(E)=0.416 E(BOND)=553.182 E(ANGL)=200.524 | | E(DIHE)=460.588 E(IMPR)=49.813 E(VDW )=1391.403 E(ELEC)=-22932.464 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=9.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17075.782 E(kin)=1204.975 temperature=82.114 | | Etotal =-18280.757 grad(E)=16.678 E(BOND)=1095.420 E(ANGL)=575.929 | | E(DIHE)=473.942 E(IMPR)=83.940 E(VDW )=1390.369 E(ELEC)=-22285.565 | | E(HARM)=367.874 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=13.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17800.568 E(kin)=1183.149 temperature=80.627 | | Etotal =-18983.718 grad(E)=12.961 E(BOND)=844.634 E(ANGL)=453.887 | | E(DIHE)=465.522 E(IMPR)=67.264 E(VDW )=1435.539 E(ELEC)=-22567.155 | | E(HARM)=300.773 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=12.493 | | 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)=554.012 E(kin)=148.408 temperature=10.113 | | Etotal =481.692 grad(E)=2.518 E(BOND)=90.615 E(ANGL)=90.420 | | E(DIHE)=3.576 E(IMPR)=9.476 E(VDW )=38.211 E(ELEC)=238.455 | | E(HARM)=124.805 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=1.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17339.672 E(kin)=1500.475 temperature=102.251 | | Etotal =-18840.147 grad(E)=15.364 E(BOND)=822.430 E(ANGL)=550.612 | | E(DIHE)=483.627 E(IMPR)=77.254 E(VDW )=1448.674 E(ELEC)=-22557.071 | | E(HARM)=320.547 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=11.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17129.444 E(kin)=1522.360 temperature=103.742 | | Etotal =-18651.804 grad(E)=14.794 E(BOND)=906.690 E(ANGL)=536.323 | | E(DIHE)=481.476 E(IMPR)=86.725 E(VDW )=1421.933 E(ELEC)=-22462.900 | | E(HARM)=361.127 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=12.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.356 E(kin)=132.682 temperature=9.042 | | Etotal =194.256 grad(E)=1.896 E(BOND)=82.589 E(ANGL)=65.767 | | E(DIHE)=3.349 E(IMPR)=5.422 E(VDW )=14.838 E(ELEC)=110.702 | | E(HARM)=30.270 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=0.988 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17465.006 E(kin)=1352.755 temperature=92.185 | | Etotal =-18817.761 grad(E)=13.878 E(BOND)=875.662 E(ANGL)=495.105 | | E(DIHE)=473.499 E(IMPR)=76.995 E(VDW )=1428.736 E(ELEC)=-22515.028 | | E(HARM)=330.950 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=12.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=523.618 E(kin)=220.410 temperature=15.020 | | Etotal =403.017 grad(E)=2.410 E(BOND)=92.080 E(ANGL)=89.160 | | E(DIHE)=8.697 E(IMPR)=12.421 E(VDW )=29.772 E(ELEC)=193.068 | | E(HARM)=95.692 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17267.817 E(kin)=1482.689 temperature=101.039 | | Etotal =-18750.506 grad(E)=14.135 E(BOND)=876.818 E(ANGL)=495.528 | | E(DIHE)=480.803 E(IMPR)=79.391 E(VDW )=1474.500 E(ELEC)=-22508.303 | | E(HARM)=335.120 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=12.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17300.318 E(kin)=1455.209 temperature=99.166 | | Etotal =-18755.528 grad(E)=14.369 E(BOND)=893.500 E(ANGL)=506.623 | | E(DIHE)=483.967 E(IMPR)=73.068 E(VDW )=1455.996 E(ELEC)=-22522.071 | | E(HARM)=337.908 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=11.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.328 E(kin)=88.550 temperature=6.034 | | Etotal =89.637 grad(E)=1.399 E(BOND)=70.343 E(ANGL)=41.673 | | E(DIHE)=1.176 E(IMPR)=2.227 E(VDW )=6.914 E(ELEC)=32.494 | | E(HARM)=13.745 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=0.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17410.110 E(kin)=1386.906 temperature=94.512 | | Etotal =-18797.016 grad(E)=14.042 E(BOND)=881.608 E(ANGL)=498.944 | | E(DIHE)=476.988 E(IMPR)=75.686 E(VDW )=1437.823 E(ELEC)=-22517.375 | | E(HARM)=333.269 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=12.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=434.976 E(kin)=193.219 temperature=13.167 | | Etotal =334.396 grad(E)=2.139 E(BOND)=85.864 E(ANGL)=76.863 | | E(DIHE)=8.674 E(IMPR)=10.389 E(VDW )=27.785 E(ELEC)=158.786 | | E(HARM)=78.602 E(CDIH)=0.907 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 691579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17318.576 E(kin)=1465.217 temperature=99.848 | | Etotal =-18783.793 grad(E)=14.310 E(BOND)=878.729 E(ANGL)=493.347 | | E(DIHE)=476.726 E(IMPR)=76.482 E(VDW )=1422.842 E(ELEC)=-22488.476 | | E(HARM)=340.359 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=11.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17287.909 E(kin)=1477.075 temperature=100.656 | | Etotal =-18764.983 grad(E)=14.409 E(BOND)=877.884 E(ANGL)=507.818 | | E(DIHE)=479.660 E(IMPR)=81.327 E(VDW )=1454.239 E(ELEC)=-22524.535 | | E(HARM)=342.561 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=11.835 | | 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)=13.643 E(kin)=58.238 temperature=3.969 | | Etotal =56.169 grad(E)=0.679 E(BOND)=50.096 E(ANGL)=22.520 | | E(DIHE)=1.838 E(IMPR)=3.246 E(VDW )=25.568 E(ELEC)=39.139 | | E(HARM)=4.325 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=0.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17379.560 E(kin)=1409.448 temperature=96.048 | | Etotal =-18789.008 grad(E)=14.133 E(BOND)=880.677 E(ANGL)=501.163 | | E(DIHE)=477.656 E(IMPR)=77.096 E(VDW )=1441.927 E(ELEC)=-22519.165 | | E(HARM)=335.592 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=12.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=380.460 E(kin)=174.277 temperature=11.876 | | Etotal =291.285 grad(E)=1.890 E(BOND)=78.482 E(ANGL)=67.621 | | E(DIHE)=7.656 E(IMPR)=9.463 E(VDW )=28.159 E(ELEC)=138.933 | | E(HARM)=68.225 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=1.072 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79573 -22.75480 -4.05444 velocity [A/ps] : -0.00444 0.01698 -0.02053 ang. mom. [amu A/ps] : -26069.12154 13108.98441 69488.56511 kin. ener. [Kcal/mol] : 0.21463 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79573 -22.75480 -4.05444 velocity [A/ps] : 0.00807 0.02697 0.02911 ang. mom. [amu A/ps] : -85839.04687 -13325.13574 -59570.38963 kin. ener. [Kcal/mol] : 0.48239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79573 -22.75480 -4.05444 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16200.480 E(kin)=2923.671 temperature=199.236 | | Etotal =-19124.152 grad(E)=13.962 E(BOND)=878.729 E(ANGL)=493.347 | | E(DIHE)=476.726 E(IMPR)=76.482 E(VDW )=1422.842 E(ELEC)=-22488.476 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=11.772 | | 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 691059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14005.371 E(kin)=2738.982 temperature=186.650 | | Etotal =-16744.353 grad(E)=22.293 E(BOND)=1490.716 E(ANGL)=890.193 | | E(DIHE)=487.827 E(IMPR)=102.635 E(VDW )=1415.368 E(ELEC)=-21857.839 | | E(HARM)=704.789 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=15.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14904.516 E(kin)=2573.200 temperature=175.353 | | Etotal =-17477.715 grad(E)=20.084 E(BOND)=1256.724 E(ANGL)=775.236 | | E(DIHE)=482.524 E(IMPR)=87.890 E(VDW )=1465.342 E(ELEC)=-22143.357 | | E(HARM)=575.210 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=16.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=711.216 E(kin)=181.894 temperature=12.395 | | Etotal =607.575 grad(E)=1.783 E(BOND)=108.691 E(ANGL)=97.984 | | E(DIHE)=3.317 E(IMPR)=9.168 E(VDW )=44.695 E(ELEC)=253.292 | | E(HARM)=227.722 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=2.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14262.620 E(kin)=2983.729 temperature=203.329 | | Etotal =-17246.349 grad(E)=22.013 E(BOND)=1300.740 E(ANGL)=863.229 | | E(DIHE)=495.182 E(IMPR)=93.642 E(VDW )=1497.637 E(ELEC)=-22146.243 | | E(HARM)=626.374 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=15.433 | | 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)=-14066.864 E(kin)=2985.823 temperature=203.471 | | Etotal =-17052.688 grad(E)=21.724 E(BOND)=1360.284 E(ANGL)=860.427 | | E(DIHE)=494.020 E(IMPR)=99.181 E(VDW )=1450.145 E(ELEC)=-21997.733 | | E(HARM)=659.267 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=14.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.135 E(kin)=105.488 temperature=7.189 | | Etotal =168.453 grad(E)=1.095 E(BOND)=78.315 E(ANGL)=56.813 | | E(DIHE)=2.630 E(IMPR)=3.859 E(VDW )=35.460 E(ELEC)=129.857 | | E(HARM)=25.543 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=0.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14485.690 E(kin)=2779.511 temperature=189.412 | | Etotal =-17265.202 grad(E)=20.904 E(BOND)=1308.504 E(ANGL)=817.832 | | E(DIHE)=488.272 E(IMPR)=93.536 E(VDW )=1457.743 E(ELEC)=-22070.545 | | E(HARM)=617.239 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=15.628 | | 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)=659.426 E(kin)=254.305 temperature=17.330 | | Etotal =493.886 grad(E)=1.691 E(BOND)=107.957 E(ANGL)=90.712 | | E(DIHE)=6.481 E(IMPR)=9.019 E(VDW )=41.052 E(ELEC)=214.036 | | E(HARM)=167.395 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=1.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14187.879 E(kin)=2858.586 temperature=194.801 | | Etotal =-17046.465 grad(E)=21.766 E(BOND)=1323.893 E(ANGL)=861.122 | | E(DIHE)=494.037 E(IMPR)=104.122 E(VDW )=1466.077 E(ELEC)=-21982.563 | | E(HARM)=667.457 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=15.233 | | 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)=-14246.207 E(kin)=2918.209 temperature=198.864 | | Etotal =-17164.417 grad(E)=21.388 E(BOND)=1340.300 E(ANGL)=842.322 | | E(DIHE)=494.941 E(IMPR)=95.488 E(VDW )=1476.189 E(ELEC)=-22090.361 | | E(HARM)=655.083 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=15.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.702 E(kin)=76.481 temperature=5.212 | | Etotal =84.419 grad(E)=0.895 E(BOND)=76.480 E(ANGL)=47.405 | | E(DIHE)=1.593 E(IMPR)=5.629 E(VDW )=9.958 E(ELEC)=50.774 | | E(HARM)=11.026 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=0.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14405.863 E(kin)=2825.744 temperature=192.563 | | Etotal =-17231.607 grad(E)=21.065 E(BOND)=1319.102 E(ANGL)=825.995 | | E(DIHE)=490.495 E(IMPR)=94.187 E(VDW )=1463.892 E(ELEC)=-22077.150 | | E(HARM)=629.853 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=15.502 | | 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 150 steps ----------------------- | E(kin)+E(total)=550.432 E(kin)=222.123 temperature=15.137 | | Etotal =408.960 grad(E)=1.492 E(BOND)=99.721 E(ANGL)=79.801 | | E(DIHE)=6.223 E(IMPR)=8.102 E(VDW )=35.102 E(ELEC)=177.448 | | E(HARM)=137.984 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=1.689 | | 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 691037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14255.121 E(kin)=3131.051 temperature=213.368 | | Etotal =-17386.172 grad(E)=19.644 E(BOND)=1206.094 E(ANGL)=765.060 | | E(DIHE)=485.933 E(IMPR)=85.246 E(VDW )=1483.259 E(ELEC)=-22056.740 | | E(HARM)=621.508 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=17.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14184.266 E(kin)=2952.861 temperature=201.225 | | Etotal =-17137.126 grad(E)=21.439 E(BOND)=1340.122 E(ANGL)=856.229 | | E(DIHE)=490.117 E(IMPR)=96.541 E(VDW )=1474.529 E(ELEC)=-22069.583 | | E(HARM)=654.077 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=14.169 | | 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)=31.260 E(kin)=70.322 temperature=4.792 | | Etotal =83.105 grad(E)=0.849 E(BOND)=68.553 E(ANGL)=37.886 | | E(DIHE)=2.216 E(IMPR)=5.314 E(VDW )=9.057 E(ELEC)=52.829 | | E(HARM)=11.255 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14350.463 E(kin)=2857.523 temperature=194.728 | | Etotal =-17207.987 grad(E)=21.159 E(BOND)=1324.357 E(ANGL)=833.554 | | E(DIHE)=490.401 E(IMPR)=94.775 E(VDW )=1466.551 E(ELEC)=-22075.259 | | E(HARM)=635.909 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=15.169 | | 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 200 steps ----------------------- | E(kin)+E(total)=486.500 E(kin)=203.151 temperature=13.844 | | Etotal =358.938 grad(E)=1.370 E(BOND)=93.359 E(ANGL)=72.845 | | E(DIHE)=5.505 E(IMPR)=7.572 E(VDW )=31.078 E(ELEC)=155.962 | | E(HARM)=120.089 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=2.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79559 -22.75422 -4.05670 velocity [A/ps] : -0.05414 0.04852 -0.03557 ang. mom. [amu A/ps] : 67776.14068 91073.67244 21709.77513 kin. ener. [Kcal/mol] : 1.92686 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79559 -22.75422 -4.05670 velocity [A/ps] : 0.01666 -0.00773 0.01347 ang. mom. [amu A/ps] : 38324.19931 69017.81538-295663.18648 kin. ener. [Kcal/mol] : 0.15260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79559 -22.75422 -4.05670 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13630.236 E(kin)=4377.444 temperature=298.305 | | Etotal =-18007.680 grad(E)=19.230 E(BOND)=1206.094 E(ANGL)=765.060 | | E(DIHE)=485.933 E(IMPR)=85.246 E(VDW )=1483.259 E(ELEC)=-22056.740 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=17.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10924.867 E(kin)=4220.367 temperature=287.600 | | Etotal =-15145.234 grad(E)=27.475 E(BOND)=1916.527 E(ANGL)=1223.044 | | E(DIHE)=502.456 E(IMPR)=123.967 E(VDW )=1423.700 E(ELEC)=-21362.350 | | E(HARM)=1001.433 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=17.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12026.688 E(kin)=3958.484 temperature=269.754 | | Etotal =-15985.172 grad(E)=25.123 E(BOND)=1649.560 E(ANGL)=1121.989 | | E(DIHE)=493.966 E(IMPR)=100.230 E(VDW )=1496.251 E(ELEC)=-21718.441 | | E(HARM)=847.318 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=16.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=885.150 E(kin)=225.446 temperature=15.363 | | Etotal =753.563 grad(E)=1.795 E(BOND)=131.783 E(ANGL)=120.425 | | E(DIHE)=5.522 E(IMPR)=14.114 E(VDW )=75.747 E(ELEC)=283.380 | | E(HARM)=343.291 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11139.678 E(kin)=4430.986 temperature=301.953 | | Etotal =-15570.663 grad(E)=27.481 E(BOND)=1776.050 E(ANGL)=1256.292 | | E(DIHE)=508.984 E(IMPR)=111.130 E(VDW )=1496.488 E(ELEC)=-21667.625 | | E(HARM)=925.261 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=16.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10934.494 E(kin)=4444.837 temperature=302.897 | | Etotal =-15379.331 grad(E)=26.855 E(BOND)=1796.085 E(ANGL)=1240.085 | | E(DIHE)=504.086 E(IMPR)=118.763 E(VDW )=1473.454 E(ELEC)=-21499.361 | | E(HARM)=960.339 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=18.987 | | 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)=99.920 E(kin)=116.287 temperature=7.924 | | Etotal =172.523 grad(E)=1.086 E(BOND)=86.905 E(ANGL)=73.305 | | E(DIHE)=2.598 E(IMPR)=5.053 E(VDW )=30.263 E(ELEC)=127.148 | | E(HARM)=24.059 E(CDIH)=2.584 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 100 steps ----------------------------- | E(kin)+E(total)=-11480.591 E(kin)=4201.660 temperature=286.326 | | Etotal =-15682.251 grad(E)=25.989 E(BOND)=1722.823 E(ANGL)=1181.037 | | E(DIHE)=499.026 E(IMPR)=109.497 E(VDW )=1484.852 E(ELEC)=-21608.901 | | E(HARM)=903.828 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=17.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=833.642 E(kin)=302.174 temperature=20.592 | | Etotal =624.957 grad(E)=1.717 E(BOND)=133.518 E(ANGL)=115.864 | | E(DIHE)=6.650 E(IMPR)=14.080 E(VDW )=58.793 E(ELEC)=245.427 | | E(HARM)=249.814 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=4.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11023.285 E(kin)=4324.202 temperature=294.676 | | Etotal =-15347.487 grad(E)=26.874 E(BOND)=1747.150 E(ANGL)=1243.739 | | E(DIHE)=509.810 E(IMPR)=110.483 E(VDW )=1558.362 E(ELEC)=-21527.590 | | E(HARM)=984.558 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=18.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11145.912 E(kin)=4378.535 temperature=298.379 | | Etotal =-15524.447 grad(E)=26.548 E(BOND)=1762.400 E(ANGL)=1205.677 | | E(DIHE)=508.290 E(IMPR)=104.853 E(VDW )=1497.691 E(ELEC)=-21610.056 | | E(HARM)=979.345 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=18.124 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.923 E(kin)=88.185 temperature=6.009 | | Etotal =119.839 grad(E)=0.923 E(BOND)=81.131 E(ANGL)=62.403 | | E(DIHE)=1.906 E(IMPR)=3.048 E(VDW )=27.401 E(ELEC)=66.297 | | E(HARM)=28.206 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11369.031 E(kin)=4260.618 temperature=290.343 | | Etotal =-15629.650 grad(E)=26.176 E(BOND)=1736.015 E(ANGL)=1189.250 | | E(DIHE)=502.114 E(IMPR)=107.949 E(VDW )=1489.132 E(ELEC)=-21609.286 | | E(HARM)=929.001 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=17.836 | | 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 150 steps ----------------------- | E(kin)+E(total)=699.655 E(kin)=265.362 temperature=18.083 | | Etotal =520.290 grad(E)=1.523 E(BOND)=120.112 E(ANGL)=101.895 | | E(DIHE)=7.055 E(IMPR)=11.834 E(VDW )=50.905 E(ELEC)=204.014 | | E(HARM)=207.695 E(CDIH)=2.386 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 691065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11175.689 E(kin)=4651.660 temperature=316.991 | | Etotal =-15827.349 grad(E)=25.125 E(BOND)=1639.627 E(ANGL)=1105.063 | | E(DIHE)=498.476 E(IMPR)=100.279 E(VDW )=1482.653 E(ELEC)=-21580.265 | | E(HARM)=899.614 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=18.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11061.759 E(kin)=4435.412 temperature=302.255 | | Etotal =-15497.172 grad(E)=26.655 E(BOND)=1784.081 E(ANGL)=1205.658 | | E(DIHE)=505.594 E(IMPR)=104.718 E(VDW )=1528.713 E(ELEC)=-21603.549 | | E(HARM)=952.556 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=18.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.472 E(kin)=75.016 temperature=5.112 | | Etotal =99.323 grad(E)=0.813 E(BOND)=73.547 E(ANGL)=52.102 | | E(DIHE)=2.914 E(IMPR)=3.772 E(VDW )=17.018 E(ELEC)=68.175 | | E(HARM)=18.919 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=3.328 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11292.213 E(kin)=4304.317 temperature=293.321 | | Etotal =-15596.530 grad(E)=26.296 E(BOND)=1748.032 E(ANGL)=1193.352 | | E(DIHE)=502.984 E(IMPR)=107.141 E(VDW )=1499.027 E(ELEC)=-21607.852 | | E(HARM)=934.890 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=17.937 | | 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 200 steps ----------------------- | E(kin)+E(total)=620.736 E(kin)=244.844 temperature=16.685 | | Etotal =456.928 grad(E)=1.396 E(BOND)=112.275 E(ANGL)=92.283 | | E(DIHE)=6.459 E(IMPR)=10.514 E(VDW )=48.059 E(ELEC)=179.957 | | E(HARM)=180.406 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.634 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79443 -22.75570 -4.05779 velocity [A/ps] : -0.00485 -0.04854 -0.00717 ang. mom. [amu A/ps] : -22446.17506 70187.09357 19191.43279 kin. ener. [Kcal/mol] : 0.71512 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79443 -22.75570 -4.05779 velocity [A/ps] : 0.04864 0.01816 0.00845 ang. mom. [amu A/ps] : -36077.74336 62346.57262-132841.46449 kin. ener. [Kcal/mol] : 0.81399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79443 -22.75570 -4.05779 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10843.956 E(kin)=5883.007 temperature=400.902 | | Etotal =-16726.963 grad(E)=24.621 E(BOND)=1639.627 E(ANGL)=1105.063 | | E(DIHE)=498.476 E(IMPR)=100.279 E(VDW )=1482.653 E(ELEC)=-21580.265 | | E(HARM)=0.000 E(CDIH)=8.424 E(NCS )=0.000 E(NOE )=18.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7671.251 E(kin)=5750.164 temperature=391.850 | | Etotal =-13421.414 grad(E)=31.553 E(BOND)=2296.209 E(ANGL)=1597.864 | | E(DIHE)=519.819 E(IMPR)=129.995 E(VDW )=1374.337 E(ELEC)=-20753.025 | | E(HARM)=1385.422 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=16.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9033.997 E(kin)=5348.543 temperature=364.481 | | Etotal =-14382.540 grad(E)=29.824 E(BOND)=2107.664 E(ANGL)=1442.057 | | E(DIHE)=509.398 E(IMPR)=106.976 E(VDW )=1475.802 E(ELEC)=-21189.621 | | E(HARM)=1135.860 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=20.045 | | 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)=1052.861 E(kin)=249.126 temperature=16.977 | | Etotal =933.734 grad(E)=1.780 E(BOND)=154.931 E(ANGL)=134.224 | | E(DIHE)=5.862 E(IMPR)=11.771 E(VDW )=98.148 E(ELEC)=319.702 | | E(HARM)=466.424 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7962.988 E(kin)=5908.289 temperature=402.625 | | Etotal =-13871.278 grad(E)=32.195 E(BOND)=2321.468 E(ANGL)=1587.346 | | E(DIHE)=512.247 E(IMPR)=127.902 E(VDW )=1527.597 E(ELEC)=-21218.819 | | E(HARM)=1241.464 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=16.528 | | 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)=-7739.757 E(kin)=5924.165 temperature=403.707 | | Etotal =-13663.922 grad(E)=31.645 E(BOND)=2282.923 E(ANGL)=1587.628 | | E(DIHE)=512.851 E(IMPR)=128.351 E(VDW )=1442.428 E(ELEC)=-20910.790 | | E(HARM)=1263.125 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=16.583 | | 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)=120.409 E(kin)=101.964 temperature=6.948 | | Etotal =177.454 grad(E)=0.809 E(BOND)=89.253 E(ANGL)=69.765 | | E(DIHE)=3.990 E(IMPR)=5.133 E(VDW )=43.978 E(ELEC)=145.903 | | E(HARM)=38.259 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8386.877 E(kin)=5636.354 temperature=384.094 | | Etotal =-14023.231 grad(E)=30.735 E(BOND)=2195.294 E(ANGL)=1514.842 | | E(DIHE)=511.124 E(IMPR)=117.664 E(VDW )=1459.115 E(ELEC)=-21050.206 | | E(HARM)=1199.493 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=990.087 E(kin)=345.058 temperature=23.514 | | Etotal =762.088 grad(E)=1.656 E(BOND)=153.830 E(ANGL)=129.381 | | E(DIHE)=5.303 E(IMPR)=14.024 E(VDW )=77.859 E(ELEC)=284.931 | | E(HARM)=336.981 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7917.010 E(kin)=5847.201 temperature=398.462 | | Etotal =-13764.211 grad(E)=31.475 E(BOND)=2320.052 E(ANGL)=1606.709 | | E(DIHE)=503.411 E(IMPR)=125.762 E(VDW )=1535.887 E(ELEC)=-21150.154 | | E(HARM)=1261.263 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=19.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7971.779 E(kin)=5858.889 temperature=399.259 | | Etotal =-13830.667 grad(E)=31.262 E(BOND)=2257.745 E(ANGL)=1568.017 | | E(DIHE)=507.203 E(IMPR)=115.847 E(VDW )=1525.882 E(ELEC)=-21103.226 | | E(HARM)=1265.906 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=20.389 | | 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)=48.516 E(kin)=95.342 temperature=6.497 | | Etotal =107.721 grad(E)=0.848 E(BOND)=82.331 E(ANGL)=60.212 | | E(DIHE)=3.981 E(IMPR)=5.546 E(VDW )=13.254 E(ELEC)=67.221 | | E(HARM)=16.471 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8248.511 E(kin)=5710.533 temperature=389.149 | | Etotal =-13959.043 grad(E)=30.911 E(BOND)=2216.111 E(ANGL)=1532.567 | | E(DIHE)=509.817 E(IMPR)=117.058 E(VDW )=1481.371 E(ELEC)=-21067.879 | | E(HARM)=1221.630 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=19.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=832.219 E(kin)=305.633 temperature=20.828 | | Etotal =631.896 grad(E)=1.459 E(BOND)=137.485 E(ANGL)=114.002 | | E(DIHE)=5.239 E(IMPR)=11.921 E(VDW )=71.348 E(ELEC)=237.180 | | E(HARM)=277.083 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7985.660 E(kin)=6112.402 temperature=416.535 | | Etotal =-14098.062 grad(E)=29.810 E(BOND)=2079.584 E(ANGL)=1471.955 | | E(DIHE)=508.277 E(IMPR)=120.513 E(VDW )=1478.202 E(ELEC)=-21050.821 | | E(HARM)=1248.129 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=28.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7977.501 E(kin)=5887.081 temperature=401.180 | | Etotal =-13864.582 grad(E)=31.232 E(BOND)=2256.795 E(ANGL)=1562.504 | | E(DIHE)=506.496 E(IMPR)=121.667 E(VDW )=1517.398 E(ELEC)=-21134.193 | | E(HARM)=1273.553 E(CDIH)=11.293 E(NCS )=0.000 E(NOE )=19.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.126 E(kin)=83.643 temperature=5.700 | | Etotal =83.928 grad(E)=0.756 E(BOND)=81.577 E(ANGL)=55.917 | | E(DIHE)=1.747 E(IMPR)=4.084 E(VDW )=16.790 E(ELEC)=64.515 | | E(HARM)=24.245 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=4.443 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8180.758 E(kin)=5754.670 temperature=392.157 | | Etotal =-13935.428 grad(E)=30.991 E(BOND)=2226.282 E(ANGL)=1540.051 | | E(DIHE)=508.987 E(IMPR)=118.210 E(VDW )=1490.378 E(ELEC)=-21084.458 | | E(HARM)=1234.611 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=730.370 E(kin)=278.661 temperature=18.990 | | Etotal =550.367 grad(E)=1.326 E(BOND)=127.085 E(ANGL)=103.426 | | E(DIHE)=4.839 E(IMPR)=10.711 E(VDW )=64.278 E(ELEC)=209.895 | | E(HARM)=241.316 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=3.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79224 -22.75361 -4.05464 velocity [A/ps] : 0.03979 0.00041 -0.01368 ang. mom. [amu A/ps] : 60457.39270 6378.09948-121553.71821 kin. ener. [Kcal/mol] : 0.52074 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1931 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79224 -22.75361 -4.05464 velocity [A/ps] : -0.06688 0.04825 0.03571 ang. mom. [amu A/ps] : 177360.13189 10687.41206 -47062.63118 kin. ener. [Kcal/mol] : 2.37580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79224 -22.75361 -4.05464 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8059.728 E(kin)=7286.464 temperature=496.542 | | Etotal =-15346.192 grad(E)=29.245 E(BOND)=2079.584 E(ANGL)=1471.955 | | E(DIHE)=508.277 E(IMPR)=120.513 E(VDW )=1478.202 E(ELEC)=-21050.821 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=28.022 | | 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 689809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4510.481 E(kin)=7204.140 temperature=490.932 | | Etotal =-11714.620 grad(E)=35.385 E(BOND)=2819.259 E(ANGL)=1956.806 | | E(DIHE)=514.098 E(IMPR)=156.441 E(VDW )=1324.889 E(ELEC)=-20250.623 | | E(HARM)=1708.615 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=34.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6065.648 E(kin)=6753.220 temperature=460.204 | | Etotal =-12818.868 grad(E)=33.532 E(BOND)=2524.900 E(ANGL)=1780.800 | | E(DIHE)=514.426 E(IMPR)=130.925 E(VDW )=1445.623 E(ELEC)=-20645.909 | | E(HARM)=1392.639 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=24.297 | | 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)=1195.836 E(kin)=267.660 temperature=18.240 | | Etotal =1079.375 grad(E)=1.567 E(BOND)=168.327 E(ANGL)=160.696 | | E(DIHE)=2.233 E(IMPR)=13.176 E(VDW )=98.890 E(ELEC)=318.523 | | E(HARM)=588.139 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4678.962 E(kin)=7231.238 temperature=492.779 | | Etotal =-11910.199 grad(E)=36.123 E(BOND)=2829.680 E(ANGL)=1964.538 | | E(DIHE)=535.142 E(IMPR)=149.485 E(VDW )=1497.537 E(ELEC)=-20490.157 | | E(HARM)=1569.185 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=28.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4526.145 E(kin)=7367.309 temperature=502.051 | | Etotal =-11893.454 grad(E)=35.429 E(BOND)=2758.503 E(ANGL)=1955.851 | | E(DIHE)=523.854 E(IMPR)=147.232 E(VDW )=1429.649 E(ELEC)=-20296.108 | | E(HARM)=1547.472 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.244 E(kin)=113.703 temperature=7.748 | | Etotal =163.306 grad(E)=0.596 E(BOND)=116.986 E(ANGL)=66.734 | | E(DIHE)=5.508 E(IMPR)=4.296 E(VDW )=55.244 E(ELEC)=124.161 | | E(HARM)=53.885 E(CDIH)=3.044 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 100 steps ----------------------------- | E(kin)+E(total)=-5295.897 E(kin)=7060.265 temperature=481.128 | | Etotal =-12356.161 grad(E)=34.481 E(BOND)=2641.701 E(ANGL)=1868.326 | | E(DIHE)=519.140 E(IMPR)=139.078 E(VDW )=1437.636 E(ELEC)=-20471.009 | | E(HARM)=1470.055 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=25.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1146.224 E(kin)=369.542 temperature=25.183 | | Etotal =899.976 grad(E)=1.518 E(BOND)=186.152 E(ANGL)=150.993 | | E(DIHE)=6.316 E(IMPR)=12.748 E(VDW )=80.495 E(ELEC)=298.373 | | E(HARM)=424.734 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4729.826 E(kin)=7308.993 temperature=498.077 | | Etotal =-12038.819 grad(E)=35.546 E(BOND)=2689.306 E(ANGL)=1908.233 | | E(DIHE)=534.434 E(IMPR)=153.533 E(VDW )=1499.264 E(ELEC)=-20441.507 | | E(HARM)=1579.211 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=32.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4747.173 E(kin)=7346.916 temperature=500.662 | | Etotal =-12094.089 grad(E)=35.153 E(BOND)=2716.569 E(ANGL)=1894.082 | | E(DIHE)=535.880 E(IMPR)=144.559 E(VDW )=1471.433 E(ELEC)=-20449.320 | | E(HARM)=1556.715 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=24.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.471 E(kin)=88.404 temperature=6.024 | | Etotal =89.842 grad(E)=0.667 E(BOND)=97.353 E(ANGL)=57.885 | | E(DIHE)=5.045 E(IMPR)=6.115 E(VDW )=53.425 E(ELEC)=82.381 | | E(HARM)=27.410 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=4.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5112.989 E(kin)=7155.815 temperature=487.639 | | Etotal =-12268.804 grad(E)=34.705 E(BOND)=2666.657 E(ANGL)=1876.911 | | E(DIHE)=524.720 E(IMPR)=140.905 E(VDW )=1448.901 E(ELEC)=-20463.779 | | E(HARM)=1498.942 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=25.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=971.272 E(kin)=334.523 temperature=22.796 | | Etotal =746.944 grad(E)=1.336 E(BOND)=165.851 E(ANGL)=128.311 | | E(DIHE)=9.867 E(IMPR)=11.291 E(VDW )=74.329 E(ELEC)=248.431 | | E(HARM)=349.550 E(CDIH)=4.034 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 | ------------------------------------------------------------------------------- NBONDS: found 690278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4800.454 E(kin)=7594.428 temperature=517.529 | | Etotal =-12394.882 grad(E)=33.628 E(BOND)=2554.313 E(ANGL)=1789.278 | | E(DIHE)=522.415 E(IMPR)=157.878 E(VDW )=1494.834 E(ELEC)=-20447.009 | | E(HARM)=1490.594 E(CDIH)=11.610 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4733.502 E(kin)=7353.555 temperature=501.114 | | Etotal =-12087.057 grad(E)=35.176 E(BOND)=2703.487 E(ANGL)=1912.146 | | E(DIHE)=528.216 E(IMPR)=160.243 E(VDW )=1469.703 E(ELEC)=-20462.670 | | E(HARM)=1558.825 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=27.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.952 E(kin)=90.716 temperature=6.182 | | Etotal =100.705 grad(E)=0.711 E(BOND)=90.019 E(ANGL)=59.486 | | E(DIHE)=7.435 E(IMPR)=5.131 E(VDW )=16.010 E(ELEC)=68.864 | | E(HARM)=22.749 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5018.117 E(kin)=7205.250 temperature=491.008 | | Etotal =-12223.367 grad(E)=34.823 E(BOND)=2675.865 E(ANGL)=1885.720 | | E(DIHE)=525.594 E(IMPR)=145.740 E(VDW )=1454.102 E(ELEC)=-20463.502 | | E(HARM)=1513.913 E(CDIH)=13.362 E(NCS )=0.000 E(NOE )=25.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=857.196 E(kin)=305.480 temperature=20.817 | | Etotal =653.584 grad(E)=1.227 E(BOND)=151.361 E(ANGL)=116.039 | | E(DIHE)=9.440 E(IMPR)=13.126 E(VDW )=65.489 E(ELEC)=217.886 | | E(HARM)=304.041 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.01685 -0.06453 -0.00063 ang. mom. [amu A/ps] : 132063.23116 -37747.74459 57182.89181 kin. ener. [Kcal/mol] : 1.30873 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: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 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= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00616 0.06798 0.08452 ang. mom. [amu A/ps] : 220560.64740 81195.53045 163582.25260 kin. ener. [Kcal/mol] : 3.47163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 689381 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)=-5570.498 E(kin)=7270.148 temperature=495.430 | | Etotal =-12840.646 grad(E)=33.136 E(BOND)=2554.313 E(ANGL)=1789.278 | | E(DIHE)=1567.244 E(IMPR)=157.878 E(VDW )=1494.834 E(ELEC)=-20447.009 | | E(HARM)=0.000 E(CDIH)=11.610 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 | ------------------------------------------------------------------------------- NBONDS: found 688997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4312.438 E(kin)=7342.470 temperature=500.359 | | Etotal =-11654.908 grad(E)=34.348 E(BOND)=2631.477 E(ANGL)=2080.447 | | E(DIHE)=1485.119 E(IMPR)=178.841 E(VDW )=1207.645 E(ELEC)=-19281.401 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=30.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4875.289 E(kin)=7183.296 temperature=489.512 | | Etotal =-12058.585 grad(E)=34.323 E(BOND)=2660.949 E(ANGL)=2005.375 | | E(DIHE)=1503.959 E(IMPR)=172.886 E(VDW )=1485.420 E(ELEC)=-19927.873 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=26.183 | | 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)=423.429 E(kin)=89.853 temperature=6.123 | | Etotal =404.166 grad(E)=0.652 E(BOND)=83.599 E(ANGL)=88.386 | | E(DIHE)=21.854 E(IMPR)=5.971 E(VDW )=105.398 E(ELEC)=373.272 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=9.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3653.903 E(kin)=7328.696 temperature=499.420 | | Etotal =-10982.599 grad(E)=35.568 E(BOND)=2676.816 E(ANGL)=2251.810 | | E(DIHE)=1471.233 E(IMPR)=188.185 E(VDW )=607.796 E(ELEC)=-18214.406 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=21.938 | | 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)=-4010.300 E(kin)=7258.155 temperature=494.613 | | Etotal =-11268.455 grad(E)=35.258 E(BOND)=2737.652 E(ANGL)=2152.773 | | E(DIHE)=1464.938 E(IMPR)=180.766 E(VDW )=838.594 E(ELEC)=-18680.691 | | E(HARM)=0.000 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.736 E(kin)=79.830 temperature=5.440 | | Etotal =235.934 grad(E)=0.596 E(BOND)=74.245 E(ANGL)=61.074 | | E(DIHE)=9.692 E(IMPR)=7.879 E(VDW )=168.466 E(ELEC)=354.594 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=2.880 | | 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)=-4442.794 E(kin)=7220.725 temperature=492.062 | | Etotal =-11663.520 grad(E)=34.791 E(BOND)=2699.300 E(ANGL)=2079.074 | | E(DIHE)=1484.449 E(IMPR)=176.826 E(VDW )=1162.007 E(ELEC)=-19304.282 | | E(HARM)=0.000 E(CDIH)=13.426 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 100 steps ----------------------- | E(kin)+E(total)=546.913 E(kin)=92.866 temperature=6.328 | | Etotal =515.348 grad(E)=0.780 E(BOND)=87.871 E(ANGL)=105.843 | | E(DIHE)=25.815 E(IMPR)=8.024 E(VDW )=352.620 E(ELEC)=722.081 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3397.108 E(kin)=7270.281 temperature=495.439 | | Etotal =-10667.390 grad(E)=36.661 E(BOND)=2777.877 E(ANGL)=2320.949 | | E(DIHE)=1485.565 E(IMPR)=198.432 E(VDW )=530.741 E(ELEC)=-18010.634 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=18.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3538.449 E(kin)=7307.859 temperature=498.000 | | Etotal =-10846.308 grad(E)=35.747 E(BOND)=2778.802 E(ANGL)=2222.790 | | E(DIHE)=1480.937 E(IMPR)=193.248 E(VDW )=539.889 E(ELEC)=-18100.189 | | E(HARM)=0.000 E(CDIH)=15.239 E(NCS )=0.000 E(NOE )=22.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.904 E(kin)=75.539 temperature=5.148 | | Etotal =111.312 grad(E)=0.567 E(BOND)=69.666 E(ANGL)=56.471 | | E(DIHE)=15.336 E(IMPR)=6.847 E(VDW )=64.245 E(ELEC)=113.242 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4141.346 E(kin)=7249.770 temperature=494.042 | | Etotal =-11391.116 grad(E)=35.109 E(BOND)=2725.801 E(ANGL)=2126.979 | | E(DIHE)=1483.278 E(IMPR)=182.300 E(VDW )=954.634 E(ELEC)=-18902.918 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=24.778 | | 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 150 steps ----------------------- | E(kin)+E(total)=619.011 E(kin)=96.637 temperature=6.585 | | Etotal =574.103 grad(E)=0.846 E(BOND)=90.388 E(ANGL)=114.548 | | E(DIHE)=22.922 E(IMPR)=10.885 E(VDW )=412.646 E(ELEC)=821.013 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3404.196 E(kin)=7264.642 temperature=495.055 | | Etotal =-10668.838 grad(E)=36.549 E(BOND)=2766.808 E(ANGL)=2294.426 | | E(DIHE)=1469.290 E(IMPR)=209.831 E(VDW )=518.469 E(ELEC)=-17957.259 | | E(HARM)=0.000 E(CDIH)=12.994 E(NCS )=0.000 E(NOE )=16.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3359.973 E(kin)=7338.955 temperature=500.119 | | Etotal =-10698.928 grad(E)=35.933 E(BOND)=2786.151 E(ANGL)=2246.685 | | E(DIHE)=1482.775 E(IMPR)=208.467 E(VDW )=504.018 E(ELEC)=-17960.533 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=21.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.489 E(kin)=60.644 temperature=4.133 | | Etotal =67.892 grad(E)=0.470 E(BOND)=56.016 E(ANGL)=57.627 | | E(DIHE)=7.500 E(IMPR)=4.550 E(VDW )=29.351 E(ELEC)=37.845 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3946.003 E(kin)=7272.066 temperature=495.561 | | Etotal =-11218.069 grad(E)=35.315 E(BOND)=2740.889 E(ANGL)=2156.906 | | E(DIHE)=1483.152 E(IMPR)=188.842 E(VDW )=841.980 E(ELEC)=-18667.321 | | E(HARM)=0.000 E(CDIH)=13.600 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=634.082 E(kin)=97.030 temperature=6.612 | | Etotal =581.535 grad(E)=0.848 E(BOND)=87.148 E(ANGL)=115.576 | | E(DIHE)=20.203 E(IMPR)=14.914 E(VDW )=407.426 E(ELEC)=820.013 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3265.100 E(kin)=7343.378 temperature=500.421 | | Etotal =-10608.478 grad(E)=36.337 E(BOND)=2782.074 E(ANGL)=2224.752 | | E(DIHE)=1483.963 E(IMPR)=190.426 E(VDW )=391.825 E(ELEC)=-17709.531 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=16.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.226 E(kin)=7321.411 temperature=498.924 | | Etotal =-10635.638 grad(E)=35.987 E(BOND)=2799.338 E(ANGL)=2239.256 | | E(DIHE)=1482.721 E(IMPR)=209.479 E(VDW )=491.785 E(ELEC)=-17897.424 | | E(HARM)=0.000 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=23.480 | | 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)=48.161 E(kin)=63.669 temperature=4.339 | | Etotal =70.415 grad(E)=0.421 E(BOND)=40.270 E(ANGL)=47.696 | | E(DIHE)=7.270 E(IMPR)=8.891 E(VDW )=71.017 E(ELEC)=99.434 | | E(HARM)=0.000 E(CDIH)=5.830 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 250 steps ----------------------------- | E(kin)+E(total)=-3819.647 E(kin)=7281.935 temperature=496.234 | | Etotal =-11101.583 grad(E)=35.450 E(BOND)=2752.578 E(ANGL)=2173.376 | | E(DIHE)=1483.066 E(IMPR)=192.969 E(VDW )=771.941 E(ELEC)=-18513.342 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=621.269 E(kin)=93.446 temperature=6.368 | | Etotal =570.802 grad(E)=0.826 E(BOND)=83.347 E(ANGL)=110.573 | | E(DIHE)=18.361 E(IMPR)=16.183 E(VDW )=391.698 E(ELEC)=796.714 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3176.512 E(kin)=7357.919 temperature=501.411 | | Etotal =-10534.431 grad(E)=35.906 E(BOND)=2777.586 E(ANGL)=2238.504 | | E(DIHE)=1509.231 E(IMPR)=187.138 E(VDW )=419.677 E(ELEC)=-17706.768 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=23.345 | | 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)=-3203.529 E(kin)=7325.713 temperature=499.217 | | Etotal =-10529.243 grad(E)=36.073 E(BOND)=2816.608 E(ANGL)=2253.418 | | E(DIHE)=1489.268 E(IMPR)=201.152 E(VDW )=405.235 E(ELEC)=-17736.734 | | E(HARM)=0.000 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=24.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.159 E(kin)=61.533 temperature=4.193 | | Etotal =66.827 grad(E)=0.479 E(BOND)=57.233 E(ANGL)=40.700 | | E(DIHE)=12.761 E(IMPR)=11.564 E(VDW )=20.461 E(ELEC)=46.756 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3716.961 E(kin)=7289.232 temperature=496.731 | | Etotal =-11006.193 grad(E)=35.554 E(BOND)=2763.250 E(ANGL)=2186.716 | | E(DIHE)=1484.100 E(IMPR)=194.333 E(VDW )=710.824 E(ELEC)=-18383.907 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=23.998 | | 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 300 steps ----------------------- | E(kin)+E(total)=612.025 E(kin)=90.410 temperature=6.161 | | Etotal =563.696 grad(E)=0.813 E(BOND)=83.092 E(ANGL)=106.558 | | E(DIHE)=17.704 E(IMPR)=15.806 E(VDW )=382.887 E(ELEC)=783.002 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3014.010 E(kin)=7384.104 temperature=503.196 | | Etotal =-10398.113 grad(E)=35.606 E(BOND)=2775.037 E(ANGL)=2265.176 | | E(DIHE)=1487.496 E(IMPR)=187.938 E(VDW )=409.934 E(ELEC)=-17573.164 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=37.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.479 E(kin)=7315.969 temperature=498.553 | | Etotal =-10389.448 grad(E)=36.198 E(BOND)=2824.524 E(ANGL)=2283.107 | | E(DIHE)=1497.390 E(IMPR)=192.535 E(VDW )=446.225 E(ELEC)=-17676.798 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=28.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.217 E(kin)=49.518 temperature=3.374 | | Etotal =55.790 grad(E)=0.307 E(BOND)=45.323 E(ANGL)=41.091 | | E(DIHE)=5.941 E(IMPR)=6.199 E(VDW )=25.968 E(ELEC)=41.977 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.324 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-3625.035 E(kin)=7293.051 temperature=496.991 | | Etotal =-10918.086 grad(E)=35.646 E(BOND)=2772.004 E(ANGL)=2200.486 | | E(DIHE)=1485.998 E(IMPR)=194.076 E(VDW )=673.024 E(ELEC)=-18282.892 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=24.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=609.935 E(kin)=86.280 temperature=5.880 | | Etotal =565.138 grad(E)=0.795 E(BOND)=81.677 E(ANGL)=105.410 | | E(DIHE)=17.185 E(IMPR)=14.833 E(VDW )=366.509 E(ELEC)=766.149 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=5.605 | | 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 642563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3033.697 E(kin)=7371.693 temperature=502.350 | | Etotal =-10405.389 grad(E)=36.011 E(BOND)=2778.261 E(ANGL)=2319.789 | | E(DIHE)=1472.598 E(IMPR)=203.385 E(VDW )=389.637 E(ELEC)=-17610.764 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=22.289 | | 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)=-3024.390 E(kin)=7341.892 temperature=500.319 | | Etotal =-10366.282 grad(E)=36.181 E(BOND)=2822.981 E(ANGL)=2279.370 | | E(DIHE)=1477.279 E(IMPR)=192.642 E(VDW )=423.743 E(ELEC)=-17604.749 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=27.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.748 E(kin)=56.450 temperature=3.847 | | Etotal =57.052 grad(E)=0.330 E(BOND)=52.320 E(ANGL)=43.336 | | E(DIHE)=8.909 E(IMPR)=7.708 E(VDW )=18.328 E(ELEC)=30.216 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3549.954 E(kin)=7299.156 temperature=497.407 | | Etotal =-10849.111 grad(E)=35.712 E(BOND)=2778.376 E(ANGL)=2210.347 | | E(DIHE)=1484.908 E(IMPR)=193.897 E(VDW )=641.864 E(ELEC)=-18198.124 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=604.174 E(kin)=84.693 temperature=5.771 | | Etotal =559.614 grad(E)=0.773 E(BOND)=80.397 E(ANGL)=103.140 | | E(DIHE)=16.633 E(IMPR)=14.148 E(VDW )=352.670 E(ELEC)=751.016 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=5.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3079.587 E(kin)=7333.068 temperature=499.718 | | Etotal =-10412.655 grad(E)=35.805 E(BOND)=2886.908 E(ANGL)=2239.573 | | E(DIHE)=1469.062 E(IMPR)=200.650 E(VDW )=460.508 E(ELEC)=-17703.769 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=22.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.114 E(kin)=7341.364 temperature=500.283 | | Etotal =-10390.478 grad(E)=36.091 E(BOND)=2810.355 E(ANGL)=2289.945 | | E(DIHE)=1464.475 E(IMPR)=223.520 E(VDW )=451.964 E(ELEC)=-17674.175 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=24.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.713 E(kin)=47.571 temperature=3.242 | | Etotal =49.815 grad(E)=0.319 E(BOND)=39.959 E(ANGL)=37.401 | | E(DIHE)=14.004 E(IMPR)=11.628 E(VDW )=29.882 E(ELEC)=40.048 | | E(HARM)=0.000 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3494.306 E(kin)=7303.846 temperature=497.727 | | Etotal =-10798.152 grad(E)=35.755 E(BOND)=2781.929 E(ANGL)=2219.191 | | E(DIHE)=1482.638 E(IMPR)=197.188 E(VDW )=620.764 E(ELEC)=-18139.907 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=590.994 E(kin)=82.482 temperature=5.621 | | Etotal =547.195 grad(E)=0.746 E(BOND)=77.614 E(ANGL)=101.178 | | E(DIHE)=17.577 E(IMPR)=16.722 E(VDW )=337.961 E(ELEC)=727.081 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=5.744 | | 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 638687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3057.644 E(kin)=7392.209 temperature=503.748 | | Etotal =-10449.854 grad(E)=35.518 E(BOND)=2804.594 E(ANGL)=2194.759 | | E(DIHE)=1461.168 E(IMPR)=218.593 E(VDW )=536.249 E(ELEC)=-17716.354 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=36.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.971 E(kin)=7336.055 temperature=499.922 | | Etotal =-10386.027 grad(E)=36.026 E(BOND)=2805.869 E(ANGL)=2230.306 | | E(DIHE)=1460.963 E(IMPR)=204.492 E(VDW )=509.946 E(ELEC)=-17641.235 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=28.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.254 E(kin)=45.821 temperature=3.123 | | Etotal =51.731 grad(E)=0.285 E(BOND)=46.711 E(ANGL)=36.864 | | E(DIHE)=9.901 E(IMPR)=6.559 E(VDW )=29.167 E(ELEC)=39.373 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=5.211 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3449.872 E(kin)=7307.067 temperature=497.946 | | Etotal =-10756.939 grad(E)=35.782 E(BOND)=2784.323 E(ANGL)=2220.303 | | E(DIHE)=1480.470 E(IMPR)=197.919 E(VDW )=609.682 E(ELEC)=-18090.040 | | E(HARM)=0.000 E(CDIH)=15.075 E(NCS )=0.000 E(NOE )=25.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=576.368 E(kin)=80.164 temperature=5.463 | | Etotal =533.886 grad(E)=0.718 E(BOND)=75.441 E(ANGL)=96.749 | | E(DIHE)=18.169 E(IMPR)=16.148 E(VDW )=322.469 E(ELEC)=705.916 | | E(HARM)=0.000 E(CDIH)=5.126 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 637414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3000.789 E(kin)=7388.066 temperature=503.466 | | Etotal =-10388.854 grad(E)=35.712 E(BOND)=2853.897 E(ANGL)=2198.360 | | E(DIHE)=1469.742 E(IMPR)=194.411 E(VDW )=475.852 E(ELEC)=-17626.671 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=29.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3020.073 E(kin)=7330.056 temperature=499.513 | | Etotal =-10350.130 grad(E)=36.076 E(BOND)=2802.741 E(ANGL)=2264.307 | | E(DIHE)=1469.081 E(IMPR)=207.478 E(VDW )=528.829 E(ELEC)=-17671.294 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=30.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.909 E(kin)=54.024 temperature=3.682 | | Etotal =61.917 grad(E)=0.434 E(BOND)=41.830 E(ANGL)=39.899 | | E(DIHE)=10.421 E(IMPR)=7.390 E(VDW )=20.675 E(ELEC)=25.461 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=3.301 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3410.800 E(kin)=7309.157 temperature=498.089 | | Etotal =-10719.956 grad(E)=35.808 E(BOND)=2785.997 E(ANGL)=2224.303 | | E(DIHE)=1479.435 E(IMPR)=198.788 E(VDW )=602.332 E(ELEC)=-18051.972 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=25.772 | | 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 550 steps ----------------------- | E(kin)+E(total)=563.347 E(kin)=78.429 temperature=5.345 | | Etotal =522.635 grad(E)=0.702 E(BOND)=73.219 E(ANGL)=93.884 | | E(DIHE)=17.908 E(IMPR)=15.798 E(VDW )=308.402 E(ELEC)=683.788 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3020.897 E(kin)=7360.105 temperature=501.560 | | Etotal =-10381.002 grad(E)=35.890 E(BOND)=2709.812 E(ANGL)=2287.991 | | E(DIHE)=1461.312 E(IMPR)=211.906 E(VDW )=448.055 E(ELEC)=-17542.508 | | E(HARM)=0.000 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=31.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3012.186 E(kin)=7339.518 temperature=500.158 | | Etotal =-10351.704 grad(E)=36.085 E(BOND)=2807.394 E(ANGL)=2256.773 | | E(DIHE)=1458.071 E(IMPR)=203.356 E(VDW )=464.165 E(ELEC)=-17586.558 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=29.504 | | 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)=19.532 E(kin)=55.272 temperature=3.767 | | Etotal =57.642 grad(E)=0.409 E(BOND)=43.042 E(ANGL)=48.348 | | E(DIHE)=11.960 E(IMPR)=6.933 E(VDW )=29.618 E(ELEC)=12.947 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=5.747 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3377.582 E(kin)=7311.687 temperature=498.261 | | Etotal =-10689.269 grad(E)=35.831 E(BOND)=2787.780 E(ANGL)=2227.009 | | E(DIHE)=1477.655 E(IMPR)=199.168 E(VDW )=590.818 E(ELEC)=-18013.188 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=26.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=550.529 E(kin)=77.223 temperature=5.262 | | Etotal =510.902 grad(E)=0.687 E(BOND)=71.440 E(ANGL)=91.406 | | E(DIHE)=18.460 E(IMPR)=15.309 E(VDW )=297.854 E(ELEC)=667.205 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3008.531 E(kin)=7317.978 temperature=498.690 | | Etotal =-10326.509 grad(E)=36.289 E(BOND)=2804.444 E(ANGL)=2298.614 | | E(DIHE)=1468.085 E(IMPR)=204.503 E(VDW )=503.105 E(ELEC)=-17643.585 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=25.945 | | 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)=-2984.972 E(kin)=7336.489 temperature=499.951 | | Etotal =-10321.461 grad(E)=36.153 E(BOND)=2803.626 E(ANGL)=2273.332 | | E(DIHE)=1459.648 E(IMPR)=202.711 E(VDW )=494.876 E(ELEC)=-17601.937 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=30.459 | | 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)=20.214 E(kin)=58.533 temperature=3.989 | | Etotal =62.300 grad(E)=0.468 E(BOND)=39.805 E(ANGL)=48.497 | | E(DIHE)=6.265 E(IMPR)=3.758 E(VDW )=21.162 E(ELEC)=28.950 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3347.381 E(kin)=7313.595 temperature=498.391 | | Etotal =-10660.976 grad(E)=35.856 E(BOND)=2788.999 E(ANGL)=2230.572 | | E(DIHE)=1476.270 E(IMPR)=199.441 E(VDW )=583.438 E(ELEC)=-17981.553 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=26.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=539.208 E(kin)=76.236 temperature=5.195 | | Etotal =500.846 grad(E)=0.678 E(BOND)=69.647 E(ANGL)=89.697 | | E(DIHE)=18.455 E(IMPR)=14.776 E(VDW )=287.369 E(ELEC)=650.379 | | E(HARM)=0.000 E(CDIH)=5.010 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 | ------------------------------------------------------------------------------- NBONDS: found 635571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3001.441 E(kin)=7257.911 temperature=494.596 | | Etotal =-10259.351 grad(E)=36.664 E(BOND)=2761.543 E(ANGL)=2330.751 | | E(DIHE)=1445.613 E(IMPR)=206.832 E(VDW )=482.928 E(ELEC)=-17546.227 | | E(HARM)=0.000 E(CDIH)=29.367 E(NCS )=0.000 E(NOE )=29.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3055.330 E(kin)=7336.267 temperature=499.936 | | Etotal =-10391.597 grad(E)=36.020 E(BOND)=2793.626 E(ANGL)=2242.024 | | E(DIHE)=1445.591 E(IMPR)=200.126 E(VDW )=497.760 E(ELEC)=-17611.636 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=24.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.803 E(kin)=60.527 temperature=4.125 | | Etotal =71.707 grad(E)=0.433 E(BOND)=41.140 E(ANGL)=54.340 | | E(DIHE)=6.973 E(IMPR)=11.179 E(VDW )=21.039 E(ELEC)=68.858 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=2.975 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3326.520 E(kin)=7315.214 temperature=498.501 | | Etotal =-10641.735 grad(E)=35.868 E(BOND)=2789.330 E(ANGL)=2231.390 | | E(DIHE)=1474.078 E(IMPR)=199.490 E(VDW )=577.318 E(ELEC)=-17955.130 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=26.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=525.112 E(kin)=75.449 temperature=5.142 | | Etotal =487.965 grad(E)=0.665 E(BOND)=68.019 E(ANGL)=87.695 | | E(DIHE)=19.549 E(IMPR)=14.550 E(VDW )=277.850 E(ELEC)=634.188 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2911.485 E(kin)=7371.196 temperature=502.316 | | Etotal =-10282.680 grad(E)=36.825 E(BOND)=2844.964 E(ANGL)=2263.678 | | E(DIHE)=1451.739 E(IMPR)=202.128 E(VDW )=478.648 E(ELEC)=-17572.123 | | E(HARM)=0.000 E(CDIH)=21.967 E(NCS )=0.000 E(NOE )=26.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.993 E(kin)=7329.967 temperature=499.507 | | Etotal =-10292.960 grad(E)=36.147 E(BOND)=2807.096 E(ANGL)=2220.818 | | E(DIHE)=1454.800 E(IMPR)=207.094 E(VDW )=477.406 E(ELEC)=-17501.918 | | E(HARM)=0.000 E(CDIH)=19.823 E(NCS )=0.000 E(NOE )=21.920 | | 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)=27.254 E(kin)=58.450 temperature=3.983 | | Etotal =62.662 grad(E)=0.441 E(BOND)=34.116 E(ANGL)=51.776 | | E(DIHE)=10.065 E(IMPR)=8.021 E(VDW )=24.609 E(ELEC)=27.549 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3302.285 E(kin)=7316.198 temperature=498.568 | | Etotal =-10618.483 grad(E)=35.887 E(BOND)=2790.514 E(ANGL)=2230.685 | | E(DIHE)=1472.793 E(IMPR)=199.997 E(VDW )=570.657 E(ELEC)=-17924.916 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=25.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=515.395 E(kin)=74.528 temperature=5.079 | | Etotal =479.652 grad(E)=0.656 E(BOND)=66.448 E(ANGL)=85.811 | | E(DIHE)=19.661 E(IMPR)=14.334 E(VDW )=269.658 E(ELEC)=623.067 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=5.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2897.444 E(kin)=7358.077 temperature=501.422 | | Etotal =-10255.521 grad(E)=36.295 E(BOND)=2770.024 E(ANGL)=2336.610 | | E(DIHE)=1479.669 E(IMPR)=197.975 E(VDW )=462.844 E(ELEC)=-17539.710 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=21.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.957 E(kin)=7335.159 temperature=499.861 | | Etotal =-10234.116 grad(E)=36.169 E(BOND)=2803.874 E(ANGL)=2278.532 | | E(DIHE)=1453.668 E(IMPR)=211.777 E(VDW )=468.798 E(ELEC)=-17492.549 | | E(HARM)=0.000 E(CDIH)=16.840 E(NCS )=0.000 E(NOE )=24.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.409 E(kin)=67.221 temperature=4.581 | | Etotal =80.294 grad(E)=0.528 E(BOND)=30.204 E(ANGL)=55.065 | | E(DIHE)=9.900 E(IMPR)=9.810 E(VDW )=31.955 E(ELEC)=56.420 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3277.077 E(kin)=7317.383 temperature=498.649 | | Etotal =-10594.460 grad(E)=35.904 E(BOND)=2791.349 E(ANGL)=2233.676 | | E(DIHE)=1471.598 E(IMPR)=200.733 E(VDW )=564.291 E(ELEC)=-17897.893 | | E(HARM)=0.000 E(CDIH)=15.867 E(NCS )=0.000 E(NOE )=25.920 | | 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 800 steps ----------------------- | E(kin)+E(total)=508.616 E(kin)=74.234 temperature=5.059 | | Etotal =474.074 grad(E)=0.652 E(BOND)=64.861 E(ANGL)=85.011 | | E(DIHE)=19.748 E(IMPR)=14.379 E(VDW )=262.379 E(ELEC)=612.455 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2952.124 E(kin)=7337.449 temperature=500.017 | | Etotal =-10289.573 grad(E)=35.785 E(BOND)=2775.647 E(ANGL)=2245.210 | | E(DIHE)=1450.828 E(IMPR)=222.880 E(VDW )=370.704 E(ELEC)=-17410.949 | | E(HARM)=0.000 E(CDIH)=29.346 E(NCS )=0.000 E(NOE )=26.761 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2916.987 E(kin)=7341.943 temperature=500.323 | | Etotal =-10258.929 grad(E)=36.139 E(BOND)=2801.291 E(ANGL)=2251.042 | | E(DIHE)=1464.071 E(IMPR)=209.162 E(VDW )=407.110 E(ELEC)=-17434.821 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=26.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.456 E(kin)=39.677 temperature=2.704 | | Etotal =45.797 grad(E)=0.382 E(BOND)=35.408 E(ANGL)=47.599 | | E(DIHE)=8.640 E(IMPR)=12.728 E(VDW )=31.102 E(ELEC)=47.515 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3255.895 E(kin)=7318.828 temperature=498.748 | | Etotal =-10574.723 grad(E)=35.918 E(BOND)=2791.934 E(ANGL)=2234.697 | | E(DIHE)=1471.155 E(IMPR)=201.229 E(VDW )=555.045 E(ELEC)=-17870.654 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=25.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=500.664 E(kin)=72.887 temperature=4.967 | | Etotal =466.779 grad(E)=0.642 E(BOND)=63.550 E(ANGL)=83.377 | | E(DIHE)=19.353 E(IMPR)=14.425 E(VDW )=257.328 E(ELEC)=604.187 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=5.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2884.583 E(kin)=7391.266 temperature=503.684 | | Etotal =-10275.849 grad(E)=35.741 E(BOND)=2843.517 E(ANGL)=2221.576 | | E(DIHE)=1464.950 E(IMPR)=206.427 E(VDW )=492.091 E(ELEC)=-17543.572 | | E(HARM)=0.000 E(CDIH)=17.268 E(NCS )=0.000 E(NOE )=21.894 | | 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)=-2932.684 E(kin)=7329.867 temperature=499.500 | | Etotal =-10262.551 grad(E)=36.125 E(BOND)=2804.676 E(ANGL)=2246.089 | | E(DIHE)=1457.551 E(IMPR)=212.106 E(VDW )=416.666 E(ELEC)=-17442.886 | | E(HARM)=0.000 E(CDIH)=17.814 E(NCS )=0.000 E(NOE )=25.432 | | 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)=36.078 E(kin)=60.354 temperature=4.113 | | Etotal =68.790 grad(E)=0.355 E(BOND)=44.917 E(ANGL)=43.624 | | E(DIHE)=11.115 E(IMPR)=8.262 E(VDW )=35.901 E(ELEC)=42.374 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=7.233 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3237.939 E(kin)=7319.441 temperature=498.789 | | Etotal =-10557.380 grad(E)=35.929 E(BOND)=2792.642 E(ANGL)=2235.330 | | E(DIHE)=1470.399 E(IMPR)=201.833 E(VDW )=547.357 E(ELEC)=-17846.889 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=25.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=492.232 E(kin)=72.292 temperature=4.926 | | Etotal =459.515 grad(E)=0.631 E(BOND)=62.729 E(ANGL)=81.720 | | E(DIHE)=19.244 E(IMPR)=14.370 E(VDW )=252.221 E(ELEC)=595.367 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=5.749 | | 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 636742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2894.754 E(kin)=7371.531 temperature=502.339 | | Etotal =-10266.285 grad(E)=35.714 E(BOND)=2837.448 E(ANGL)=2186.695 | | E(DIHE)=1450.017 E(IMPR)=209.885 E(VDW )=426.881 E(ELEC)=-17421.443 | | E(HARM)=0.000 E(CDIH)=23.288 E(NCS )=0.000 E(NOE )=20.945 | | 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)=-2886.009 E(kin)=7338.341 temperature=500.077 | | Etotal =-10224.350 grad(E)=36.183 E(BOND)=2801.810 E(ANGL)=2246.856 | | E(DIHE)=1455.162 E(IMPR)=213.972 E(VDW )=467.599 E(ELEC)=-17446.482 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=19.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.354 E(kin)=49.138 temperature=3.349 | | Etotal =50.502 grad(E)=0.305 E(BOND)=38.367 E(ANGL)=29.378 | | E(DIHE)=8.647 E(IMPR)=6.400 E(VDW )=17.539 E(ELEC)=27.827 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=1.907 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3219.416 E(kin)=7320.436 temperature=498.857 | | Etotal =-10539.852 grad(E)=35.943 E(BOND)=2793.124 E(ANGL)=2235.937 | | E(DIHE)=1469.597 E(IMPR)=202.472 E(VDW )=543.159 E(ELEC)=-17825.815 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=25.587 | | 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 950 steps ----------------------- | E(kin)+E(total)=485.523 E(kin)=71.386 temperature=4.865 | | Etotal =453.547 grad(E)=0.621 E(BOND)=61.721 E(ANGL)=79.866 | | E(DIHE)=19.140 E(IMPR)=14.323 E(VDW )=246.172 E(ELEC)=586.380 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=5.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2893.719 E(kin)=7309.648 temperature=498.122 | | Etotal =-10203.366 grad(E)=36.247 E(BOND)=2873.704 E(ANGL)=2236.652 | | E(DIHE)=1439.800 E(IMPR)=210.377 E(VDW )=376.757 E(ELEC)=-17366.929 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=17.259 | | 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)=-2862.463 E(kin)=7336.607 temperature=499.959 | | Etotal =-10199.071 grad(E)=36.184 E(BOND)=2819.141 E(ANGL)=2237.444 | | E(DIHE)=1457.336 E(IMPR)=215.239 E(VDW )=427.668 E(ELEC)=-17397.986 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=23.319 | | 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)=22.024 E(kin)=51.534 temperature=3.512 | | Etotal =52.271 grad(E)=0.250 E(BOND)=41.561 E(ANGL)=27.553 | | E(DIHE)=10.544 E(IMPR)=6.666 E(VDW )=18.127 E(ELEC)=26.267 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3201.569 E(kin)=7321.244 temperature=498.912 | | Etotal =-10522.813 grad(E)=35.955 E(BOND)=2794.425 E(ANGL)=2236.012 | | E(DIHE)=1468.984 E(IMPR)=203.110 E(VDW )=537.385 E(ELEC)=-17804.423 | | E(HARM)=0.000 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=25.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=479.607 E(kin)=70.615 temperature=4.812 | | Etotal =448.411 grad(E)=0.610 E(BOND)=61.135 E(ANGL)=78.088 | | E(DIHE)=18.993 E(IMPR)=14.313 E(VDW )=241.289 E(ELEC)=579.118 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=5.766 | | 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 637439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2886.762 E(kin)=7426.579 temperature=506.090 | | Etotal =-10313.341 grad(E)=35.645 E(BOND)=2774.478 E(ANGL)=2238.546 | | E(DIHE)=1449.881 E(IMPR)=207.738 E(VDW )=555.438 E(ELEC)=-17573.968 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=22.404 | | 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)=-2872.469 E(kin)=7338.639 temperature=500.098 | | Etotal =-10211.108 grad(E)=36.121 E(BOND)=2803.412 E(ANGL)=2246.348 | | E(DIHE)=1442.771 E(IMPR)=217.648 E(VDW )=492.839 E(ELEC)=-17451.135 | | E(HARM)=0.000 E(CDIH)=14.797 E(NCS )=0.000 E(NOE )=22.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.122 E(kin)=38.927 temperature=2.653 | | Etotal =43.447 grad(E)=0.210 E(BOND)=43.037 E(ANGL)=29.055 | | E(DIHE)=7.844 E(IMPR)=5.918 E(VDW )=55.117 E(ELEC)=54.787 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=7.023 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3185.897 E(kin)=7322.073 temperature=498.969 | | Etotal =-10507.970 grad(E)=35.963 E(BOND)=2794.853 E(ANGL)=2236.504 | | E(DIHE)=1467.736 E(IMPR)=203.803 E(VDW )=535.264 E(ELEC)=-17787.600 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=25.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=473.291 E(kin)=69.533 temperature=4.738 | | Etotal =442.712 grad(E)=0.598 E(BOND)=60.427 E(ANGL)=76.501 | | E(DIHE)=19.433 E(IMPR)=14.365 E(VDW )=235.972 E(ELEC)=570.273 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=5.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2785.082 E(kin)=7324.125 temperature=499.109 | | Etotal =-10109.207 grad(E)=36.539 E(BOND)=2822.621 E(ANGL)=2293.523 | | E(DIHE)=1459.510 E(IMPR)=223.524 E(VDW )=491.569 E(ELEC)=-17437.048 | | E(HARM)=0.000 E(CDIH)=19.841 E(NCS )=0.000 E(NOE )=17.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.630 E(kin)=7323.556 temperature=499.070 | | Etotal =-10227.186 grad(E)=36.073 E(BOND)=2781.218 E(ANGL)=2252.605 | | E(DIHE)=1454.451 E(IMPR)=212.171 E(VDW )=475.956 E(ELEC)=-17446.872 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=23.701 | | 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)=39.530 E(kin)=42.837 temperature=2.919 | | Etotal =68.433 grad(E)=0.228 E(BOND)=40.272 E(ANGL)=34.634 | | E(DIHE)=8.309 E(IMPR)=4.927 E(VDW )=31.868 E(ELEC)=43.451 | | E(HARM)=0.000 E(CDIH)=6.172 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3173.067 E(kin)=7322.140 temperature=498.973 | | Etotal =-10495.207 grad(E)=35.968 E(BOND)=2794.233 E(ANGL)=2237.236 | | E(DIHE)=1467.132 E(IMPR)=204.183 E(VDW )=532.568 E(ELEC)=-17772.112 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=466.209 E(kin)=68.546 temperature=4.671 | | Etotal =436.713 grad(E)=0.587 E(BOND)=59.726 E(ANGL)=75.181 | | E(DIHE)=19.268 E(IMPR)=14.181 E(VDW )=230.977 E(ELEC)=561.740 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2858.907 E(kin)=7352.490 temperature=501.042 | | Etotal =-10211.397 grad(E)=36.146 E(BOND)=2778.238 E(ANGL)=2320.018 | | E(DIHE)=1445.605 E(IMPR)=217.945 E(VDW )=423.771 E(ELEC)=-17431.781 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=20.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2849.994 E(kin)=7347.909 temperature=500.729 | | Etotal =-10197.904 grad(E)=35.992 E(BOND)=2785.293 E(ANGL)=2268.725 | | E(DIHE)=1453.549 E(IMPR)=219.531 E(VDW )=501.034 E(ELEC)=-17467.575 | | E(HARM)=0.000 E(CDIH)=17.516 E(NCS )=0.000 E(NOE )=24.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.690 E(kin)=36.652 temperature=2.498 | | Etotal =36.853 grad(E)=0.229 E(BOND)=39.945 E(ANGL)=38.157 | | E(DIHE)=8.404 E(IMPR)=4.398 E(VDW )=33.788 E(ELEC)=41.665 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=3.435 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3159.020 E(kin)=7323.260 temperature=499.050 | | Etotal =-10482.281 grad(E)=35.969 E(BOND)=2793.845 E(ANGL)=2238.605 | | E(DIHE)=1466.541 E(IMPR)=204.850 E(VDW )=531.197 E(ELEC)=-17758.872 | | E(HARM)=0.000 E(CDIH)=16.361 E(NCS )=0.000 E(NOE )=25.191 | | 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 1150 steps ----------------------- | E(kin)+E(total)=460.723 E(kin)=67.678 temperature=4.612 | | Etotal =431.464 grad(E)=0.576 E(BOND)=59.032 E(ANGL)=74.236 | | E(DIHE)=19.128 E(IMPR)=14.248 E(VDW )=226.101 E(ELEC)=552.960 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=5.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2738.598 E(kin)=7335.378 temperature=499.875 | | Etotal =-10073.976 grad(E)=36.018 E(BOND)=2791.830 E(ANGL)=2277.402 | | E(DIHE)=1471.930 E(IMPR)=215.898 E(VDW )=513.844 E(ELEC)=-17386.774 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=27.086 | | 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)=-2862.317 E(kin)=7320.248 temperature=498.844 | | Etotal =-10182.565 grad(E)=35.944 E(BOND)=2774.221 E(ANGL)=2275.213 | | E(DIHE)=1463.026 E(IMPR)=214.714 E(VDW )=446.787 E(ELEC)=-17396.317 | | E(HARM)=0.000 E(CDIH)=18.640 E(NCS )=0.000 E(NOE )=21.150 | | 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)=59.359 E(kin)=47.355 temperature=3.227 | | Etotal =85.372 grad(E)=0.227 E(BOND)=40.974 E(ANGL)=39.417 | | E(DIHE)=8.127 E(IMPR)=9.913 E(VDW )=42.718 E(ELEC)=19.776 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=3.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3146.658 E(kin)=7323.135 temperature=499.041 | | Etotal =-10469.793 grad(E)=35.968 E(BOND)=2793.027 E(ANGL)=2240.130 | | E(DIHE)=1466.395 E(IMPR)=205.261 E(VDW )=527.680 E(ELEC)=-17743.765 | | E(HARM)=0.000 E(CDIH)=16.456 E(NCS )=0.000 E(NOE )=25.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=455.064 E(kin)=66.957 temperature=4.563 | | Etotal =426.961 grad(E)=0.566 E(BOND)=58.523 E(ANGL)=73.482 | | E(DIHE)=18.811 E(IMPR)=14.231 E(VDW )=222.154 E(ELEC)=546.159 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2968.178 E(kin)=7315.266 temperature=498.505 | | Etotal =-10283.445 grad(E)=35.756 E(BOND)=2800.148 E(ANGL)=2207.678 | | E(DIHE)=1447.396 E(IMPR)=222.330 E(VDW )=440.282 E(ELEC)=-17435.333 | | E(HARM)=0.000 E(CDIH)=13.447 E(NCS )=0.000 E(NOE )=20.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2860.529 E(kin)=7365.531 temperature=501.930 | | Etotal =-10226.059 grad(E)=35.951 E(BOND)=2779.915 E(ANGL)=2255.726 | | E(DIHE)=1446.709 E(IMPR)=223.818 E(VDW )=447.522 E(ELEC)=-17420.153 | | E(HARM)=0.000 E(CDIH)=18.303 E(NCS )=0.000 E(NOE )=22.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.962 E(kin)=36.866 temperature=2.512 | | Etotal =69.842 grad(E)=0.244 E(BOND)=36.208 E(ANGL)=42.911 | | E(DIHE)=5.033 E(IMPR)=6.529 E(VDW )=30.970 E(ELEC)=25.353 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3135.213 E(kin)=7324.831 temperature=499.157 | | Etotal =-10460.043 grad(E)=35.967 E(BOND)=2792.503 E(ANGL)=2240.754 | | E(DIHE)=1465.608 E(IMPR)=206.004 E(VDW )=524.473 E(ELEC)=-17730.821 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=24.906 | | 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 1250 steps ----------------------- | E(kin)+E(total)=449.587 E(kin)=66.538 temperature=4.534 | | Etotal =421.284 grad(E)=0.556 E(BOND)=57.853 E(ANGL)=72.572 | | E(DIHE)=18.858 E(IMPR)=14.469 E(VDW )=218.319 E(ELEC)=538.892 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=5.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2979.364 E(kin)=7364.591 temperature=501.866 | | Etotal =-10343.955 grad(E)=35.795 E(BOND)=2756.646 E(ANGL)=2186.315 | | E(DIHE)=1446.424 E(IMPR)=200.411 E(VDW )=472.861 E(ELEC)=-17448.202 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=23.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.782 E(kin)=7339.667 temperature=500.168 | | Etotal =-10302.450 grad(E)=35.862 E(BOND)=2761.900 E(ANGL)=2225.789 | | E(DIHE)=1451.601 E(IMPR)=203.716 E(VDW )=483.664 E(ELEC)=-17470.646 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=25.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.402 E(kin)=43.982 temperature=2.997 | | Etotal =45.797 grad(E)=0.275 E(BOND)=54.368 E(ANGL)=42.677 | | E(DIHE)=4.535 E(IMPR)=6.365 E(VDW )=25.155 E(ELEC)=31.527 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=6.292 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3128.581 E(kin)=7325.401 temperature=499.196 | | Etotal =-10453.982 grad(E)=35.963 E(BOND)=2791.326 E(ANGL)=2240.179 | | E(DIHE)=1465.069 E(IMPR)=205.916 E(VDW )=522.904 E(ELEC)=-17720.814 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=24.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=442.113 E(kin)=65.876 temperature=4.489 | | Etotal =414.310 grad(E)=0.549 E(BOND)=58.022 E(ANGL)=71.711 | | E(DIHE)=18.708 E(IMPR)=14.250 E(VDW )=214.280 E(ELEC)=530.827 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=5.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2942.383 E(kin)=7316.007 temperature=498.555 | | Etotal =-10258.390 grad(E)=36.179 E(BOND)=2761.712 E(ANGL)=2235.556 | | E(DIHE)=1443.350 E(IMPR)=218.087 E(VDW )=485.152 E(ELEC)=-17442.429 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=26.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.489 E(kin)=7332.392 temperature=499.672 | | Etotal =-10271.881 grad(E)=35.886 E(BOND)=2763.048 E(ANGL)=2206.909 | | E(DIHE)=1443.397 E(IMPR)=204.028 E(VDW )=476.115 E(ELEC)=-17405.438 | | E(HARM)=0.000 E(CDIH)=16.645 E(NCS )=0.000 E(NOE )=23.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.489 E(kin)=49.086 temperature=3.345 | | Etotal =54.482 grad(E)=0.281 E(BOND)=43.506 E(ANGL)=41.471 | | E(DIHE)=6.538 E(IMPR)=7.193 E(VDW )=12.278 E(ELEC)=45.823 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3121.577 E(kin)=7325.660 temperature=499.213 | | Etotal =-10447.238 grad(E)=35.960 E(BOND)=2790.278 E(ANGL)=2238.947 | | E(DIHE)=1464.266 E(IMPR)=205.846 E(VDW )=521.171 E(ELEC)=-17709.133 | | E(HARM)=0.000 E(CDIH)=16.498 E(NCS )=0.000 E(NOE )=24.890 | | 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 1350 steps ----------------------- | E(kin)+E(total)=435.364 E(kin)=65.344 temperature=4.453 | | Etotal =408.152 grad(E)=0.541 E(BOND)=57.797 E(ANGL)=71.099 | | E(DIHE)=18.851 E(IMPR)=14.056 E(VDW )=210.474 E(ELEC)=524.372 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=5.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2962.672 E(kin)=7358.395 temperature=501.444 | | Etotal =-10321.068 grad(E)=36.009 E(BOND)=2695.488 E(ANGL)=2223.357 | | E(DIHE)=1436.638 E(IMPR)=220.835 E(VDW )=482.196 E(ELEC)=-17427.031 | | E(HARM)=0.000 E(CDIH)=20.148 E(NCS )=0.000 E(NOE )=27.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.757 E(kin)=7341.938 temperature=500.322 | | Etotal =-10245.695 grad(E)=35.849 E(BOND)=2762.609 E(ANGL)=2222.654 | | E(DIHE)=1439.647 E(IMPR)=212.155 E(VDW )=466.735 E(ELEC)=-17390.368 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.379 E(kin)=48.796 temperature=3.325 | | Etotal =61.117 grad(E)=0.289 E(BOND)=40.934 E(ANGL)=45.174 | | E(DIHE)=6.180 E(IMPR)=6.462 E(VDW )=18.446 E(ELEC)=39.409 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.993 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3113.798 E(kin)=7326.242 temperature=499.253 | | Etotal =-10440.040 grad(E)=35.956 E(BOND)=2789.290 E(ANGL)=2238.365 | | E(DIHE)=1463.387 E(IMPR)=206.071 E(VDW )=519.227 E(ELEC)=-17697.749 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=24.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=429.472 E(kin)=64.896 temperature=4.422 | | Etotal =402.704 grad(E)=0.535 E(BOND)=57.510 E(ANGL)=70.403 | | E(DIHE)=19.102 E(IMPR)=13.906 E(VDW )=206.957 E(ELEC)=518.363 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2942.144 E(kin)=7421.546 temperature=505.747 | | Etotal =-10363.690 grad(E)=35.496 E(BOND)=2660.042 E(ANGL)=2225.093 | | E(DIHE)=1441.756 E(IMPR)=226.328 E(VDW )=479.016 E(ELEC)=-17429.221 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=16.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.019 E(kin)=7334.982 temperature=499.848 | | Etotal =-10265.002 grad(E)=35.763 E(BOND)=2747.291 E(ANGL)=2199.898 | | E(DIHE)=1442.573 E(IMPR)=223.686 E(VDW )=486.218 E(ELEC)=-17406.427 | | E(HARM)=0.000 E(CDIH)=18.952 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.217 E(kin)=39.413 temperature=2.686 | | Etotal =40.353 grad(E)=0.206 E(BOND)=41.636 E(ANGL)=32.231 | | E(DIHE)=4.527 E(IMPR)=5.278 E(VDW )=36.365 E(ELEC)=37.221 | | E(HARM)=0.000 E(CDIH)=4.896 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 1450 steps ----------------------------- | E(kin)+E(total)=-3107.461 E(kin)=7326.543 temperature=499.273 | | Etotal =-10434.004 grad(E)=35.950 E(BOND)=2787.842 E(ANGL)=2237.038 | | E(DIHE)=1462.669 E(IMPR)=206.678 E(VDW )=518.089 E(ELEC)=-17687.703 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=24.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=423.352 E(kin)=64.206 temperature=4.375 | | Etotal =397.058 grad(E)=0.528 E(BOND)=57.549 E(ANGL)=69.791 | | E(DIHE)=19.169 E(IMPR)=14.071 E(VDW )=203.559 E(ELEC)=512.161 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=5.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2985.469 E(kin)=7376.857 temperature=502.702 | | Etotal =-10362.325 grad(E)=35.158 E(BOND)=2707.676 E(ANGL)=2158.788 | | E(DIHE)=1432.416 E(IMPR)=226.356 E(VDW )=563.807 E(ELEC)=-17496.571 | | E(HARM)=0.000 E(CDIH)=19.681 E(NCS )=0.000 E(NOE )=25.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.002 E(kin)=7340.294 temperature=500.210 | | Etotal =-10327.296 grad(E)=35.701 E(BOND)=2752.324 E(ANGL)=2186.679 | | E(DIHE)=1437.554 E(IMPR)=213.369 E(VDW )=515.994 E(ELEC)=-17472.774 | | E(HARM)=0.000 E(CDIH)=17.790 E(NCS )=0.000 E(NOE )=21.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.867 E(kin)=42.427 temperature=2.891 | | Etotal =44.693 grad(E)=0.291 E(BOND)=52.771 E(ANGL)=35.982 | | E(DIHE)=6.759 E(IMPR)=10.490 E(VDW )=66.032 E(ELEC)=57.762 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3103.446 E(kin)=7327.001 temperature=499.305 | | Etotal =-10430.447 grad(E)=35.941 E(BOND)=2786.658 E(ANGL)=2235.360 | | E(DIHE)=1461.832 E(IMPR)=206.902 E(VDW )=518.019 E(ELEC)=-17680.539 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=24.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=416.814 E(kin)=63.648 temperature=4.337 | | Etotal =390.939 grad(E)=0.524 E(BOND)=57.749 E(ANGL)=69.522 | | E(DIHE)=19.418 E(IMPR)=14.018 E(VDW )=200.500 E(ELEC)=505.138 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2861.829 E(kin)=7341.768 temperature=500.311 | | Etotal =-10203.596 grad(E)=36.071 E(BOND)=2805.186 E(ANGL)=2143.529 | | E(DIHE)=1459.111 E(IMPR)=201.077 E(VDW )=510.984 E(ELEC)=-17358.537 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=20.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.069 E(kin)=7323.487 temperature=499.065 | | Etotal =-10223.556 grad(E)=35.787 E(BOND)=2755.911 E(ANGL)=2215.293 | | E(DIHE)=1446.982 E(IMPR)=213.944 E(VDW )=505.269 E(ELEC)=-17400.950 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.768 E(kin)=55.863 temperature=3.807 | | Etotal =73.806 grad(E)=0.336 E(BOND)=52.872 E(ANGL)=31.368 | | E(DIHE)=8.333 E(IMPR)=9.949 E(VDW )=27.392 E(ELEC)=73.689 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3096.885 E(kin)=7326.888 temperature=499.297 | | Etotal =-10423.773 grad(E)=35.936 E(BOND)=2785.666 E(ANGL)=2234.712 | | E(DIHE)=1461.353 E(IMPR)=207.129 E(VDW )=517.607 E(ELEC)=-17671.520 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=24.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=411.743 E(kin)=63.415 temperature=4.321 | | Etotal =386.542 grad(E)=0.520 E(BOND)=57.854 E(ANGL)=68.715 | | E(DIHE)=19.339 E(IMPR)=13.961 E(VDW )=197.314 E(ELEC)=499.549 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2950.865 E(kin)=7288.376 temperature=496.672 | | Etotal =-10239.241 grad(E)=35.685 E(BOND)=2759.134 E(ANGL)=2182.365 | | E(DIHE)=1445.430 E(IMPR)=230.899 E(VDW )=438.964 E(ELEC)=-17334.484 | | E(HARM)=0.000 E(CDIH)=18.014 E(NCS )=0.000 E(NOE )=20.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2885.498 E(kin)=7345.834 temperature=500.588 | | Etotal =-10231.332 grad(E)=35.813 E(BOND)=2756.855 E(ANGL)=2195.358 | | E(DIHE)=1447.296 E(IMPR)=211.433 E(VDW )=456.765 E(ELEC)=-17344.429 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=26.646 | | 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)=30.713 E(kin)=33.519 temperature=2.284 | | Etotal =46.046 grad(E)=0.153 E(BOND)=50.825 E(ANGL)=34.320 | | E(DIHE)=5.946 E(IMPR)=6.786 E(VDW )=17.466 E(ELEC)=51.517 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3090.279 E(kin)=7327.480 temperature=499.337 | | Etotal =-10417.759 grad(E)=35.932 E(BOND)=2784.766 E(ANGL)=2233.482 | | E(DIHE)=1460.914 E(IMPR)=207.263 E(VDW )=515.706 E(ELEC)=-17661.298 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=24.752 | | 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 1600 steps ----------------------- | E(kin)+E(total)=406.960 E(kin)=62.783 temperature=4.278 | | Etotal =382.012 grad(E)=0.512 E(BOND)=57.865 E(ANGL)=68.248 | | E(DIHE)=19.220 E(IMPR)=13.814 E(VDW )=194.520 E(ELEC)=495.048 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=5.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2782.976 E(kin)=7368.296 temperature=502.119 | | Etotal =-10151.272 grad(E)=35.793 E(BOND)=2816.295 E(ANGL)=2182.917 | | E(DIHE)=1446.583 E(IMPR)=208.007 E(VDW )=459.949 E(ELEC)=-17306.115 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=19.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.181 E(kin)=7319.265 temperature=498.777 | | Etotal =-10177.446 grad(E)=35.879 E(BOND)=2753.855 E(ANGL)=2193.729 | | E(DIHE)=1448.825 E(IMPR)=221.501 E(VDW )=429.349 E(ELEC)=-17269.772 | | E(HARM)=0.000 E(CDIH)=19.337 E(NCS )=0.000 E(NOE )=25.731 | | 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)=48.949 E(kin)=30.708 temperature=2.093 | | Etotal =53.984 grad(E)=0.153 E(BOND)=42.811 E(ANGL)=18.584 | | E(DIHE)=12.176 E(IMPR)=7.011 E(VDW )=31.284 E(ELEC)=42.488 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3083.246 E(kin)=7327.231 temperature=499.320 | | Etotal =-10410.477 grad(E)=35.931 E(BOND)=2783.829 E(ANGL)=2232.278 | | E(DIHE)=1460.547 E(IMPR)=207.695 E(VDW )=513.089 E(ELEC)=-17649.434 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=24.782 | | 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 1650 steps ----------------------- | E(kin)+E(total)=402.807 E(kin)=62.071 temperature=4.230 | | Etotal =378.545 grad(E)=0.505 E(BOND)=57.710 E(ANGL)=67.628 | | E(DIHE)=19.157 E(IMPR)=13.874 E(VDW )=192.198 E(ELEC)=492.143 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=5.537 | | 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 639714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2739.850 E(kin)=7350.025 temperature=500.874 | | Etotal =-10089.875 grad(E)=35.841 E(BOND)=2842.707 E(ANGL)=2180.605 | | E(DIHE)=1444.866 E(IMPR)=211.377 E(VDW )=459.121 E(ELEC)=-17280.007 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=33.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2798.180 E(kin)=7331.257 temperature=499.595 | | Etotal =-10129.436 grad(E)=35.894 E(BOND)=2765.566 E(ANGL)=2199.491 | | E(DIHE)=1438.568 E(IMPR)=208.731 E(VDW )=479.117 E(ELEC)=-17262.528 | | E(HARM)=0.000 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=25.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.959 E(kin)=46.532 temperature=3.171 | | Etotal =59.343 grad(E)=0.170 E(BOND)=48.508 E(ANGL)=25.915 | | E(DIHE)=8.778 E(IMPR)=5.710 E(VDW )=23.686 E(ELEC)=45.522 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3074.862 E(kin)=7327.350 temperature=499.328 | | Etotal =-10402.211 grad(E)=35.930 E(BOND)=2783.292 E(ANGL)=2231.313 | | E(DIHE)=1459.901 E(IMPR)=207.725 E(VDW )=512.090 E(ELEC)=-17638.054 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=24.809 | | 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 1700 steps ----------------------- | E(kin)+E(total)=399.801 E(kin)=61.674 temperature=4.203 | | Etotal =376.085 grad(E)=0.499 E(BOND)=57.543 E(ANGL)=67.004 | | E(DIHE)=19.294 E(IMPR)=13.705 E(VDW )=189.481 E(ELEC)=489.301 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=5.505 | | 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 640280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2835.341 E(kin)=7294.857 temperature=497.114 | | Etotal =-10130.198 grad(E)=35.714 E(BOND)=2822.755 E(ANGL)=2187.577 | | E(DIHE)=1438.173 E(IMPR)=222.966 E(VDW )=438.489 E(ELEC)=-17272.818 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=26.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.777 E(kin)=7348.024 temperature=500.737 | | Etotal =-10155.802 grad(E)=35.830 E(BOND)=2760.467 E(ANGL)=2175.911 | | E(DIHE)=1448.147 E(IMPR)=209.498 E(VDW )=432.790 E(ELEC)=-17223.574 | | E(HARM)=0.000 E(CDIH)=13.541 E(NCS )=0.000 E(NOE )=27.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.898 E(kin)=44.037 temperature=3.001 | | Etotal =55.561 grad(E)=0.152 E(BOND)=58.810 E(ANGL)=40.683 | | E(DIHE)=8.650 E(IMPR)=6.482 E(VDW )=24.544 E(ELEC)=40.380 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3067.231 E(kin)=7327.940 temperature=499.369 | | Etotal =-10395.171 grad(E)=35.927 E(BOND)=2782.640 E(ANGL)=2229.731 | | E(DIHE)=1459.565 E(IMPR)=207.776 E(VDW )=509.824 E(ELEC)=-17626.212 | | E(HARM)=0.000 E(CDIH)=16.623 E(NCS )=0.000 E(NOE )=24.883 | | 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 1750 steps ----------------------- | E(kin)+E(total)=396.629 E(kin)=61.337 temperature=4.180 | | Etotal =373.058 grad(E)=0.493 E(BOND)=57.705 E(ANGL)=67.035 | | E(DIHE)=19.173 E(IMPR)=13.555 E(VDW )=187.267 E(ELEC)=487.227 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=5.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2815.512 E(kin)=7410.155 temperature=504.971 | | Etotal =-10225.667 grad(E)=35.759 E(BOND)=2738.761 E(ANGL)=2159.903 | | E(DIHE)=1441.839 E(IMPR)=215.750 E(VDW )=360.087 E(ELEC)=-17181.023 | | E(HARM)=0.000 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=22.435 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2760.740 E(kin)=7337.895 temperature=500.047 | | Etotal =-10098.635 grad(E)=35.880 E(BOND)=2756.788 E(ANGL)=2178.510 | | E(DIHE)=1440.622 E(IMPR)=215.999 E(VDW )=359.903 E(ELEC)=-17088.816 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=25.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.238 E(kin)=58.016 temperature=3.954 | | Etotal =71.167 grad(E)=0.214 E(BOND)=54.766 E(ANGL)=26.334 | | E(DIHE)=5.143 E(IMPR)=7.591 E(VDW )=20.955 E(ELEC)=58.115 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3058.717 E(kin)=7328.217 temperature=499.387 | | Etotal =-10386.934 grad(E)=35.926 E(BOND)=2781.922 E(ANGL)=2228.308 | | E(DIHE)=1459.039 E(IMPR)=208.004 E(VDW )=505.660 E(ELEC)=-17611.284 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=24.912 | | 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 1800 steps ----------------------- | E(kin)+E(total)=394.393 E(kin)=61.270 temperature=4.175 | | Etotal =371.244 grad(E)=0.487 E(BOND)=57.782 E(ANGL)=66.776 | | E(DIHE)=19.178 E(IMPR)=13.493 E(VDW )=186.317 E(ELEC)=488.558 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=5.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2792.582 E(kin)=7361.266 temperature=501.640 | | Etotal =-10153.848 grad(E)=35.538 E(BOND)=2731.834 E(ANGL)=2166.915 | | E(DIHE)=1447.170 E(IMPR)=219.778 E(VDW )=315.802 E(ELEC)=-17059.894 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=13.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.687 E(kin)=7333.016 temperature=499.714 | | Etotal =-10129.702 grad(E)=35.788 E(BOND)=2742.434 E(ANGL)=2168.074 | | E(DIHE)=1442.714 E(IMPR)=211.734 E(VDW )=370.361 E(ELEC)=-17101.265 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=21.723 | | 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)=41.308 E(kin)=53.467 temperature=3.644 | | Etotal =63.422 grad(E)=0.275 E(BOND)=48.656 E(ANGL)=29.329 | | E(DIHE)=8.403 E(IMPR)=6.009 E(VDW )=26.254 E(ELEC)=33.740 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3051.635 E(kin)=7328.346 temperature=499.396 | | Etotal =-10379.982 grad(E)=35.922 E(BOND)=2780.854 E(ANGL)=2226.680 | | E(DIHE)=1458.598 E(IMPR)=208.105 E(VDW )=502.003 E(ELEC)=-17597.500 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=24.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=391.400 E(kin)=61.077 temperature=4.162 | | Etotal =368.708 grad(E)=0.483 E(BOND)=57.910 E(ANGL)=66.762 | | E(DIHE)=19.152 E(IMPR)=13.360 E(VDW )=185.137 E(ELEC)=488.988 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2683.072 E(kin)=7413.571 temperature=505.204 | | Etotal =-10096.644 grad(E)=35.671 E(BOND)=2756.122 E(ANGL)=2212.277 | | E(DIHE)=1441.071 E(IMPR)=211.149 E(VDW )=392.811 E(ELEC)=-17160.365 | | E(HARM)=0.000 E(CDIH)=21.365 E(NCS )=0.000 E(NOE )=28.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2717.968 E(kin)=7324.862 temperature=499.159 | | Etotal =-10042.830 grad(E)=35.899 E(BOND)=2749.383 E(ANGL)=2190.420 | | E(DIHE)=1449.518 E(IMPR)=223.146 E(VDW )=366.561 E(ELEC)=-17065.142 | | E(HARM)=0.000 E(CDIH)=19.093 E(NCS )=0.000 E(NOE )=24.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.106 E(kin)=50.561 temperature=3.446 | | Etotal =56.180 grad(E)=0.273 E(BOND)=46.139 E(ANGL)=44.308 | | E(DIHE)=6.111 E(IMPR)=9.724 E(VDW )=24.755 E(ELEC)=40.938 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3042.854 E(kin)=7328.255 temperature=499.390 | | Etotal =-10371.109 grad(E)=35.921 E(BOND)=2780.026 E(ANGL)=2225.726 | | E(DIHE)=1458.359 E(IMPR)=208.501 E(VDW )=498.439 E(ELEC)=-17583.491 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=24.809 | | 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 1900 steps ----------------------- | E(kin)+E(total)=389.945 E(kin)=60.826 temperature=4.145 | | Etotal =367.918 grad(E)=0.479 E(BOND)=57.850 E(ANGL)=66.522 | | E(DIHE)=18.980 E(IMPR)=13.493 E(VDW )=184.011 E(ELEC)=490.023 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=5.444 | | 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 642484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2856.990 E(kin)=7303.553 temperature=497.707 | | Etotal =-10160.543 grad(E)=36.223 E(BOND)=2789.451 E(ANGL)=2183.795 | | E(DIHE)=1435.943 E(IMPR)=206.078 E(VDW )=445.347 E(ELEC)=-17260.268 | | E(HARM)=0.000 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=21.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.084 E(kin)=7357.856 temperature=501.407 | | Etotal =-10127.940 grad(E)=35.865 E(BOND)=2742.735 E(ANGL)=2197.336 | | E(DIHE)=1437.656 E(IMPR)=205.920 E(VDW )=367.799 E(ELEC)=-17119.738 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=24.073 | | 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)=41.346 E(kin)=41.820 temperature=2.850 | | Etotal =58.817 grad(E)=0.225 E(BOND)=41.656 E(ANGL)=42.601 | | E(DIHE)=7.871 E(IMPR)=5.854 E(VDW )=33.100 E(ELEC)=61.563 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=3.318 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3035.860 E(kin)=7329.014 temperature=499.442 | | Etotal =-10364.874 grad(E)=35.920 E(BOND)=2779.070 E(ANGL)=2224.998 | | E(DIHE)=1457.828 E(IMPR)=208.435 E(VDW )=495.089 E(ELEC)=-17571.600 | | E(HARM)=0.000 E(CDIH)=16.516 E(NCS )=0.000 E(NOE )=24.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=387.377 E(kin)=60.594 temperature=4.129 | | Etotal =365.320 grad(E)=0.474 E(BOND)=57.794 E(ANGL)=66.170 | | E(DIHE)=19.060 E(IMPR)=13.358 E(VDW )=182.883 E(ELEC)=489.322 | | E(HARM)=0.000 E(CDIH)=5.158 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 | ------------------------------------------------------------------------------- NBONDS: found 643168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2820.144 E(kin)=7412.489 temperature=505.130 | | Etotal =-10232.632 grad(E)=35.600 E(BOND)=2700.101 E(ANGL)=2227.729 | | E(DIHE)=1422.762 E(IMPR)=203.752 E(VDW )=428.994 E(ELEC)=-17250.792 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=24.890 | | 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)=-2830.492 E(kin)=7334.125 temperature=499.790 | | Etotal =-10164.617 grad(E)=35.748 E(BOND)=2729.761 E(ANGL)=2191.123 | | E(DIHE)=1434.848 E(IMPR)=211.375 E(VDW )=477.572 E(ELEC)=-17249.942 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=24.280 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.302 E(kin)=37.050 temperature=2.525 | | Etotal =43.760 grad(E)=0.228 E(BOND)=30.035 E(ANGL)=27.301 | | E(DIHE)=8.663 E(IMPR)=8.233 E(VDW )=21.690 E(ELEC)=32.409 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3030.726 E(kin)=7329.142 temperature=499.450 | | Etotal =-10359.868 grad(E)=35.916 E(BOND)=2777.837 E(ANGL)=2224.151 | | E(DIHE)=1457.253 E(IMPR)=208.508 E(VDW )=494.651 E(ELEC)=-17563.558 | | E(HARM)=0.000 E(CDIH)=16.512 E(NCS )=0.000 E(NOE )=24.777 | | 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 2000 steps ----------------------- | E(kin)+E(total)=383.872 E(kin)=60.123 temperature=4.097 | | Etotal =362.143 grad(E)=0.470 E(BOND)=57.779 E(ANGL)=65.693 | | E(DIHE)=19.208 E(IMPR)=13.262 E(VDW )=180.636 E(ELEC)=485.796 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4923 SELRPN: 0 atoms have been selected out of 4923 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.06871 -0.03197 -0.04383 ang. mom. [amu A/ps] : 180963.20444 -37220.32759 33952.44000 kin. ener. [Kcal/mol] : 2.25432 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/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 12643 exclusions, 4287 interactions(1-4) and 8356 GB exclusions NBONDS: found 644301 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)=-608.536 E(kin)=7249.910 temperature=494.051 | | Etotal =-7858.447 grad(E)=45.726 E(BOND)=3988.100 E(ANGL)=2283.906 | | E(DIHE)=2371.270 E(IMPR)=285.253 E(VDW )=428.994 E(ELEC)=-17250.792 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1806.961 E(kin)=7220.577 temperature=492.052 | | Etotal =-9027.538 grad(E)=40.331 E(BOND)=2913.413 E(ANGL)=2186.295 | | E(DIHE)=2297.615 E(IMPR)=264.915 E(VDW )=441.664 E(ELEC)=-17182.775 | | E(HARM)=0.000 E(CDIH)=25.666 E(NCS )=0.000 E(NOE )=25.670 | | 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)=-1497.080 E(kin)=7475.457 temperature=509.421 | | Etotal =-8972.537 grad(E)=40.198 E(BOND)=2952.736 E(ANGL)=2149.510 | | E(DIHE)=2328.103 E(IMPR)=257.721 E(VDW )=449.662 E(ELEC)=-17157.997 | | E(HARM)=0.000 E(CDIH)=19.557 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=288.870 E(kin)=205.275 temperature=13.989 | | Etotal =214.909 grad(E)=1.267 E(BOND)=140.480 E(ANGL)=67.021 | | E(DIHE)=21.189 E(IMPR)=10.692 E(VDW )=28.154 E(ELEC)=53.532 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1802.259 E(kin)=7240.299 temperature=493.396 | | Etotal =-9042.558 grad(E)=39.914 E(BOND)=2910.452 E(ANGL)=2122.796 | | E(DIHE)=2279.671 E(IMPR)=255.385 E(VDW )=456.076 E(ELEC)=-17126.958 | | E(HARM)=0.000 E(CDIH)=31.740 E(NCS )=0.000 E(NOE )=28.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.386 E(kin)=7337.366 temperature=500.011 | | Etotal =-9121.753 grad(E)=39.638 E(BOND)=2863.446 E(ANGL)=2131.187 | | E(DIHE)=2276.389 E(IMPR)=251.555 E(VDW )=384.816 E(ELEC)=-17076.651 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=26.014 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.885 E(kin)=81.033 temperature=5.522 | | Etotal =84.679 grad(E)=0.514 E(BOND)=71.412 E(ANGL)=44.844 | | E(DIHE)=11.709 E(IMPR)=6.148 E(VDW )=48.739 E(ELEC)=61.169 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1640.733 E(kin)=7406.412 temperature=504.716 | | Etotal =-9047.145 grad(E)=39.918 E(BOND)=2908.091 E(ANGL)=2140.349 | | E(DIHE)=2302.246 E(IMPR)=254.638 E(VDW )=417.239 E(ELEC)=-17117.324 | | E(HARM)=0.000 E(CDIH)=20.524 E(NCS )=0.000 E(NOE )=27.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=250.495 E(kin)=170.644 temperature=11.629 | | Etotal =179.567 grad(E)=1.007 E(BOND)=120.043 E(ANGL)=57.753 | | E(DIHE)=31.010 E(IMPR)=9.250 E(VDW )=51.335 E(ELEC)=70.413 | | E(HARM)=0.000 E(CDIH)=6.594 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 | ------------------------------------------------------------------------------- NBONDS: found 640423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1794.747 E(kin)=7372.997 temperature=502.439 | | Etotal =-9167.744 grad(E)=39.431 E(BOND)=2791.490 E(ANGL)=2038.212 | | E(DIHE)=2276.340 E(IMPR)=249.270 E(VDW )=442.467 E(ELEC)=-17005.387 | | E(HARM)=0.000 E(CDIH)=11.336 E(NCS )=0.000 E(NOE )=28.528 | | 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)=-1797.533 E(kin)=7337.999 temperature=500.054 | | Etotal =-9135.532 grad(E)=39.564 E(BOND)=2843.038 E(ANGL)=2107.984 | | E(DIHE)=2273.557 E(IMPR)=258.212 E(VDW )=408.494 E(ELEC)=-17076.025 | | E(HARM)=0.000 E(CDIH)=24.733 E(NCS )=0.000 E(NOE )=24.476 | | 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)=16.607 E(kin)=55.822 temperature=3.804 | | Etotal =55.103 grad(E)=0.262 E(BOND)=39.374 E(ANGL)=45.817 | | E(DIHE)=16.203 E(IMPR)=10.769 E(VDW )=31.641 E(ELEC)=47.730 | | E(HARM)=0.000 E(CDIH)=7.024 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 150 steps ----------------------------- | E(kin)+E(total)=-1693.000 E(kin)=7383.607 temperature=503.162 | | Etotal =-9076.607 grad(E)=39.800 E(BOND)=2886.407 E(ANGL)=2129.560 | | E(DIHE)=2292.683 E(IMPR)=255.829 E(VDW )=414.324 E(ELEC)=-17103.558 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=26.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.687 E(kin)=146.600 temperature=9.990 | | Etotal =155.706 grad(E)=0.852 E(BOND)=105.186 E(ANGL)=56.179 | | E(DIHE)=30.191 E(IMPR)=9.927 E(VDW )=45.908 E(ELEC)=66.661 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1752.123 E(kin)=7422.848 temperature=505.836 | | Etotal =-9174.971 grad(E)=39.138 E(BOND)=2817.066 E(ANGL)=2104.386 | | E(DIHE)=2282.622 E(IMPR)=242.900 E(VDW )=299.951 E(ELEC)=-16964.843 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=29.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.150 E(kin)=7333.268 temperature=499.732 | | Etotal =-9065.418 grad(E)=39.613 E(BOND)=2853.598 E(ANGL)=2101.962 | | E(DIHE)=2286.211 E(IMPR)=249.043 E(VDW )=384.797 E(ELEC)=-16986.136 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=28.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.475 E(kin)=55.166 temperature=3.759 | | Etotal =55.204 grad(E)=0.235 E(BOND)=44.663 E(ANGL)=43.082 | | E(DIHE)=11.541 E(IMPR)=9.114 E(VDW )=49.651 E(ELEC)=38.886 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=3.359 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1702.787 E(kin)=7371.023 temperature=502.304 | | Etotal =-9073.810 grad(E)=39.753 E(BOND)=2878.204 E(ANGL)=2122.661 | | E(DIHE)=2291.065 E(IMPR)=254.133 E(VDW )=406.942 E(ELEC)=-17074.202 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=26.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.895 E(kin)=131.737 temperature=8.977 | | Etotal =137.727 grad(E)=0.752 E(BOND)=94.861 E(ANGL)=54.533 | | E(DIHE)=26.922 E(IMPR)=10.164 E(VDW )=48.585 E(ELEC)=79.348 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=4.714 | | 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] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.02434 -0.02659 0.03077 ang. mom. [amu A/ps] : -62511.30277 76609.82000-116059.38680 kin. ener. [Kcal/mol] : 0.66077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1941.944 E(kin)=7139.044 temperature=486.496 | | Etotal =-9080.988 grad(E)=38.461 E(BOND)=2756.851 E(ANGL)=2161.424 | | E(DIHE)=2282.622 E(IMPR)=340.061 E(VDW )=299.951 E(ELEC)=-16964.843 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=29.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2483.560 E(kin)=7000.795 temperature=477.075 | | Etotal =-9484.355 grad(E)=36.358 E(BOND)=2458.525 E(ANGL)=2003.792 | | E(DIHE)=2285.399 E(IMPR)=308.642 E(VDW )=412.029 E(ELEC)=-16992.188 | | E(HARM)=0.000 E(CDIH)=12.495 E(NCS )=0.000 E(NOE )=26.951 | | 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)=-2410.166 E(kin)=7031.306 temperature=479.154 | | Etotal =-9441.472 grad(E)=36.558 E(BOND)=2521.970 E(ANGL)=1996.858 | | E(DIHE)=2281.650 E(IMPR)=314.056 E(VDW )=366.828 E(ELEC)=-16966.432 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.084 E(kin)=101.332 temperature=6.905 | | Etotal =56.213 grad(E)=0.335 E(BOND)=49.770 E(ANGL)=46.008 | | E(DIHE)=6.915 E(IMPR)=13.589 E(VDW )=31.516 E(ELEC)=20.980 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2480.802 E(kin)=6977.736 temperature=475.504 | | Etotal =-9458.538 grad(E)=36.218 E(BOND)=2473.416 E(ANGL)=1986.742 | | E(DIHE)=2284.112 E(IMPR)=278.056 E(VDW )=416.339 E(ELEC)=-16941.849 | | E(HARM)=0.000 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=27.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.403 E(kin)=6968.421 temperature=474.869 | | Etotal =-9485.824 grad(E)=36.357 E(BOND)=2488.607 E(ANGL)=1969.545 | | E(DIHE)=2286.526 E(IMPR)=288.571 E(VDW )=414.970 E(ELEC)=-16979.154 | | E(HARM)=0.000 E(CDIH)=18.670 E(NCS )=0.000 E(NOE )=26.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.104 E(kin)=38.530 temperature=2.626 | | Etotal =46.256 grad(E)=0.273 E(BOND)=42.624 E(ANGL)=25.294 | | E(DIHE)=9.876 E(IMPR)=11.097 E(VDW )=16.765 E(ELEC)=42.640 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=4.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2463.784 E(kin)=6999.864 temperature=477.012 | | Etotal =-9463.648 grad(E)=36.457 E(BOND)=2505.289 E(ANGL)=1983.201 | | E(DIHE)=2284.088 E(IMPR)=301.313 E(VDW )=390.899 E(ELEC)=-16972.793 | | E(HARM)=0.000 E(CDIH)=16.698 E(NCS )=0.000 E(NOE )=27.657 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.430 E(kin)=82.855 temperature=5.646 | | Etotal =56.049 grad(E)=0.322 E(BOND)=49.247 E(ANGL)=39.557 | | E(DIHE)=8.867 E(IMPR)=17.784 E(VDW )=34.880 E(ELEC)=34.200 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2491.455 E(kin)=7022.635 temperature=478.563 | | Etotal =-9514.091 grad(E)=36.128 E(BOND)=2450.675 E(ANGL)=1950.020 | | E(DIHE)=2292.048 E(IMPR)=280.891 E(VDW )=424.189 E(ELEC)=-16963.113 | | E(HARM)=0.000 E(CDIH)=23.115 E(NCS )=0.000 E(NOE )=28.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.221 E(kin)=6973.174 temperature=475.193 | | Etotal =-9479.395 grad(E)=36.397 E(BOND)=2496.428 E(ANGL)=1973.089 | | E(DIHE)=2298.806 E(IMPR)=283.334 E(VDW )=430.938 E(ELEC)=-17007.876 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=26.583 | | 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)=18.764 E(kin)=39.185 temperature=2.670 | | Etotal =41.240 grad(E)=0.264 E(BOND)=36.417 E(ANGL)=35.312 | | E(DIHE)=13.481 E(IMPR)=6.821 E(VDW )=19.073 E(ELEC)=45.305 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2477.930 E(kin)=6990.967 temperature=476.405 | | Etotal =-9468.897 grad(E)=36.437 E(BOND)=2502.335 E(ANGL)=1979.830 | | E(DIHE)=2288.994 E(IMPR)=295.320 E(VDW )=404.246 E(ELEC)=-16984.487 | | E(HARM)=0.000 E(CDIH)=17.567 E(NCS )=0.000 E(NOE )=27.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=91.409 E(kin)=72.435 temperature=4.936 | | Etotal =52.119 grad(E)=0.305 E(BOND)=45.567 E(ANGL)=38.491 | | E(DIHE)=12.693 E(IMPR)=17.268 E(VDW )=35.897 E(ELEC)=41.683 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2534.112 E(kin)=6920.058 temperature=471.573 | | Etotal =-9454.170 grad(E)=36.508 E(BOND)=2569.712 E(ANGL)=1991.839 | | E(DIHE)=2272.860 E(IMPR)=291.650 E(VDW )=356.434 E(ELEC)=-16983.984 | | E(HARM)=0.000 E(CDIH)=15.842 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.446 E(kin)=6973.884 temperature=475.241 | | Etotal =-9503.331 grad(E)=36.365 E(BOND)=2485.112 E(ANGL)=1997.836 | | E(DIHE)=2278.270 E(IMPR)=286.913 E(VDW )=366.967 E(ELEC)=-16961.435 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=26.342 | | 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)=18.896 E(kin)=44.830 temperature=3.055 | | Etotal =46.084 grad(E)=0.266 E(BOND)=50.608 E(ANGL)=44.233 | | E(DIHE)=10.233 E(IMPR)=12.981 E(VDW )=37.953 E(ELEC)=40.082 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2490.809 E(kin)=6986.696 temperature=476.114 | | Etotal =-9477.505 grad(E)=36.419 E(BOND)=2498.029 E(ANGL)=1984.332 | | E(DIHE)=2286.313 E(IMPR)=293.218 E(VDW )=394.926 E(ELEC)=-16978.724 | | E(HARM)=0.000 E(CDIH)=17.341 E(NCS )=0.000 E(NOE )=27.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.786 E(kin)=67.024 temperature=4.567 | | Etotal =52.825 grad(E)=0.297 E(BOND)=47.467 E(ANGL)=40.757 | | E(DIHE)=12.984 E(IMPR)=16.704 E(VDW )=39.838 E(ELEC)=42.478 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=5.084 | | 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] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00597 0.00768 0.03561 ang. mom. [amu A/ps] : 149963.72206 172225.37218-112830.63258 kin. ener. [Kcal/mol] : 0.40087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2786.462 E(kin)=6541.581 temperature=445.781 | | Etotal =-9328.043 grad(E)=36.046 E(BOND)=2521.088 E(ANGL)=2049.930 | | E(DIHE)=2272.860 E(IMPR)=408.310 E(VDW )=356.434 E(ELEC)=-16983.984 | | E(HARM)=0.000 E(CDIH)=15.842 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 | ------------------------------------------------------------------------------- NBONDS: found 637348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3179.315 E(kin)=6687.250 temperature=455.708 | | Etotal =-9866.564 grad(E)=34.367 E(BOND)=2273.949 E(ANGL)=1843.772 | | E(DIHE)=2270.581 E(IMPR)=302.862 E(VDW )=381.165 E(ELEC)=-16983.075 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=28.655 | | 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)=-3058.015 E(kin)=6652.611 temperature=453.348 | | Etotal =-9710.626 grad(E)=34.635 E(BOND)=2303.400 E(ANGL)=1908.265 | | E(DIHE)=2280.227 E(IMPR)=344.782 E(VDW )=393.419 E(ELEC)=-16983.208 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=26.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.837 E(kin)=70.308 temperature=4.791 | | Etotal =89.924 grad(E)=0.370 E(BOND)=56.647 E(ANGL)=43.543 | | E(DIHE)=11.823 E(IMPR)=16.614 E(VDW )=12.621 E(ELEC)=25.387 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3201.581 E(kin)=6479.003 temperature=441.517 | | Etotal =-9680.584 grad(E)=34.666 E(BOND)=2292.533 E(ANGL)=1864.542 | | E(DIHE)=2270.623 E(IMPR)=344.986 E(VDW )=366.906 E(ELEC)=-16863.776 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=24.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.131 E(kin)=6601.472 temperature=449.863 | | Etotal =-9826.604 grad(E)=34.399 E(BOND)=2281.923 E(ANGL)=1853.231 | | E(DIHE)=2273.727 E(IMPR)=322.662 E(VDW )=388.788 E(ELEC)=-16992.154 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=27.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.490 E(kin)=54.301 temperature=3.700 | | Etotal =56.462 grad(E)=0.208 E(BOND)=48.282 E(ANGL)=32.416 | | E(DIHE)=7.528 E(IMPR)=11.012 E(VDW )=21.703 E(ELEC)=46.000 | | E(HARM)=0.000 E(CDIH)=4.634 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3141.573 E(kin)=6627.042 temperature=451.605 | | Etotal =-9768.615 grad(E)=34.517 E(BOND)=2292.662 E(ANGL)=1880.748 | | E(DIHE)=2276.977 E(IMPR)=333.722 E(VDW )=391.104 E(ELEC)=-16987.681 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=27.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.467 E(kin)=67.821 temperature=4.622 | | Etotal =94.867 grad(E)=0.322 E(BOND)=53.715 E(ANGL)=47.229 | | E(DIHE)=10.430 E(IMPR)=17.915 E(VDW )=17.903 E(ELEC)=37.420 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3172.431 E(kin)=6654.472 temperature=453.475 | | Etotal =-9826.903 grad(E)=34.367 E(BOND)=2214.338 E(ANGL)=1831.090 | | E(DIHE)=2263.608 E(IMPR)=328.730 E(VDW )=385.189 E(ELEC)=-16879.858 | | E(HARM)=0.000 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=18.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3151.967 E(kin)=6604.060 temperature=450.039 | | Etotal =-9756.027 grad(E)=34.498 E(BOND)=2284.541 E(ANGL)=1840.963 | | E(DIHE)=2271.403 E(IMPR)=322.214 E(VDW )=394.671 E(ELEC)=-16910.933 | | E(HARM)=0.000 E(CDIH)=16.671 E(NCS )=0.000 E(NOE )=24.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.532 E(kin)=44.426 temperature=3.027 | | Etotal =46.201 grad(E)=0.203 E(BOND)=44.160 E(ANGL)=31.721 | | E(DIHE)=5.817 E(IMPR)=11.334 E(VDW )=26.980 E(ELEC)=40.862 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3145.038 E(kin)=6619.381 temperature=451.083 | | Etotal =-9764.419 grad(E)=34.511 E(BOND)=2289.955 E(ANGL)=1867.487 | | E(DIHE)=2275.119 E(IMPR)=329.886 E(VDW )=392.293 E(ELEC)=-16962.099 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=26.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=92.796 E(kin)=61.982 temperature=4.224 | | Etotal =82.138 grad(E)=0.288 E(BOND)=50.875 E(ANGL)=46.629 | | E(DIHE)=9.524 E(IMPR)=16.918 E(VDW )=21.427 E(ELEC)=52.906 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=5.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3226.239 E(kin)=6618.704 temperature=451.037 | | Etotal =-9844.943 grad(E)=34.305 E(BOND)=2315.378 E(ANGL)=1816.053 | | E(DIHE)=2267.270 E(IMPR)=309.462 E(VDW )=392.234 E(ELEC)=-16984.625 | | E(HARM)=0.000 E(CDIH)=17.982 E(NCS )=0.000 E(NOE )=21.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3219.934 E(kin)=6609.686 temperature=450.423 | | Etotal =-9829.620 grad(E)=34.357 E(BOND)=2274.899 E(ANGL)=1839.251 | | E(DIHE)=2276.264 E(IMPR)=320.756 E(VDW )=407.384 E(ELEC)=-16985.917 | | E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=22.335 | | 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)=29.651 E(kin)=38.241 temperature=2.606 | | Etotal =43.308 grad(E)=0.155 E(BOND)=38.117 E(ANGL)=27.837 | | E(DIHE)=8.645 E(IMPR)=8.365 E(VDW )=16.683 E(ELEC)=39.671 | | E(HARM)=0.000 E(CDIH)=5.655 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)=-3163.762 E(kin)=6616.958 temperature=450.918 | | Etotal =-9780.719 grad(E)=34.472 E(BOND)=2286.191 E(ANGL)=1860.428 | | E(DIHE)=2275.405 E(IMPR)=327.603 E(VDW )=396.066 E(ELEC)=-16968.053 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.920 E(kin)=57.136 temperature=3.894 | | Etotal =79.536 grad(E)=0.270 E(BOND)=48.445 E(ANGL)=44.428 | | E(DIHE)=9.325 E(IMPR)=15.741 E(VDW )=21.369 E(ELEC)=50.981 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.05298 0.07304 0.04933 ang. mom. [amu A/ps] : -22589.64056 144843.03151-167455.72235 kin. ener. [Kcal/mol] : 3.11042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3390.347 E(kin)=6322.958 temperature=430.883 | | Etotal =-9713.305 grad(E)=33.962 E(BOND)=2273.690 E(ANGL)=1865.594 | | E(DIHE)=2267.270 E(IMPR)=433.247 E(VDW )=392.234 E(ELEC)=-16984.625 | | E(HARM)=0.000 E(CDIH)=17.982 E(NCS )=0.000 E(NOE )=21.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3887.083 E(kin)=6310.403 temperature=430.028 | | Etotal =-10197.486 grad(E)=32.857 E(BOND)=2110.389 E(ANGL)=1699.421 | | E(DIHE)=2253.426 E(IMPR)=331.884 E(VDW )=323.114 E(ELEC)=-16958.234 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=26.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3735.794 E(kin)=6296.713 temperature=429.095 | | Etotal =-10032.507 grad(E)=33.162 E(BOND)=2165.818 E(ANGL)=1753.690 | | E(DIHE)=2269.841 E(IMPR)=352.428 E(VDW )=345.687 E(ELEC)=-16965.022 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=30.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.710 E(kin)=56.740 temperature=3.867 | | Etotal =95.977 grad(E)=0.246 E(BOND)=36.636 E(ANGL)=47.980 | | E(DIHE)=7.305 E(IMPR)=26.625 E(VDW )=16.421 E(ELEC)=11.884 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=7.457 | | 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 644167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3913.553 E(kin)=6207.785 temperature=423.035 | | Etotal =-10121.338 grad(E)=32.938 E(BOND)=2164.324 E(ANGL)=1712.398 | | E(DIHE)=2256.748 E(IMPR)=331.004 E(VDW )=401.995 E(ELEC)=-17029.458 | | E(HARM)=0.000 E(CDIH)=18.665 E(NCS )=0.000 E(NOE )=22.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3924.434 E(kin)=6237.639 temperature=425.069 | | Etotal =-10162.074 grad(E)=32.900 E(BOND)=2137.331 E(ANGL)=1733.415 | | E(DIHE)=2262.208 E(IMPR)=332.093 E(VDW )=352.614 E(ELEC)=-17023.203 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=27.960 | | 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)=11.940 E(kin)=42.093 temperature=2.868 | | Etotal =39.064 grad(E)=0.165 E(BOND)=34.442 E(ANGL)=38.506 | | E(DIHE)=5.902 E(IMPR)=12.531 E(VDW )=20.348 E(ELEC)=42.242 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=2.405 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3830.114 E(kin)=6267.176 temperature=427.082 | | Etotal =-10097.290 grad(E)=33.031 E(BOND)=2151.575 E(ANGL)=1743.552 | | E(DIHE)=2266.025 E(IMPR)=342.260 E(VDW )=349.151 E(ELEC)=-16994.112 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.318 E(kin)=58.035 temperature=3.955 | | Etotal =97.805 grad(E)=0.247 E(BOND)=38.303 E(ANGL)=44.667 | | E(DIHE)=7.659 E(IMPR)=23.159 E(VDW )=18.810 E(ELEC)=42.533 | | E(HARM)=0.000 E(CDIH)=4.319 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 644130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3975.897 E(kin)=6251.793 temperature=426.034 | | Etotal =-10227.690 grad(E)=32.685 E(BOND)=2077.397 E(ANGL)=1785.639 | | E(DIHE)=2271.119 E(IMPR)=344.827 E(VDW )=466.010 E(ELEC)=-17230.934 | | E(HARM)=0.000 E(CDIH)=26.375 E(NCS )=0.000 E(NOE )=31.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3943.228 E(kin)=6244.678 temperature=425.549 | | Etotal =-10187.905 grad(E)=32.794 E(BOND)=2148.808 E(ANGL)=1736.422 | | E(DIHE)=2260.616 E(IMPR)=351.878 E(VDW )=436.041 E(ELEC)=-17164.006 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.535 E(kin)=44.669 temperature=3.044 | | Etotal =56.673 grad(E)=0.221 E(BOND)=38.473 E(ANGL)=28.720 | | E(DIHE)=8.537 E(IMPR)=12.535 E(VDW )=14.881 E(ELEC)=62.356 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3867.819 E(kin)=6259.677 temperature=426.571 | | Etotal =-10127.495 grad(E)=32.952 E(BOND)=2150.653 E(ANGL)=1741.176 | | E(DIHE)=2264.222 E(IMPR)=345.466 E(VDW )=378.114 E(ELEC)=-17050.744 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.450 E(kin)=54.981 temperature=3.747 | | Etotal =96.294 grad(E)=0.264 E(BOND)=38.382 E(ANGL)=40.204 | | E(DIHE)=8.361 E(IMPR)=20.748 E(VDW )=44.581 E(ELEC)=94.426 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4063.062 E(kin)=6256.520 temperature=426.356 | | Etotal =-10319.582 grad(E)=32.637 E(BOND)=2136.603 E(ANGL)=1742.823 | | E(DIHE)=2278.946 E(IMPR)=360.278 E(VDW )=436.605 E(ELEC)=-17318.909 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=31.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4052.145 E(kin)=6248.325 temperature=425.797 | | Etotal =-10300.470 grad(E)=32.656 E(BOND)=2141.525 E(ANGL)=1739.851 | | E(DIHE)=2279.027 E(IMPR)=343.053 E(VDW )=458.066 E(ELEC)=-17311.551 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=33.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.393 E(kin)=40.396 temperature=2.753 | | Etotal =54.552 grad(E)=0.156 E(BOND)=36.878 E(ANGL)=27.359 | | E(DIHE)=9.767 E(IMPR)=13.361 E(VDW )=20.915 E(ELEC)=54.197 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=2.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3913.900 E(kin)=6256.839 temperature=426.377 | | Etotal =-10170.739 grad(E)=32.878 E(BOND)=2148.371 E(ANGL)=1740.844 | | E(DIHE)=2267.923 E(IMPR)=344.863 E(VDW )=398.102 E(ELEC)=-17115.946 | | E(HARM)=0.000 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=29.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.685 E(kin)=51.955 temperature=3.541 | | Etotal =115.362 grad(E)=0.273 E(BOND)=38.216 E(ANGL)=37.413 | | E(DIHE)=10.834 E(IMPR)=19.198 E(VDW )=52.901 E(ELEC)=142.040 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.02338 -0.03460 0.03673 ang. mom. [amu A/ps] : -3691.74642 74258.47732 54864.69375 kin. ener. [Kcal/mol] : 0.90964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4374.647 E(kin)=5790.073 temperature=394.569 | | Etotal =-10164.720 grad(E)=32.386 E(BOND)=2097.906 E(ANGL)=1792.270 | | E(DIHE)=2278.946 E(IMPR)=504.390 E(VDW )=436.605 E(ELEC)=-17318.909 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=31.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4724.853 E(kin)=5880.201 temperature=400.711 | | Etotal =-10605.054 grad(E)=31.682 E(BOND)=1988.244 E(ANGL)=1671.459 | | E(DIHE)=2282.183 E(IMPR)=353.180 E(VDW )=393.312 E(ELEC)=-17337.756 | | E(HARM)=0.000 E(CDIH)=18.606 E(NCS )=0.000 E(NOE )=25.718 | | 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)=-4618.179 E(kin)=5914.864 temperature=403.073 | | Etotal =-10533.043 grad(E)=31.730 E(BOND)=2031.672 E(ANGL)=1667.650 | | E(DIHE)=2272.666 E(IMPR)=382.372 E(VDW )=422.388 E(ELEC)=-17354.477 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=31.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.965 E(kin)=65.434 temperature=4.459 | | Etotal =114.485 grad(E)=0.310 E(BOND)=49.031 E(ANGL)=42.727 | | E(DIHE)=6.494 E(IMPR)=35.798 E(VDW )=37.934 E(ELEC)=53.180 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4819.315 E(kin)=5849.535 temperature=398.621 | | Etotal =-10668.850 grad(E)=31.441 E(BOND)=2056.659 E(ANGL)=1617.100 | | E(DIHE)=2261.560 E(IMPR)=362.509 E(VDW )=407.950 E(ELEC)=-17423.498 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=31.799 | | 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)=-4777.131 E(kin)=5880.140 temperature=400.707 | | Etotal =-10657.270 grad(E)=31.470 E(BOND)=2010.864 E(ANGL)=1646.446 | | E(DIHE)=2266.203 E(IMPR)=361.908 E(VDW )=436.897 E(ELEC)=-17428.275 | | E(HARM)=0.000 E(CDIH)=18.579 E(NCS )=0.000 E(NOE )=30.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.229 E(kin)=45.618 temperature=3.109 | | Etotal =52.609 grad(E)=0.260 E(BOND)=44.650 E(ANGL)=23.934 | | E(DIHE)=10.799 E(IMPR)=15.140 E(VDW )=27.622 E(ELEC)=43.056 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=4.777 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4697.655 E(kin)=5897.502 temperature=401.890 | | Etotal =-10595.156 grad(E)=31.600 E(BOND)=2021.268 E(ANGL)=1657.048 | | E(DIHE)=2269.434 E(IMPR)=372.140 E(VDW )=429.643 E(ELEC)=-17391.376 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=30.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.964 E(kin)=59.015 temperature=4.022 | | Etotal =108.607 grad(E)=0.314 E(BOND)=48.032 E(ANGL)=36.216 | | E(DIHE)=9.479 E(IMPR)=29.326 E(VDW )=33.965 E(ELEC)=60.848 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4868.963 E(kin)=5930.870 temperature=404.164 | | Etotal =-10799.833 grad(E)=31.015 E(BOND)=1963.996 E(ANGL)=1603.030 | | E(DIHE)=2274.801 E(IMPR)=309.397 E(VDW )=552.333 E(ELEC)=-17537.158 | | E(HARM)=0.000 E(CDIH)=10.642 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4832.735 E(kin)=5877.686 temperature=400.540 | | Etotal =-10710.421 grad(E)=31.351 E(BOND)=1998.679 E(ANGL)=1642.693 | | E(DIHE)=2269.702 E(IMPR)=340.611 E(VDW )=469.157 E(ELEC)=-17471.550 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.723 E(kin)=41.873 temperature=2.853 | | Etotal =44.637 grad(E)=0.243 E(BOND)=42.004 E(ANGL)=29.518 | | E(DIHE)=11.815 E(IMPR)=17.951 E(VDW )=65.292 E(ELEC)=61.574 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4742.681 E(kin)=5890.896 temperature=401.440 | | Etotal =-10633.578 grad(E)=31.517 E(BOND)=2013.738 E(ANGL)=1652.263 | | E(DIHE)=2269.524 E(IMPR)=361.630 E(VDW )=442.814 E(ELEC)=-17418.101 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=28.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.194 E(kin)=54.713 temperature=3.728 | | Etotal =107.146 grad(E)=0.315 E(BOND)=47.324 E(ANGL)=34.794 | | E(DIHE)=10.317 E(IMPR)=30.028 E(VDW )=50.369 E(ELEC)=71.837 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4842.670 E(kin)=5879.743 temperature=400.680 | | Etotal =-10722.413 grad(E)=31.090 E(BOND)=1954.118 E(ANGL)=1640.709 | | E(DIHE)=2265.749 E(IMPR)=332.758 E(VDW )=540.448 E(ELEC)=-17491.783 | | E(HARM)=0.000 E(CDIH)=12.040 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4869.866 E(kin)=5864.916 temperature=399.670 | | Etotal =-10734.781 grad(E)=31.309 E(BOND)=1997.650 E(ANGL)=1643.391 | | E(DIHE)=2265.885 E(IMPR)=331.145 E(VDW )=532.634 E(ELEC)=-17538.046 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.707 E(kin)=32.497 temperature=2.215 | | Etotal =35.633 grad(E)=0.237 E(BOND)=27.951 E(ANGL)=22.799 | | E(DIHE)=5.402 E(IMPR)=6.895 E(VDW )=18.282 E(ELEC)=28.154 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4774.477 E(kin)=5884.401 temperature=400.997 | | Etotal =-10658.879 grad(E)=31.465 E(BOND)=2009.716 E(ANGL)=1650.045 | | E(DIHE)=2268.614 E(IMPR)=354.009 E(VDW )=465.269 E(ELEC)=-17448.087 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=26.753 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.198 E(kin)=51.339 temperature=3.499 | | Etotal =104.154 grad(E)=0.311 E(BOND)=43.858 E(ANGL)=32.445 | | E(DIHE)=9.466 E(IMPR)=29.367 E(VDW )=59.153 E(ELEC)=82.256 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.05401 -0.05309 0.03083 ang. mom. [amu A/ps] : 69142.14836-125723.80726-144582.10571 kin. ener. [Kcal/mol] : 1.96669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5097.192 E(kin)=5475.999 temperature=373.167 | | Etotal =-10573.191 grad(E)=30.941 E(BOND)=1918.369 E(ANGL)=1692.576 | | E(DIHE)=2265.749 E(IMPR)=465.862 E(VDW )=540.448 E(ELEC)=-17491.783 | | E(HARM)=0.000 E(CDIH)=12.040 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 | ------------------------------------------------------------------------------- NBONDS: found 644242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5502.038 E(kin)=5569.717 temperature=379.553 | | Etotal =-11071.755 grad(E)=30.123 E(BOND)=1825.363 E(ANGL)=1506.445 | | E(DIHE)=2274.384 E(IMPR)=357.228 E(VDW )=545.010 E(ELEC)=-17614.713 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5350.601 E(kin)=5554.692 temperature=378.529 | | Etotal =-10905.293 grad(E)=30.386 E(BOND)=1930.559 E(ANGL)=1576.140 | | E(DIHE)=2270.115 E(IMPR)=369.611 E(VDW )=562.651 E(ELEC)=-17652.298 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=24.549 | | 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)=133.322 E(kin)=53.116 temperature=3.620 | | Etotal =121.135 grad(E)=0.306 E(BOND)=46.669 E(ANGL)=48.388 | | E(DIHE)=3.954 E(IMPR)=33.852 E(VDW )=19.516 E(ELEC)=49.403 | | E(HARM)=0.000 E(CDIH)=4.304 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 | ------------------------------------------------------------------------------- NBONDS: found 644191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5534.682 E(kin)=5523.405 temperature=376.397 | | Etotal =-11058.087 grad(E)=30.077 E(BOND)=1907.496 E(ANGL)=1528.146 | | E(DIHE)=2262.739 E(IMPR)=325.542 E(VDW )=513.752 E(ELEC)=-17644.743 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=35.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.709 E(kin)=5505.757 temperature=375.194 | | Etotal =-11029.466 grad(E)=30.199 E(BOND)=1914.076 E(ANGL)=1528.343 | | E(DIHE)=2274.006 E(IMPR)=332.388 E(VDW )=502.274 E(ELEC)=-17624.273 | | E(HARM)=0.000 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=28.004 | | 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)=11.016 E(kin)=37.911 temperature=2.583 | | Etotal =37.492 grad(E)=0.222 E(BOND)=40.499 E(ANGL)=30.304 | | E(DIHE)=5.857 E(IMPR)=11.113 E(VDW )=23.125 E(ELEC)=47.613 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=4.388 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5437.155 E(kin)=5530.225 temperature=376.862 | | Etotal =-10967.380 grad(E)=30.293 E(BOND)=1922.317 E(ANGL)=1552.242 | | E(DIHE)=2272.061 E(IMPR)=350.999 E(VDW )=532.463 E(ELEC)=-17638.285 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=26.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.217 E(kin)=52.230 temperature=3.559 | | Etotal =109.061 grad(E)=0.283 E(BOND)=44.464 E(ANGL)=46.915 | | E(DIHE)=5.362 E(IMPR)=31.323 E(VDW )=37.002 E(ELEC)=50.499 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5556.267 E(kin)=5518.923 temperature=376.092 | | Etotal =-11075.190 grad(E)=29.746 E(BOND)=1891.349 E(ANGL)=1519.746 | | E(DIHE)=2270.424 E(IMPR)=355.200 E(VDW )=486.468 E(ELEC)=-17641.816 | | E(HARM)=0.000 E(CDIH)=11.581 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)=-5536.650 E(kin)=5504.028 temperature=375.077 | | Etotal =-11040.678 grad(E)=30.229 E(BOND)=1917.259 E(ANGL)=1547.763 | | E(DIHE)=2262.639 E(IMPR)=341.906 E(VDW )=516.541 E(ELEC)=-17670.336 | | E(HARM)=0.000 E(CDIH)=18.356 E(NCS )=0.000 E(NOE )=25.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.637 E(kin)=43.956 temperature=2.995 | | Etotal =48.685 grad(E)=0.299 E(BOND)=36.064 E(ANGL)=28.280 | | E(DIHE)=6.118 E(IMPR)=8.345 E(VDW )=16.876 E(ELEC)=25.543 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=3.907 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5470.320 E(kin)=5521.493 temperature=376.267 | | Etotal =-10991.813 grad(E)=30.272 E(BOND)=1920.631 E(ANGL)=1550.749 | | E(DIHE)=2268.920 E(IMPR)=347.968 E(VDW )=527.155 E(ELEC)=-17648.969 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=25.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.666 E(kin)=51.139 temperature=3.485 | | Etotal =99.567 grad(E)=0.290 E(BOND)=41.919 E(ANGL)=41.694 | | E(DIHE)=7.167 E(IMPR)=26.375 E(VDW )=32.619 E(ELEC)=46.324 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5625.025 E(kin)=5513.641 temperature=375.732 | | Etotal =-11138.666 grad(E)=30.012 E(BOND)=1916.560 E(ANGL)=1570.806 | | E(DIHE)=2253.924 E(IMPR)=310.854 E(VDW )=492.727 E(ELEC)=-17733.893 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=37.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5567.027 E(kin)=5512.071 temperature=375.625 | | Etotal =-11079.099 grad(E)=30.151 E(BOND)=1906.805 E(ANGL)=1552.141 | | E(DIHE)=2260.438 E(IMPR)=338.315 E(VDW )=493.123 E(ELEC)=-17681.470 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=36.675 | | 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)=49.115 E(kin)=52.573 temperature=3.583 | | Etotal =71.391 grad(E)=0.376 E(BOND)=38.695 E(ANGL)=34.866 | | E(DIHE)=7.755 E(IMPR)=13.415 E(VDW )=26.924 E(ELEC)=52.012 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=2.023 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5494.497 E(kin)=5519.137 temperature=376.106 | | Etotal =-11013.634 grad(E)=30.241 E(BOND)=1917.175 E(ANGL)=1551.097 | | E(DIHE)=2266.800 E(IMPR)=345.555 E(VDW )=518.647 E(ELEC)=-17657.094 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=28.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.313 E(kin)=51.662 temperature=3.521 | | Etotal =100.687 grad(E)=0.318 E(BOND)=41.570 E(ANGL)=40.101 | | E(DIHE)=8.189 E(IMPR)=24.170 E(VDW )=34.589 E(ELEC)=49.838 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=6.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.02171 -0.02562 -0.00180 ang. mom. [amu A/ps] : -91300.58509 56182.74582 -3760.43503 kin. ener. [Kcal/mol] : 0.33275 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5809.662 E(kin)=5187.825 temperature=353.529 | | Etotal =-10997.487 grad(E)=29.993 E(BOND)=1884.500 E(ANGL)=1619.704 | | E(DIHE)=2253.924 E(IMPR)=435.195 E(VDW )=492.727 E(ELEC)=-17733.893 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=37.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6190.024 E(kin)=5147.346 temperature=350.770 | | Etotal =-11337.370 grad(E)=29.944 E(BOND)=1858.207 E(ANGL)=1505.424 | | E(DIHE)=2249.579 E(IMPR)=343.008 E(VDW )=469.489 E(ELEC)=-17809.888 | | E(HARM)=0.000 E(CDIH)=15.713 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6058.643 E(kin)=5183.473 temperature=353.232 | | Etotal =-11242.116 grad(E)=29.595 E(BOND)=1854.539 E(ANGL)=1500.237 | | E(DIHE)=2258.186 E(IMPR)=372.564 E(VDW )=495.876 E(ELEC)=-17773.621 | | E(HARM)=0.000 E(CDIH)=14.183 E(NCS )=0.000 E(NOE )=35.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.072 E(kin)=44.377 temperature=3.024 | | Etotal =93.905 grad(E)=0.316 E(BOND)=31.217 E(ANGL)=44.232 | | E(DIHE)=5.867 E(IMPR)=19.426 E(VDW )=24.876 E(ELEC)=34.902 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=5.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6335.282 E(kin)=5098.964 temperature=347.473 | | Etotal =-11434.246 grad(E)=29.552 E(BOND)=1811.119 E(ANGL)=1486.128 | | E(DIHE)=2255.544 E(IMPR)=350.330 E(VDW )=577.322 E(ELEC)=-17957.668 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=34.197 | | 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)=-6299.588 E(kin)=5152.379 temperature=351.113 | | Etotal =-11451.966 grad(E)=29.213 E(BOND)=1825.624 E(ANGL)=1475.928 | | E(DIHE)=2255.970 E(IMPR)=348.076 E(VDW )=523.639 E(ELEC)=-17924.860 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=28.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.530 E(kin)=34.472 temperature=2.349 | | Etotal =48.548 grad(E)=0.285 E(BOND)=37.750 E(ANGL)=26.535 | | E(DIHE)=4.539 E(IMPR)=12.051 E(VDW )=27.017 E(ELEC)=42.953 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=3.164 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6179.116 E(kin)=5167.926 temperature=352.173 | | Etotal =-11347.041 grad(E)=29.404 E(BOND)=1840.081 E(ANGL)=1488.083 | | E(DIHE)=2257.078 E(IMPR)=360.320 E(VDW )=509.758 E(ELEC)=-17849.240 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=32.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.688 E(kin)=42.668 temperature=2.908 | | Etotal =128.829 grad(E)=0.357 E(BOND)=37.534 E(ANGL)=38.445 | | E(DIHE)=5.361 E(IMPR)=20.278 E(VDW )=29.446 E(ELEC)=85.146 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=5.654 | | 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 643655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6485.611 E(kin)=5175.242 temperature=352.671 | | Etotal =-11660.854 grad(E)=28.682 E(BOND)=1775.977 E(ANGL)=1415.126 | | E(DIHE)=2269.973 E(IMPR)=316.190 E(VDW )=607.432 E(ELEC)=-18077.966 | | E(HARM)=0.000 E(CDIH)=9.159 E(NCS )=0.000 E(NOE )=23.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6391.984 E(kin)=5154.921 temperature=351.286 | | Etotal =-11546.905 grad(E)=29.076 E(BOND)=1828.825 E(ANGL)=1449.852 | | E(DIHE)=2269.123 E(IMPR)=321.166 E(VDW )=603.065 E(ELEC)=-18061.282 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=29.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.579 E(kin)=32.611 temperature=2.222 | | Etotal =72.396 grad(E)=0.282 E(BOND)=26.867 E(ANGL)=29.690 | | E(DIHE)=5.068 E(IMPR)=10.672 E(VDW )=11.779 E(ELEC)=59.079 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=3.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6250.072 E(kin)=5163.591 temperature=351.877 | | Etotal =-11413.662 grad(E)=29.294 E(BOND)=1836.329 E(ANGL)=1475.339 | | E(DIHE)=2261.093 E(IMPR)=347.269 E(VDW )=540.860 E(ELEC)=-17919.921 | | E(HARM)=0.000 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=31.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.605 E(kin)=40.072 temperature=2.731 | | Etotal =147.270 grad(E)=0.368 E(BOND)=34.756 E(ANGL)=40.050 | | E(DIHE)=7.743 E(IMPR)=25.549 E(VDW )=50.587 E(ELEC)=126.444 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6490.087 E(kin)=5155.805 temperature=351.347 | | Etotal =-11645.892 grad(E)=29.082 E(BOND)=1814.475 E(ANGL)=1434.041 | | E(DIHE)=2271.706 E(IMPR)=341.339 E(VDW )=532.162 E(ELEC)=-18073.088 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6482.950 E(kin)=5136.988 temperature=350.064 | | Etotal =-11619.938 grad(E)=28.985 E(BOND)=1825.107 E(ANGL)=1460.116 | | E(DIHE)=2275.906 E(IMPR)=328.668 E(VDW )=604.600 E(ELEC)=-18151.713 | | E(HARM)=0.000 E(CDIH)=12.295 E(NCS )=0.000 E(NOE )=25.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.355 E(kin)=38.816 temperature=2.645 | | Etotal =43.182 grad(E)=0.152 E(BOND)=43.407 E(ANGL)=23.679 | | E(DIHE)=5.322 E(IMPR)=9.708 E(VDW )=36.337 E(ELEC)=44.021 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=2.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6308.291 E(kin)=5156.940 temperature=351.424 | | Etotal =-11465.231 grad(E)=29.217 E(BOND)=1833.524 E(ANGL)=1471.533 | | E(DIHE)=2264.796 E(IMPR)=342.618 E(VDW )=556.795 E(ELEC)=-17977.869 | | E(HARM)=0.000 E(CDIH)=13.511 E(NCS )=0.000 E(NOE )=29.860 | | 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)=172.301 E(kin)=41.397 temperature=2.821 | | Etotal =157.196 grad(E)=0.354 E(BOND)=37.425 E(ANGL)=37.237 | | E(DIHE)=9.654 E(IMPR)=24.042 E(VDW )=54.874 E(ELEC)=150.165 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.03436 -0.05398 -0.04132 ang. mom. [amu A/ps] : 358339.20439 -18434.15950 -91866.10315 kin. ener. [Kcal/mol] : 1.70675 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6693.784 E(kin)=4798.813 temperature=327.019 | | Etotal =-11492.597 grad(E)=29.161 E(BOND)=1783.621 E(ANGL)=1481.655 | | E(DIHE)=2271.706 E(IMPR)=477.874 E(VDW )=532.162 E(ELEC)=-18073.088 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=26.116 | | 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 644743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7070.973 E(kin)=4807.622 temperature=327.619 | | Etotal =-11878.595 grad(E)=28.536 E(BOND)=1698.913 E(ANGL)=1366.025 | | E(DIHE)=2282.008 E(IMPR)=327.990 E(VDW )=578.312 E(ELEC)=-18175.660 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=30.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6928.322 E(kin)=4816.250 temperature=328.207 | | Etotal =-11744.572 grad(E)=28.472 E(BOND)=1750.710 E(ANGL)=1418.160 | | E(DIHE)=2279.196 E(IMPR)=348.124 E(VDW )=561.769 E(ELEC)=-18145.222 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=30.343 | | 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)=104.089 E(kin)=39.921 temperature=2.720 | | Etotal =91.045 grad(E)=0.252 E(BOND)=30.800 E(ANGL)=38.756 | | E(DIHE)=8.774 E(IMPR)=30.201 E(VDW )=20.596 E(ELEC)=60.076 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7193.748 E(kin)=4777.292 temperature=325.553 | | Etotal =-11971.040 grad(E)=28.198 E(BOND)=1735.271 E(ANGL)=1344.194 | | E(DIHE)=2270.138 E(IMPR)=341.327 E(VDW )=636.200 E(ELEC)=-18348.163 | | E(HARM)=0.000 E(CDIH)=15.831 E(NCS )=0.000 E(NOE )=34.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7168.324 E(kin)=4782.686 temperature=325.920 | | Etotal =-11951.010 grad(E)=28.091 E(BOND)=1730.600 E(ANGL)=1369.061 | | E(DIHE)=2270.825 E(IMPR)=316.809 E(VDW )=614.527 E(ELEC)=-18294.555 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=29.859 | | 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)=30.705 E(kin)=31.427 temperature=2.142 | | Etotal =31.271 grad(E)=0.181 E(BOND)=27.250 E(ANGL)=32.480 | | E(DIHE)=7.624 E(IMPR)=11.308 E(VDW )=21.058 E(ELEC)=38.932 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7048.323 E(kin)=4799.468 temperature=327.064 | | Etotal =-11847.791 grad(E)=28.281 E(BOND)=1740.655 E(ANGL)=1393.611 | | E(DIHE)=2275.011 E(IMPR)=332.467 E(VDW )=588.148 E(ELEC)=-18219.888 | | E(HARM)=0.000 E(CDIH)=12.106 E(NCS )=0.000 E(NOE )=30.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.439 E(kin)=39.653 temperature=2.702 | | Etotal =123.643 grad(E)=0.291 E(BOND)=30.769 E(ANGL)=43.373 | | E(DIHE)=9.223 E(IMPR)=27.661 E(VDW )=33.610 E(ELEC)=90.208 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7193.703 E(kin)=4778.366 temperature=325.626 | | Etotal =-11972.069 grad(E)=28.132 E(BOND)=1759.576 E(ANGL)=1371.106 | | E(DIHE)=2259.203 E(IMPR)=305.028 E(VDW )=663.616 E(ELEC)=-18373.169 | | E(HARM)=0.000 E(CDIH)=11.449 E(NCS )=0.000 E(NOE )=31.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7211.112 E(kin)=4769.451 temperature=325.018 | | Etotal =-11980.563 grad(E)=28.061 E(BOND)=1728.747 E(ANGL)=1365.764 | | E(DIHE)=2263.294 E(IMPR)=319.444 E(VDW )=700.866 E(ELEC)=-18401.942 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=28.169 | | 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)=12.020 E(kin)=33.247 temperature=2.266 | | Etotal =31.980 grad(E)=0.127 E(BOND)=28.251 E(ANGL)=20.551 | | E(DIHE)=6.458 E(IMPR)=14.739 E(VDW )=29.461 E(ELEC)=38.079 | | E(HARM)=0.000 E(CDIH)=2.723 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 150 steps ----------------------------- | E(kin)+E(total)=-7102.586 E(kin)=4789.462 temperature=326.382 | | Etotal =-11892.048 grad(E)=28.208 E(BOND)=1736.685 E(ANGL)=1384.328 | | E(DIHE)=2271.105 E(IMPR)=328.126 E(VDW )=625.721 E(ELEC)=-18280.573 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=29.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.510 E(kin)=40.211 temperature=2.740 | | Etotal =120.209 grad(E)=0.269 E(BOND)=30.474 E(ANGL)=39.589 | | E(DIHE)=10.056 E(IMPR)=24.904 E(VDW )=62.176 E(ELEC)=115.211 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=3.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7265.907 E(kin)=4764.166 temperature=324.658 | | Etotal =-12030.073 grad(E)=27.902 E(BOND)=1733.578 E(ANGL)=1384.379 | | E(DIHE)=2273.788 E(IMPR)=317.323 E(VDW )=653.034 E(ELEC)=-18440.213 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=40.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7260.744 E(kin)=4777.380 temperature=325.559 | | Etotal =-12038.124 grad(E)=27.953 E(BOND)=1722.718 E(ANGL)=1359.972 | | E(DIHE)=2266.239 E(IMPR)=315.589 E(VDW )=671.916 E(ELEC)=-18420.646 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=33.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.524 E(kin)=31.138 temperature=2.122 | | Etotal =44.285 grad(E)=0.159 E(BOND)=22.431 E(ANGL)=19.470 | | E(DIHE)=6.548 E(IMPR)=16.513 E(VDW )=18.437 E(ELEC)=62.202 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7142.126 E(kin)=4786.442 temperature=326.176 | | Etotal =-11928.567 grad(E)=28.144 E(BOND)=1733.194 E(ANGL)=1378.239 | | E(DIHE)=2269.889 E(IMPR)=324.992 E(VDW )=637.270 E(ELEC)=-18315.591 | | E(HARM)=0.000 E(CDIH)=12.850 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)=140.423 E(kin)=38.502 temperature=2.624 | | Etotal =123.810 grad(E)=0.270 E(BOND)=29.307 E(ANGL)=37.168 | | E(DIHE)=9.539 E(IMPR)=23.723 E(VDW )=58.177 E(ELEC)=120.836 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=4.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.02912 0.01882 0.00698 ang. mom. [amu A/ps] : -94118.84281 41755.87627 82282.07317 kin. ener. [Kcal/mol] : 0.36811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7425.687 E(kin)=4464.404 temperature=304.231 | | Etotal =-11890.091 grad(E)=28.049 E(BOND)=1705.275 E(ANGL)=1429.225 | | E(DIHE)=2273.788 E(IMPR)=440.762 E(VDW )=653.034 E(ELEC)=-18440.213 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=40.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7961.573 E(kin)=4421.462 temperature=301.304 | | Etotal =-12383.035 grad(E)=26.972 E(BOND)=1594.392 E(ANGL)=1285.417 | | E(DIHE)=2270.314 E(IMPR)=303.737 E(VDW )=727.188 E(ELEC)=-18610.904 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=33.576 | | 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)=-7770.918 E(kin)=4466.461 temperature=304.371 | | Etotal =-12237.380 grad(E)=27.355 E(BOND)=1643.387 E(ANGL)=1321.625 | | E(DIHE)=2277.009 E(IMPR)=321.808 E(VDW )=696.894 E(ELEC)=-18543.437 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.089 E(kin)=42.545 temperature=2.899 | | Etotal =134.860 grad(E)=0.278 E(BOND)=30.506 E(ANGL)=25.254 | | E(DIHE)=5.938 E(IMPR)=37.107 E(VDW )=24.632 E(ELEC)=60.683 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8013.657 E(kin)=4436.398 temperature=302.322 | | Etotal =-12450.055 grad(E)=27.122 E(BOND)=1626.708 E(ANGL)=1276.204 | | E(DIHE)=2298.592 E(IMPR)=282.799 E(VDW )=782.177 E(ELEC)=-18771.804 | | E(HARM)=0.000 E(CDIH)=20.062 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7987.556 E(kin)=4410.156 temperature=300.534 | | Etotal =-12397.713 grad(E)=27.039 E(BOND)=1620.556 E(ANGL)=1302.386 | | E(DIHE)=2278.241 E(IMPR)=298.634 E(VDW )=750.930 E(ELEC)=-18690.825 | | E(HARM)=0.000 E(CDIH)=14.170 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.185 E(kin)=22.205 temperature=1.513 | | Etotal =25.277 grad(E)=0.147 E(BOND)=22.525 E(ANGL)=16.859 | | E(DIHE)=11.525 E(IMPR)=8.741 E(VDW )=21.776 E(ELEC)=43.979 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7879.237 E(kin)=4438.309 temperature=302.452 | | Etotal =-12317.546 grad(E)=27.197 E(BOND)=1631.971 E(ANGL)=1312.006 | | E(DIHE)=2277.625 E(IMPR)=310.221 E(VDW )=723.912 E(ELEC)=-18617.131 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=30.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.482 E(kin)=44.093 temperature=3.005 | | Etotal =125.856 grad(E)=0.272 E(BOND)=29.143 E(ANGL)=23.527 | | E(DIHE)=9.188 E(IMPR)=29.341 E(VDW )=35.644 E(ELEC)=90.769 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8108.252 E(kin)=4450.698 temperature=303.296 | | Etotal =-12558.950 grad(E)=26.576 E(BOND)=1554.105 E(ANGL)=1271.832 | | E(DIHE)=2292.958 E(IMPR)=271.679 E(VDW )=749.834 E(ELEC)=-18736.331 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=27.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8112.925 E(kin)=4413.476 temperature=300.760 | | Etotal =-12526.401 grad(E)=26.822 E(BOND)=1607.252 E(ANGL)=1283.780 | | E(DIHE)=2277.682 E(IMPR)=290.596 E(VDW )=769.707 E(ELEC)=-18801.278 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=33.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.999 E(kin)=28.704 temperature=1.956 | | Etotal =31.730 grad(E)=0.128 E(BOND)=26.301 E(ANGL)=25.224 | | E(DIHE)=11.049 E(IMPR)=9.170 E(VDW )=14.495 E(ELEC)=41.252 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7957.133 E(kin)=4430.031 temperature=301.888 | | Etotal =-12387.164 grad(E)=27.072 E(BOND)=1623.732 E(ANGL)=1302.597 | | E(DIHE)=2277.644 E(IMPR)=303.679 E(VDW )=739.177 E(ELEC)=-18678.513 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=31.310 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.896 E(kin)=41.325 temperature=2.816 | | Etotal =143.488 grad(E)=0.293 E(BOND)=30.538 E(ANGL)=27.534 | | E(DIHE)=9.848 E(IMPR)=26.221 E(VDW )=37.189 E(ELEC)=116.600 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8175.621 E(kin)=4399.394 temperature=299.800 | | Etotal =-12575.015 grad(E)=26.954 E(BOND)=1664.862 E(ANGL)=1266.628 | | E(DIHE)=2266.860 E(IMPR)=301.810 E(VDW )=735.543 E(ELEC)=-18857.648 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=29.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8114.919 E(kin)=4410.389 temperature=300.550 | | Etotal =-12525.308 grad(E)=26.778 E(BOND)=1601.254 E(ANGL)=1286.861 | | E(DIHE)=2284.087 E(IMPR)=295.812 E(VDW )=718.112 E(ELEC)=-18754.991 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=29.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.381 E(kin)=29.884 temperature=2.036 | | Etotal =40.553 grad(E)=0.116 E(BOND)=27.060 E(ANGL)=18.593 | | E(DIHE)=12.888 E(IMPR)=9.020 E(VDW )=20.111 E(ELEC)=50.423 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7996.580 E(kin)=4425.121 temperature=301.554 | | Etotal =-12421.700 grad(E)=26.999 E(BOND)=1618.112 E(ANGL)=1298.663 | | E(DIHE)=2279.255 E(IMPR)=301.713 E(VDW )=733.911 E(ELEC)=-18697.633 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=30.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.145 E(kin)=39.704 temperature=2.706 | | Etotal =139.395 grad(E)=0.290 E(BOND)=31.261 E(ANGL)=26.485 | | E(DIHE)=11.047 E(IMPR)=23.401 E(VDW )=34.951 E(ELEC)=109.219 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.02839 0.03136 -0.03859 ang. mom. [amu A/ps] : 58834.06332 60168.09398 210609.20900 kin. ener. [Kcal/mol] : 0.96450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8467.871 E(kin)=3998.008 temperature=272.448 | | Etotal =-12465.879 grad(E)=27.219 E(BOND)=1637.147 E(ANGL)=1310.077 | | E(DIHE)=2266.860 E(IMPR)=395.211 E(VDW )=735.543 E(ELEC)=-18857.648 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=29.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8959.581 E(kin)=4049.344 temperature=275.946 | | Etotal =-13008.924 grad(E)=26.139 E(BOND)=1543.266 E(ANGL)=1171.106 | | E(DIHE)=2280.385 E(IMPR)=286.832 E(VDW )=760.936 E(ELEC)=-19099.471 | | E(HARM)=0.000 E(CDIH)=13.361 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8749.482 E(kin)=4096.477 temperature=279.158 | | Etotal =-12845.960 grad(E)=26.306 E(BOND)=1563.134 E(ANGL)=1206.161 | | E(DIHE)=2276.569 E(IMPR)=303.525 E(VDW )=740.009 E(ELEC)=-18974.223 | | E(HARM)=0.000 E(CDIH)=10.989 E(NCS )=0.000 E(NOE )=27.875 | | 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)=154.559 E(kin)=32.497 temperature=2.215 | | Etotal =139.920 grad(E)=0.268 E(BOND)=23.808 E(ANGL)=39.621 | | E(DIHE)=5.034 E(IMPR)=21.230 E(VDW )=27.294 E(ELEC)=106.407 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=3.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9000.253 E(kin)=4038.356 temperature=275.197 | | Etotal =-13038.609 grad(E)=25.784 E(BOND)=1528.788 E(ANGL)=1172.171 | | E(DIHE)=2257.252 E(IMPR)=270.334 E(VDW )=812.220 E(ELEC)=-19119.723 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=30.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8958.317 E(kin)=4039.543 temperature=275.278 | | Etotal =-12997.859 grad(E)=25.976 E(BOND)=1539.413 E(ANGL)=1161.708 | | E(DIHE)=2263.050 E(IMPR)=290.067 E(VDW )=808.657 E(ELEC)=-19109.072 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=37.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.476 E(kin)=29.873 temperature=2.036 | | Etotal =37.846 grad(E)=0.245 E(BOND)=28.203 E(ANGL)=20.838 | | E(DIHE)=6.442 E(IMPR)=13.901 E(VDW )=30.534 E(ELEC)=29.110 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8853.899 E(kin)=4068.010 temperature=277.218 | | Etotal =-12921.909 grad(E)=26.141 E(BOND)=1551.274 E(ANGL)=1183.935 | | E(DIHE)=2269.810 E(IMPR)=296.796 E(VDW )=774.333 E(ELEC)=-19041.648 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=32.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.914 E(kin)=42.244 temperature=2.879 | | Etotal =127.567 grad(E)=0.305 E(BOND)=28.667 E(ANGL)=38.679 | | E(DIHE)=8.894 E(IMPR)=19.164 E(VDW )=44.909 E(ELEC)=103.107 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9006.707 E(kin)=4068.084 temperature=277.223 | | Etotal =-13074.791 grad(E)=25.809 E(BOND)=1541.526 E(ANGL)=1139.487 | | E(DIHE)=2256.730 E(IMPR)=288.202 E(VDW )=812.262 E(ELEC)=-19163.443 | | E(HARM)=0.000 E(CDIH)=15.813 E(NCS )=0.000 E(NOE )=34.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8963.796 E(kin)=4037.294 temperature=275.125 | | Etotal =-13001.089 grad(E)=25.969 E(BOND)=1535.643 E(ANGL)=1176.399 | | E(DIHE)=2257.209 E(IMPR)=294.564 E(VDW )=815.275 E(ELEC)=-19122.321 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=30.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.528 E(kin)=27.956 temperature=1.905 | | Etotal =36.105 grad(E)=0.158 E(BOND)=24.073 E(ANGL)=19.622 | | E(DIHE)=4.136 E(IMPR)=14.222 E(VDW )=19.721 E(ELEC)=29.112 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8890.532 E(kin)=4057.771 temperature=276.520 | | Etotal =-12948.303 grad(E)=26.084 E(BOND)=1546.063 E(ANGL)=1181.423 | | E(DIHE)=2265.610 E(IMPR)=296.052 E(VDW )=787.980 E(ELEC)=-19068.539 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=31.778 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.106 E(kin)=40.742 temperature=2.776 | | Etotal =112.591 grad(E)=0.278 E(BOND)=28.202 E(ANGL)=33.739 | | E(DIHE)=9.681 E(IMPR)=17.702 E(VDW )=42.973 E(ELEC)=93.894 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8988.202 E(kin)=4063.378 temperature=276.902 | | Etotal =-13051.580 grad(E)=25.817 E(BOND)=1543.233 E(ANGL)=1194.985 | | E(DIHE)=2255.687 E(IMPR)=289.987 E(VDW )=828.369 E(ELEC)=-19209.983 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=36.033 | | 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)=-9017.833 E(kin)=4032.870 temperature=274.823 | | Etotal =-13050.703 grad(E)=25.861 E(BOND)=1541.290 E(ANGL)=1171.534 | | E(DIHE)=2263.531 E(IMPR)=295.786 E(VDW )=841.339 E(ELEC)=-19210.408 | | E(HARM)=0.000 E(CDIH)=10.796 E(NCS )=0.000 E(NOE )=35.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.775 E(kin)=31.797 temperature=2.167 | | Etotal =39.773 grad(E)=0.154 E(BOND)=23.525 E(ANGL)=21.834 | | E(DIHE)=4.724 E(IMPR)=12.070 E(VDW )=28.292 E(ELEC)=27.001 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=4.318 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8922.357 E(kin)=4051.546 temperature=276.096 | | Etotal =-12973.903 grad(E)=26.028 E(BOND)=1544.870 E(ANGL)=1178.950 | | E(DIHE)=2265.090 E(IMPR)=295.986 E(VDW )=801.320 E(ELEC)=-19104.006 | | E(HARM)=0.000 E(CDIH)=11.196 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.031 E(kin)=40.174 temperature=2.738 | | Etotal =108.945 grad(E)=0.270 E(BOND)=27.187 E(ANGL)=31.484 | | E(DIHE)=8.757 E(IMPR)=16.476 E(VDW )=46.032 E(ELEC)=102.802 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=5.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.01845 0.01853 0.06490 ang. mom. [amu A/ps] : -10880.06105-159122.59205 10669.77403 kin. ener. [Kcal/mol] : 1.44023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9237.918 E(kin)=3709.870 temperature=252.812 | | Etotal =-12947.789 grad(E)=26.306 E(BOND)=1518.949 E(ANGL)=1236.134 | | E(DIHE)=2255.687 E(IMPR)=376.914 E(VDW )=828.369 E(ELEC)=-19209.983 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=36.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9715.042 E(kin)=3684.808 temperature=251.104 | | Etotal =-13399.850 grad(E)=24.944 E(BOND)=1433.527 E(ANGL)=1114.354 | | E(DIHE)=2257.658 E(IMPR)=272.311 E(VDW )=831.021 E(ELEC)=-19356.468 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=35.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9562.701 E(kin)=3725.810 temperature=253.898 | | Etotal =-13288.511 grad(E)=25.274 E(BOND)=1466.358 E(ANGL)=1124.735 | | E(DIHE)=2260.241 E(IMPR)=296.571 E(VDW )=824.701 E(ELEC)=-19305.504 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=33.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.070 E(kin)=42.197 temperature=2.876 | | Etotal =110.976 grad(E)=0.279 E(BOND)=22.879 E(ANGL)=28.941 | | E(DIHE)=4.513 E(IMPR)=25.025 E(VDW )=25.177 E(ELEC)=43.531 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=2.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9839.722 E(kin)=3666.149 temperature=249.833 | | Etotal =-13505.871 grad(E)=24.649 E(BOND)=1435.292 E(ANGL)=1090.298 | | E(DIHE)=2254.273 E(IMPR)=249.895 E(VDW )=863.344 E(ELEC)=-19445.997 | | E(HARM)=0.000 E(CDIH)=10.583 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9780.022 E(kin)=3683.402 temperature=251.008 | | Etotal =-13463.424 grad(E)=24.879 E(BOND)=1444.141 E(ANGL)=1100.549 | | E(DIHE)=2259.787 E(IMPR)=267.390 E(VDW )=851.163 E(ELEC)=-19427.115 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=30.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.009 E(kin)=20.945 temperature=1.427 | | Etotal =42.882 grad(E)=0.186 E(BOND)=25.641 E(ANGL)=21.644 | | E(DIHE)=6.118 E(IMPR)=9.605 E(VDW )=19.079 E(ELEC)=28.793 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.594 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9671.362 E(kin)=3704.606 temperature=252.453 | | Etotal =-13375.967 grad(E)=25.076 E(BOND)=1455.250 E(ANGL)=1112.642 | | E(DIHE)=2260.014 E(IMPR)=281.981 E(VDW )=837.932 E(ELEC)=-19366.310 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=31.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.086 E(kin)=39.487 temperature=2.691 | | Etotal =121.350 grad(E)=0.309 E(BOND)=26.718 E(ANGL)=28.271 | | E(DIHE)=5.381 E(IMPR)=23.920 E(VDW )=25.962 E(ELEC)=71.129 | | E(HARM)=0.000 E(CDIH)=2.614 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 659523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9859.451 E(kin)=3714.038 temperature=253.096 | | Etotal =-13573.489 grad(E)=24.653 E(BOND)=1423.622 E(ANGL)=1081.273 | | E(DIHE)=2256.784 E(IMPR)=248.065 E(VDW )=904.890 E(ELEC)=-19526.041 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=26.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9852.752 E(kin)=3672.663 temperature=250.277 | | Etotal =-13525.415 grad(E)=24.740 E(BOND)=1437.181 E(ANGL)=1089.060 | | E(DIHE)=2256.764 E(IMPR)=261.226 E(VDW )=917.540 E(ELEC)=-19532.704 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=35.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.229 E(kin)=24.459 temperature=1.667 | | Etotal =26.592 grad(E)=0.129 E(BOND)=19.976 E(ANGL)=16.638 | | E(DIHE)=4.567 E(IMPR)=9.800 E(VDW )=20.201 E(ELEC)=36.345 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9731.825 E(kin)=3693.958 temperature=251.728 | | Etotal =-13425.783 grad(E)=24.964 E(BOND)=1449.227 E(ANGL)=1104.782 | | E(DIHE)=2258.931 E(IMPR)=275.062 E(VDW )=864.468 E(ELEC)=-19421.775 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=32.846 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.027 E(kin)=38.284 temperature=2.609 | | Etotal =122.541 grad(E)=0.307 E(BOND)=26.105 E(ANGL)=27.362 | | E(DIHE)=5.348 E(IMPR)=22.565 E(VDW )=44.651 E(ELEC)=99.829 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9877.176 E(kin)=3667.330 temperature=249.913 | | Etotal =-13544.505 grad(E)=24.782 E(BOND)=1467.756 E(ANGL)=1068.465 | | E(DIHE)=2261.620 E(IMPR)=271.451 E(VDW )=913.498 E(ELEC)=-19571.199 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=32.674 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9881.237 E(kin)=3669.893 temperature=250.088 | | Etotal =-13551.130 grad(E)=24.696 E(BOND)=1442.561 E(ANGL)=1076.597 | | E(DIHE)=2267.795 E(IMPR)=268.404 E(VDW )=928.887 E(ELEC)=-19576.747 | | E(HARM)=0.000 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=29.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.057 E(kin)=26.030 temperature=1.774 | | Etotal =26.133 grad(E)=0.182 E(BOND)=23.272 E(ANGL)=17.560 | | E(DIHE)=5.760 E(IMPR)=13.060 E(VDW )=24.330 E(ELEC)=29.981 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9769.178 E(kin)=3687.942 temperature=251.318 | | Etotal =-13457.120 grad(E)=24.897 E(BOND)=1447.560 E(ANGL)=1097.736 | | E(DIHE)=2261.147 E(IMPR)=273.398 E(VDW )=880.573 E(ELEC)=-19460.518 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=32.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.044 E(kin)=37.111 temperature=2.529 | | Etotal =119.912 grad(E)=0.304 E(BOND)=25.589 E(ANGL)=28.064 | | E(DIHE)=6.669 E(IMPR)=20.805 E(VDW )=49.207 E(ELEC)=110.464 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.132 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00593 -0.03202 -0.02295 ang. mom. [amu A/ps] : 56706.37746 77314.71196 135690.11881 kin. ener. [Kcal/mol] : 0.46678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10113.978 E(kin)=3332.396 temperature=227.089 | | Etotal =-13446.373 grad(E)=25.494 E(BOND)=1445.028 E(ANGL)=1107.217 | | E(DIHE)=2261.620 E(IMPR)=353.559 E(VDW )=913.498 E(ELEC)=-19571.199 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=32.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10571.561 E(kin)=3337.186 temperature=227.415 | | Etotal =-13908.746 grad(E)=23.912 E(BOND)=1361.032 E(ANGL)=989.711 | | E(DIHE)=2280.043 E(IMPR)=239.858 E(VDW )=877.112 E(ELEC)=-19689.076 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10412.186 E(kin)=3356.628 temperature=228.740 | | Etotal =-13768.814 grad(E)=24.361 E(BOND)=1396.297 E(ANGL)=1024.036 | | E(DIHE)=2270.492 E(IMPR)=263.902 E(VDW )=885.024 E(ELEC)=-19649.775 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=29.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.865 E(kin)=36.497 temperature=2.487 | | Etotal =106.954 grad(E)=0.250 E(BOND)=25.835 E(ANGL)=27.279 | | E(DIHE)=6.424 E(IMPR)=19.387 E(VDW )=22.840 E(ELEC)=43.970 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=1.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10676.317 E(kin)=3297.811 temperature=224.732 | | Etotal =-13974.128 grad(E)=23.850 E(BOND)=1381.595 E(ANGL)=997.751 | | E(DIHE)=2260.880 E(IMPR)=230.065 E(VDW )=956.843 E(ELEC)=-19844.500 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=34.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10598.518 E(kin)=3314.245 temperature=225.852 | | Etotal =-13912.763 grad(E)=24.010 E(BOND)=1369.608 E(ANGL)=996.108 | | E(DIHE)=2274.594 E(IMPR)=248.004 E(VDW )=908.328 E(ELEC)=-19751.277 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=30.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.873 E(kin)=24.086 temperature=1.641 | | Etotal =49.986 grad(E)=0.167 E(BOND)=17.473 E(ANGL)=15.138 | | E(DIHE)=9.138 E(IMPR)=10.588 E(VDW )=15.828 E(ELEC)=58.076 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10505.352 E(kin)=3335.436 temperature=227.296 | | Etotal =-13840.788 grad(E)=24.186 E(BOND)=1382.953 E(ANGL)=1010.072 | | E(DIHE)=2272.543 E(IMPR)=255.953 E(VDW )=896.676 E(ELEC)=-19700.526 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=30.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.983 E(kin)=37.486 temperature=2.555 | | Etotal =110.223 grad(E)=0.276 E(BOND)=25.777 E(ANGL)=26.109 | | E(DIHE)=8.160 E(IMPR)=17.526 E(VDW )=22.845 E(ELEC)=72.310 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10697.034 E(kin)=3321.009 temperature=226.313 | | Etotal =-14018.043 grad(E)=23.630 E(BOND)=1357.724 E(ANGL)=990.484 | | E(DIHE)=2269.857 E(IMPR)=241.479 E(VDW )=1006.119 E(ELEC)=-19930.795 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=32.528 | | 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)=-10679.491 E(kin)=3304.506 temperature=225.188 | | Etotal =-13983.998 grad(E)=23.841 E(BOND)=1370.509 E(ANGL)=991.482 | | E(DIHE)=2266.519 E(IMPR)=243.101 E(VDW )=1009.574 E(ELEC)=-19908.275 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=31.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.194 E(kin)=19.264 temperature=1.313 | | Etotal =23.855 grad(E)=0.221 E(BOND)=19.879 E(ANGL)=13.619 | | E(DIHE)=4.367 E(IMPR)=5.286 E(VDW )=17.891 E(ELEC)=26.752 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=2.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10563.398 E(kin)=3325.126 temperature=226.593 | | Etotal =-13888.525 grad(E)=24.071 E(BOND)=1378.805 E(ANGL)=1003.875 | | E(DIHE)=2270.535 E(IMPR)=251.669 E(VDW )=934.309 E(ELEC)=-19769.776 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=30.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.291 E(kin)=35.680 temperature=2.431 | | Etotal =113.343 grad(E)=0.306 E(BOND)=24.680 E(ANGL)=24.353 | | E(DIHE)=7.669 E(IMPR)=15.836 E(VDW )=57.333 E(ELEC)=115.392 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10745.763 E(kin)=3326.903 temperature=226.715 | | Etotal =-14072.666 grad(E)=23.581 E(BOND)=1351.896 E(ANGL)=974.216 | | E(DIHE)=2253.936 E(IMPR)=251.365 E(VDW )=1006.303 E(ELEC)=-19956.390 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=35.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10723.429 E(kin)=3308.242 temperature=225.443 | | Etotal =-14031.671 grad(E)=23.748 E(BOND)=1359.561 E(ANGL)=980.607 | | E(DIHE)=2266.092 E(IMPR)=249.669 E(VDW )=980.376 E(ELEC)=-19917.680 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=37.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.596 E(kin)=18.967 temperature=1.293 | | Etotal =21.610 grad(E)=0.154 E(BOND)=14.037 E(ANGL)=16.561 | | E(DIHE)=5.671 E(IMPR)=10.154 E(VDW )=24.552 E(ELEC)=25.442 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10603.406 E(kin)=3320.905 temperature=226.306 | | Etotal =-13924.311 grad(E)=23.990 E(BOND)=1373.994 E(ANGL)=998.058 | | E(DIHE)=2269.424 E(IMPR)=251.169 E(VDW )=945.825 E(ELEC)=-19806.752 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=32.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.509 E(kin)=33.139 temperature=2.258 | | Etotal =116.592 grad(E)=0.309 E(BOND)=23.990 E(ANGL)=24.797 | | E(DIHE)=7.473 E(IMPR)=14.650 E(VDW )=54.899 E(ELEC)=119.374 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00288 -0.00060 0.02020 ang. mom. [amu A/ps] : 191169.32441 154284.97098-237405.93074 kin. ener. [Kcal/mol] : 0.12257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11111.566 E(kin)=2930.076 temperature=199.672 | | Etotal =-14041.641 grad(E)=23.705 E(BOND)=1331.135 E(ANGL)=1009.692 | | E(DIHE)=2253.936 E(IMPR)=267.676 E(VDW )=1006.303 E(ELEC)=-19956.390 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=35.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11446.492 E(kin)=2964.117 temperature=201.992 | | Etotal =-14410.609 grad(E)=22.715 E(BOND)=1292.651 E(ANGL)=893.387 | | E(DIHE)=2256.820 E(IMPR)=240.812 E(VDW )=961.625 E(ELEC)=-20105.458 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=36.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11318.234 E(kin)=2976.229 temperature=202.818 | | Etotal =-14294.463 grad(E)=22.951 E(BOND)=1298.794 E(ANGL)=918.075 | | E(DIHE)=2257.583 E(IMPR)=235.615 E(VDW )=983.104 E(ELEC)=-20036.637 | | E(HARM)=0.000 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=37.143 | | 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)=96.957 E(kin)=26.400 temperature=1.799 | | Etotal =81.453 grad(E)=0.294 E(BOND)=21.090 E(ANGL)=24.659 | | E(DIHE)=3.635 E(IMPR)=8.452 E(VDW )=12.381 E(ELEC)=46.442 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=2.536 | | 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 662231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11525.434 E(kin)=2964.337 temperature=202.007 | | Etotal =-14489.772 grad(E)=22.365 E(BOND)=1287.011 E(ANGL)=884.253 | | E(DIHE)=2248.595 E(IMPR)=233.360 E(VDW )=1004.441 E(ELEC)=-20191.811 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=34.519 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11485.610 E(kin)=2944.428 temperature=200.650 | | Etotal =-14430.038 grad(E)=22.600 E(BOND)=1284.869 E(ANGL)=898.571 | | E(DIHE)=2249.136 E(IMPR)=234.022 E(VDW )=969.462 E(ELEC)=-20105.940 | | E(HARM)=0.000 E(CDIH)=12.118 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 50 steps ----------------------- | E(kin)+E(total)=15.513 E(kin)=24.100 temperature=1.642 | | Etotal =28.809 grad(E)=0.214 E(BOND)=15.894 E(ANGL)=16.694 | | E(DIHE)=4.035 E(IMPR)=6.936 E(VDW )=22.566 E(ELEC)=41.805 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=4.053 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11401.922 E(kin)=2960.329 temperature=201.734 | | Etotal =-14362.251 grad(E)=22.776 E(BOND)=1291.831 E(ANGL)=908.323 | | E(DIHE)=2253.359 E(IMPR)=234.818 E(VDW )=976.283 E(ELEC)=-20071.289 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=32.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.740 E(kin)=29.862 temperature=2.035 | | Etotal =91.254 grad(E)=0.311 E(BOND)=19.929 E(ANGL)=23.205 | | E(DIHE)=5.709 E(IMPR)=7.772 E(VDW )=19.436 E(ELEC)=56.151 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11575.524 E(kin)=2945.106 temperature=200.697 | | Etotal =-14520.630 grad(E)=22.555 E(BOND)=1292.181 E(ANGL)=880.205 | | E(DIHE)=2262.974 E(IMPR)=220.329 E(VDW )=1049.439 E(ELEC)=-20259.691 | | E(HARM)=0.000 E(CDIH)=11.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11564.326 E(kin)=2941.193 temperature=200.430 | | Etotal =-14505.519 grad(E)=22.426 E(BOND)=1276.567 E(ANGL)=879.055 | | E(DIHE)=2259.777 E(IMPR)=225.655 E(VDW )=1032.055 E(ELEC)=-20222.052 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=30.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.573 E(kin)=18.167 temperature=1.238 | | Etotal =16.748 grad(E)=0.150 E(BOND)=15.205 E(ANGL)=18.378 | | E(DIHE)=5.929 E(IMPR)=8.458 E(VDW )=19.087 E(ELEC)=14.319 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=4.969 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11456.057 E(kin)=2953.950 temperature=201.299 | | Etotal =-14410.007 grad(E)=22.659 E(BOND)=1286.743 E(ANGL)=898.567 | | E(DIHE)=2255.498 E(IMPR)=231.764 E(VDW )=994.874 E(ELEC)=-20121.543 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=31.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.425 E(kin)=28.033 temperature=1.910 | | Etotal =101.027 grad(E)=0.315 E(BOND)=19.840 E(ANGL)=25.728 | | E(DIHE)=6.526 E(IMPR)=9.098 E(VDW )=32.627 E(ELEC)=84.979 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=5.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11623.993 E(kin)=2910.522 temperature=198.340 | | Etotal =-14534.515 grad(E)=22.365 E(BOND)=1265.680 E(ANGL)=898.935 | | E(DIHE)=2253.309 E(IMPR)=231.251 E(VDW )=1108.921 E(ELEC)=-20334.059 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=28.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11607.615 E(kin)=2939.647 temperature=200.325 | | Etotal =-14547.262 grad(E)=22.342 E(BOND)=1281.326 E(ANGL)=882.652 | | E(DIHE)=2260.337 E(IMPR)=218.843 E(VDW )=1113.048 E(ELEC)=-20343.029 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=28.533 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.709 E(kin)=11.754 temperature=0.801 | | Etotal =17.043 grad(E)=0.102 E(BOND)=17.254 E(ANGL)=13.790 | | E(DIHE)=5.265 E(IMPR)=6.395 E(VDW )=23.062 E(ELEC)=36.322 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11493.946 E(kin)=2950.374 temperature=201.056 | | Etotal =-14444.320 grad(E)=22.580 E(BOND)=1285.389 E(ANGL)=894.588 | | E(DIHE)=2256.708 E(IMPR)=228.533 E(VDW )=1024.417 E(ELEC)=-20176.915 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=31.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.285 E(kin)=25.735 temperature=1.754 | | Etotal =106.112 grad(E)=0.310 E(BOND)=19.369 E(ANGL)=24.320 | | E(DIHE)=6.578 E(IMPR)=10.179 E(VDW )=59.580 E(ELEC)=122.245 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=5.344 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.01638 0.00112 -0.04374 ang. mom. [amu A/ps] : 169165.18359 44791.69252-200921.52936 kin. ener. [Kcal/mol] : 0.64204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11947.315 E(kin)=2564.696 temperature=174.773 | | Etotal =-14512.011 grad(E)=22.442 E(BOND)=1247.438 E(ANGL)=931.983 | | E(DIHE)=2253.309 E(IMPR)=238.948 E(VDW )=1108.921 E(ELEC)=-20334.059 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=28.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12298.443 E(kin)=2597.968 temperature=177.041 | | Etotal =-14896.411 grad(E)=21.010 E(BOND)=1193.664 E(ANGL)=804.333 | | E(DIHE)=2247.963 E(IMPR)=205.021 E(VDW )=1030.258 E(ELEC)=-20412.842 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=25.725 | | 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)=-12174.284 E(kin)=2611.048 temperature=177.932 | | Etotal =-14785.332 grad(E)=21.587 E(BOND)=1212.552 E(ANGL)=836.514 | | E(DIHE)=2256.548 E(IMPR)=213.586 E(VDW )=1076.900 E(ELEC)=-20423.560 | | E(HARM)=0.000 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=31.138 | | 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)=111.496 E(kin)=32.735 temperature=2.231 | | Etotal =92.716 grad(E)=0.311 E(BOND)=21.469 E(ANGL)=21.083 | | E(DIHE)=4.243 E(IMPR)=8.507 E(VDW )=22.595 E(ELEC)=61.893 | | E(HARM)=0.000 E(CDIH)=1.533 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 | ------------------------------------------------------------------------------- NBONDS: found 669039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12408.083 E(kin)=2579.337 temperature=175.771 | | Etotal =-14987.420 grad(E)=20.910 E(BOND)=1189.085 E(ANGL)=792.558 | | E(DIHE)=2253.915 E(IMPR)=192.592 E(VDW )=1053.499 E(ELEC)=-20512.569 | | E(HARM)=0.000 E(CDIH)=11.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12348.659 E(kin)=2580.792 temperature=175.870 | | Etotal =-14929.451 grad(E)=21.236 E(BOND)=1191.877 E(ANGL)=798.847 | | E(DIHE)=2253.587 E(IMPR)=204.374 E(VDW )=1046.081 E(ELEC)=-20467.527 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=30.731 | | 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)=32.696 E(kin)=16.434 temperature=1.120 | | Etotal =37.403 grad(E)=0.187 E(BOND)=20.525 E(ANGL)=15.637 | | E(DIHE)=3.300 E(IMPR)=11.734 E(VDW )=13.469 E(ELEC)=29.813 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12261.472 E(kin)=2595.920 temperature=176.901 | | Etotal =-14857.392 grad(E)=21.411 E(BOND)=1202.214 E(ANGL)=817.681 | | E(DIHE)=2255.067 E(IMPR)=208.980 E(VDW )=1061.491 E(ELEC)=-20445.543 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.799 E(kin)=29.995 temperature=2.044 | | Etotal =100.946 grad(E)=0.311 E(BOND)=23.409 E(ANGL)=26.443 | | E(DIHE)=4.079 E(IMPR)=11.236 E(VDW )=24.154 E(ELEC)=53.320 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12412.813 E(kin)=2563.678 temperature=174.704 | | Etotal =-14976.491 grad(E)=21.067 E(BOND)=1188.683 E(ANGL)=791.767 | | E(DIHE)=2242.289 E(IMPR)=215.928 E(VDW )=1132.292 E(ELEC)=-20592.639 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=35.572 | | 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)=-12404.949 E(kin)=2568.709 temperature=175.047 | | Etotal =-14973.659 grad(E)=21.124 E(BOND)=1177.889 E(ANGL)=804.684 | | E(DIHE)=2244.476 E(IMPR)=205.481 E(VDW )=1097.018 E(ELEC)=-20542.014 | | E(HARM)=0.000 E(CDIH)=9.545 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.711 E(kin)=15.228 temperature=1.038 | | Etotal =17.515 grad(E)=0.117 E(BOND)=15.325 E(ANGL)=12.530 | | E(DIHE)=3.918 E(IMPR)=6.685 E(VDW )=26.904 E(ELEC)=28.569 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=2.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12309.297 E(kin)=2586.850 temperature=176.283 | | Etotal =-14896.147 grad(E)=21.315 E(BOND)=1194.106 E(ANGL)=813.348 | | E(DIHE)=2251.537 E(IMPR)=207.813 E(VDW )=1073.333 E(ELEC)=-20477.700 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=30.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.083 E(kin)=29.011 temperature=1.977 | | Etotal =99.497 grad(E)=0.295 E(BOND)=23.981 E(ANGL)=23.580 | | E(DIHE)=6.414 E(IMPR)=10.089 E(VDW )=30.178 E(ELEC)=65.081 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12458.803 E(kin)=2595.185 temperature=176.851 | | Etotal =-15053.988 grad(E)=20.951 E(BOND)=1180.836 E(ANGL)=819.400 | | E(DIHE)=2252.617 E(IMPR)=205.752 E(VDW )=1135.072 E(ELEC)=-20689.975 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=33.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12422.324 E(kin)=2574.481 temperature=175.440 | | Etotal =-14996.804 grad(E)=21.083 E(BOND)=1176.257 E(ANGL)=803.031 | | E(DIHE)=2248.651 E(IMPR)=206.245 E(VDW )=1112.724 E(ELEC)=-20587.662 | | E(HARM)=0.000 E(CDIH)=11.492 E(NCS )=0.000 E(NOE )=32.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.703 E(kin)=12.643 temperature=0.862 | | Etotal =23.125 grad(E)=0.099 E(BOND)=17.100 E(ANGL)=18.276 | | E(DIHE)=2.901 E(IMPR)=6.589 E(VDW )=10.902 E(ELEC)=37.121 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=2.909 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12337.554 E(kin)=2583.758 temperature=176.072 | | Etotal =-14921.311 grad(E)=21.257 E(BOND)=1189.644 E(ANGL)=810.769 | | E(DIHE)=2250.815 E(IMPR)=207.421 E(VDW )=1083.181 E(ELEC)=-20505.191 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=30.897 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.389 E(kin)=26.455 temperature=1.803 | | Etotal =97.253 grad(E)=0.279 E(BOND)=23.752 E(ANGL)=22.814 | | E(DIHE)=5.875 E(IMPR)=9.362 E(VDW )=31.681 E(ELEC)=76.081 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00715 0.00831 0.01788 ang. mom. [amu A/ps] : -19844.36711 16688.37913 -77268.41178 kin. ener. [Kcal/mol] : 0.12936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12813.217 E(kin)=2210.031 temperature=150.604 | | Etotal =-15023.249 grad(E)=21.097 E(BOND)=1171.519 E(ANGL)=851.510 | | E(DIHE)=2252.617 E(IMPR)=213.698 E(VDW )=1135.072 E(ELEC)=-20689.975 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=33.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13192.576 E(kin)=2202.806 temperature=150.112 | | Etotal =-15395.382 grad(E)=19.852 E(BOND)=1122.205 E(ANGL)=692.786 | | E(DIHE)=2241.117 E(IMPR)=209.325 E(VDW )=1135.361 E(ELEC)=-20833.595 | | E(HARM)=0.000 E(CDIH)=10.308 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13041.840 E(kin)=2247.218 temperature=153.139 | | Etotal =-15289.058 grad(E)=20.150 E(BOND)=1117.142 E(ANGL)=744.887 | | E(DIHE)=2239.864 E(IMPR)=200.617 E(VDW )=1102.650 E(ELEC)=-20735.962 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=29.997 | | 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)=118.503 E(kin)=24.704 temperature=1.684 | | Etotal =103.258 grad(E)=0.329 E(BOND)=25.948 E(ANGL)=35.653 | | E(DIHE)=6.197 E(IMPR)=7.683 E(VDW )=25.552 E(ELEC)=65.194 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=2.257 | | 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 671840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13245.186 E(kin)=2208.915 temperature=150.528 | | Etotal =-15454.101 grad(E)=19.676 E(BOND)=1097.669 E(ANGL)=691.254 | | E(DIHE)=2250.404 E(IMPR)=197.994 E(VDW )=1145.466 E(ELEC)=-20882.639 | | E(HARM)=0.000 E(CDIH)=11.327 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13219.181 E(kin)=2207.336 temperature=150.421 | | Etotal =-15426.518 grad(E)=19.792 E(BOND)=1097.543 E(ANGL)=717.862 | | E(DIHE)=2245.498 E(IMPR)=184.613 E(VDW )=1150.433 E(ELEC)=-20861.873 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=28.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.405 E(kin)=17.045 temperature=1.162 | | Etotal =20.973 grad(E)=0.202 E(BOND)=22.621 E(ANGL)=19.247 | | E(DIHE)=3.349 E(IMPR)=9.205 E(VDW )=14.191 E(ELEC)=23.919 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13130.511 E(kin)=2227.277 temperature=151.780 | | Etotal =-15357.788 grad(E)=19.971 E(BOND)=1107.342 E(ANGL)=731.374 | | E(DIHE)=2242.681 E(IMPR)=192.615 E(VDW )=1126.541 E(ELEC)=-20798.918 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=29.256 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.368 E(kin)=29.121 temperature=1.985 | | Etotal =101.365 grad(E)=0.326 E(BOND)=26.240 E(ANGL)=31.676 | | E(DIHE)=5.723 E(IMPR)=11.658 E(VDW )=31.590 E(ELEC)=79.841 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13256.654 E(kin)=2194.350 temperature=149.536 | | Etotal =-15451.004 grad(E)=19.787 E(BOND)=1114.236 E(ANGL)=709.415 | | E(DIHE)=2253.756 E(IMPR)=186.329 E(VDW )=1184.885 E(ELEC)=-20936.931 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=30.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13264.128 E(kin)=2202.684 temperature=150.104 | | Etotal =-15466.812 grad(E)=19.678 E(BOND)=1099.590 E(ANGL)=706.414 | | E(DIHE)=2251.943 E(IMPR)=190.551 E(VDW )=1158.151 E(ELEC)=-20914.682 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=29.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.810 E(kin)=13.602 temperature=0.927 | | Etotal =14.962 grad(E)=0.172 E(BOND)=20.053 E(ANGL)=15.156 | | E(DIHE)=3.023 E(IMPR)=7.096 E(VDW )=17.662 E(ELEC)=26.950 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13175.050 E(kin)=2219.079 temperature=151.221 | | Etotal =-15394.129 grad(E)=19.873 E(BOND)=1104.758 E(ANGL)=723.054 | | E(DIHE)=2245.768 E(IMPR)=191.927 E(VDW )=1137.078 E(ELEC)=-20837.506 | | E(HARM)=0.000 E(CDIH)=11.552 E(NCS )=0.000 E(NOE )=29.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.246 E(kin)=27.594 temperature=1.880 | | Etotal =97.805 grad(E)=0.316 E(BOND)=24.625 E(ANGL)=29.731 | | E(DIHE)=6.629 E(IMPR)=10.408 E(VDW )=31.485 E(ELEC)=86.428 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13256.624 E(kin)=2189.581 temperature=149.211 | | Etotal =-15446.205 grad(E)=19.826 E(BOND)=1130.294 E(ANGL)=738.747 | | E(DIHE)=2261.273 E(IMPR)=191.021 E(VDW )=1196.293 E(ELEC)=-21007.100 | | E(HARM)=0.000 E(CDIH)=11.046 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13272.312 E(kin)=2200.644 temperature=149.965 | | Etotal =-15472.955 grad(E)=19.674 E(BOND)=1099.582 E(ANGL)=720.344 | | E(DIHE)=2258.175 E(IMPR)=189.053 E(VDW )=1160.037 E(ELEC)=-20941.253 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=31.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.013 E(kin)=16.709 temperature=1.139 | | Etotal =21.375 grad(E)=0.126 E(BOND)=21.522 E(ANGL)=13.764 | | E(DIHE)=3.848 E(IMPR)=6.272 E(VDW )=22.544 E(ELEC)=29.284 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13199.365 E(kin)=2214.470 temperature=150.907 | | Etotal =-15413.836 grad(E)=19.823 E(BOND)=1103.464 E(ANGL)=722.377 | | E(DIHE)=2248.870 E(IMPR)=191.209 E(VDW )=1142.818 E(ELEC)=-20863.443 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=29.741 | | 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)=110.980 E(kin)=26.545 temperature=1.809 | | Etotal =91.944 grad(E)=0.294 E(BOND)=23.992 E(ANGL)=26.678 | | E(DIHE)=8.094 E(IMPR)=9.625 E(VDW )=31.135 E(ELEC)=88.515 | | E(HARM)=0.000 E(CDIH)=2.049 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.02186 -0.00632 -0.00533 ang. mom. [amu A/ps] : 4698.18030 -38804.55879 -6871.54779 kin. ener. [Kcal/mol] : 0.16070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13524.266 E(kin)=1888.108 temperature=128.667 | | Etotal =-15412.374 grad(E)=20.017 E(BOND)=1130.294 E(ANGL)=768.828 | | E(DIHE)=2261.273 E(IMPR)=194.770 E(VDW )=1196.293 E(ELEC)=-21007.100 | | E(HARM)=0.000 E(CDIH)=11.046 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 | ------------------------------------------------------------------------------- NBONDS: found 675385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14025.153 E(kin)=1857.006 temperature=126.547 | | Etotal =-15882.160 grad(E)=18.227 E(BOND)=1054.136 E(ANGL)=656.205 | | E(DIHE)=2251.802 E(IMPR)=177.088 E(VDW )=1242.670 E(ELEC)=-21302.803 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=25.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13843.705 E(kin)=1894.491 temperature=129.102 | | Etotal =-15738.195 grad(E)=18.684 E(BOND)=1037.704 E(ANGL)=674.646 | | E(DIHE)=2258.849 E(IMPR)=171.846 E(VDW )=1180.490 E(ELEC)=-21102.851 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=29.191 | | 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)=140.733 E(kin)=34.074 temperature=2.322 | | Etotal =111.224 grad(E)=0.360 E(BOND)=26.231 E(ANGL)=20.026 | | E(DIHE)=4.531 E(IMPR)=6.968 E(VDW )=27.825 E(ELEC)=88.783 | | E(HARM)=0.000 E(CDIH)=1.724 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 675647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14093.227 E(kin)=1827.480 temperature=124.535 | | Etotal =-15920.707 grad(E)=18.029 E(BOND)=1036.177 E(ANGL)=614.836 | | E(DIHE)=2246.734 E(IMPR)=173.202 E(VDW )=1224.383 E(ELEC)=-21260.024 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=34.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14070.349 E(kin)=1841.712 temperature=125.505 | | Etotal =-15912.062 grad(E)=18.153 E(BOND)=1008.327 E(ANGL)=637.380 | | E(DIHE)=2250.451 E(IMPR)=173.675 E(VDW )=1239.268 E(ELEC)=-21260.575 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=27.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.576 E(kin)=12.457 temperature=0.849 | | Etotal =21.718 grad(E)=0.115 E(BOND)=21.803 E(ANGL)=14.121 | | E(DIHE)=2.915 E(IMPR)=7.187 E(VDW )=7.116 E(ELEC)=21.328 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13957.027 E(kin)=1868.101 temperature=127.303 | | Etotal =-15825.128 grad(E)=18.418 E(BOND)=1023.015 E(ANGL)=656.013 | | E(DIHE)=2254.650 E(IMPR)=172.760 E(VDW )=1209.879 E(ELEC)=-21181.713 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=28.321 | | 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)=151.657 E(kin)=36.803 temperature=2.508 | | Etotal =118.231 grad(E)=0.377 E(BOND)=28.239 E(ANGL)=25.444 | | E(DIHE)=5.669 E(IMPR)=7.137 E(VDW )=35.723 E(ELEC)=101.921 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14090.608 E(kin)=1840.099 temperature=125.395 | | Etotal =-15930.707 grad(E)=18.196 E(BOND)=1048.614 E(ANGL)=614.768 | | E(DIHE)=2246.504 E(IMPR)=164.391 E(VDW )=1259.047 E(ELEC)=-21303.695 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=25.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14088.787 E(kin)=1834.614 temperature=125.021 | | Etotal =-15923.402 grad(E)=18.110 E(BOND)=1008.076 E(ANGL)=629.554 | | E(DIHE)=2244.250 E(IMPR)=166.746 E(VDW )=1232.990 E(ELEC)=-21242.442 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=27.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.085 E(kin)=11.221 temperature=0.765 | | Etotal =12.690 grad(E)=0.133 E(BOND)=22.171 E(ANGL)=8.436 | | E(DIHE)=3.132 E(IMPR)=6.290 E(VDW )=16.327 E(ELEC)=31.557 | | E(HARM)=0.000 E(CDIH)=2.496 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)=-14000.947 E(kin)=1856.939 temperature=126.543 | | Etotal =-15857.886 grad(E)=18.316 E(BOND)=1018.036 E(ANGL)=647.194 | | E(DIHE)=2251.184 E(IMPR)=170.756 E(VDW )=1217.583 E(ELEC)=-21201.956 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=28.037 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.592 E(kin)=34.557 temperature=2.355 | | Etotal =107.326 grad(E)=0.349 E(BOND)=27.296 E(ANGL)=24.716 | | E(DIHE)=6.981 E(IMPR)=7.428 E(VDW )=32.532 E(ELEC)=89.871 | | E(HARM)=0.000 E(CDIH)=2.523 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 | ------------------------------------------------------------------------------- NBONDS: found 677149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14112.325 E(kin)=1835.559 temperature=125.086 | | Etotal =-15947.884 grad(E)=18.101 E(BOND)=1037.809 E(ANGL)=632.037 | | E(DIHE)=2262.330 E(IMPR)=174.331 E(VDW )=1367.712 E(ELEC)=-21462.791 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=31.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14105.413 E(kin)=1836.946 temperature=125.180 | | Etotal =-15942.360 grad(E)=18.067 E(BOND)=1015.019 E(ANGL)=630.622 | | E(DIHE)=2246.414 E(IMPR)=171.593 E(VDW )=1298.637 E(ELEC)=-21346.616 | | E(HARM)=0.000 E(CDIH)=11.096 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 50 steps ----------------------- | E(kin)+E(total)=6.165 E(kin)=12.287 temperature=0.837 | | Etotal =12.495 grad(E)=0.145 E(BOND)=20.106 E(ANGL)=14.676 | | E(DIHE)=7.014 E(IMPR)=5.317 E(VDW )=29.720 E(ELEC)=53.982 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14027.064 E(kin)=1851.941 temperature=126.202 | | Etotal =-15879.005 grad(E)=18.254 E(BOND)=1017.281 E(ANGL)=643.051 | | E(DIHE)=2249.991 E(IMPR)=170.965 E(VDW )=1237.846 E(ELEC)=-21238.121 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=28.746 | | 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)=128.303 E(kin)=31.754 temperature=2.164 | | Etotal =100.081 grad(E)=0.329 E(BOND)=25.721 E(ANGL)=23.738 | | E(DIHE)=7.288 E(IMPR)=6.970 E(VDW )=47.396 E(ELEC)=103.488 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00639 -0.00141 -0.01982 ang. mom. [amu A/ps] : 55674.73822 -17518.00425 54170.08205 kin. ener. [Kcal/mol] : 0.12814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14483.890 E(kin)=1440.334 temperature=98.153 | | Etotal =-15924.224 grad(E)=18.229 E(BOND)=1037.809 E(ANGL)=655.697 | | E(DIHE)=2262.330 E(IMPR)=174.331 E(VDW )=1367.712 E(ELEC)=-21462.791 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=31.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14856.151 E(kin)=1488.282 temperature=101.420 | | Etotal =-16344.433 grad(E)=16.440 E(BOND)=965.020 E(ANGL)=542.870 | | E(DIHE)=2257.227 E(IMPR)=155.931 E(VDW )=1315.737 E(ELEC)=-21626.546 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=29.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14710.024 E(kin)=1513.436 temperature=103.134 | | Etotal =-16223.459 grad(E)=16.820 E(BOND)=956.123 E(ANGL)=573.323 | | E(DIHE)=2253.752 E(IMPR)=160.588 E(VDW )=1297.741 E(ELEC)=-21510.755 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=33.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.600 E(kin)=26.038 temperature=1.774 | | Etotal =102.104 grad(E)=0.380 E(BOND)=26.131 E(ANGL)=30.325 | | E(DIHE)=3.177 E(IMPR)=4.963 E(VDW )=27.980 E(ELEC)=55.550 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=2.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14909.594 E(kin)=1474.263 temperature=100.465 | | Etotal =-16383.857 grad(E)=16.314 E(BOND)=985.705 E(ANGL)=544.922 | | E(DIHE)=2240.852 E(IMPR)=149.044 E(VDW )=1335.630 E(ELEC)=-21682.327 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=32.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14888.880 E(kin)=1473.411 temperature=100.407 | | Etotal =-16362.290 grad(E)=16.350 E(BOND)=935.599 E(ANGL)=553.149 | | E(DIHE)=2247.704 E(IMPR)=148.769 E(VDW )=1344.171 E(ELEC)=-21631.876 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=28.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.472 E(kin)=12.854 temperature=0.876 | | Etotal =22.000 grad(E)=0.165 E(BOND)=23.240 E(ANGL)=11.523 | | E(DIHE)=6.392 E(IMPR)=4.090 E(VDW )=7.366 E(ELEC)=28.360 | | E(HARM)=0.000 E(CDIH)=2.188 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 100 steps ----------------------------- | E(kin)+E(total)=-14799.452 E(kin)=1493.423 temperature=101.771 | | Etotal =-16292.875 grad(E)=16.585 E(BOND)=945.861 E(ANGL)=563.236 | | E(DIHE)=2250.728 E(IMPR)=154.679 E(VDW )=1320.956 E(ELEC)=-21571.316 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=31.011 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.890 E(kin)=28.672 temperature=1.954 | | Etotal =101.356 grad(E)=0.376 E(BOND)=26.772 E(ANGL)=25.059 | | E(DIHE)=5.884 E(IMPR)=7.457 E(VDW )=30.943 E(ELEC)=74.918 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14910.435 E(kin)=1484.244 temperature=101.145 | | Etotal =-16394.679 grad(E)=16.180 E(BOND)=934.226 E(ANGL)=568.570 | | E(DIHE)=2248.900 E(IMPR)=150.731 E(VDW )=1304.331 E(ELEC)=-21635.486 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=25.442 | | 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)=-14920.712 E(kin)=1467.783 temperature=100.023 | | Etotal =-16388.496 grad(E)=16.263 E(BOND)=925.729 E(ANGL)=555.243 | | E(DIHE)=2244.097 E(IMPR)=151.953 E(VDW )=1324.897 E(ELEC)=-21626.180 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=25.773 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.237 E(kin)=12.670 temperature=0.863 | | Etotal =13.415 grad(E)=0.179 E(BOND)=19.773 E(ANGL)=10.118 | | E(DIHE)=3.210 E(IMPR)=6.031 E(VDW )=10.869 E(ELEC)=22.959 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=2.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14839.872 E(kin)=1484.877 temperature=101.188 | | Etotal =-16324.748 grad(E)=16.478 E(BOND)=939.150 E(ANGL)=560.572 | | E(DIHE)=2248.518 E(IMPR)=153.770 E(VDW )=1322.269 E(ELEC)=-21589.604 | | E(HARM)=0.000 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=29.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.536 E(kin)=27.343 temperature=1.863 | | Etotal =94.555 grad(E)=0.358 E(BOND)=26.424 E(ANGL)=21.609 | | E(DIHE)=6.024 E(IMPR)=7.130 E(VDW )=26.099 E(ELEC)=67.723 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.058 | | 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 679256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14893.862 E(kin)=1458.898 temperature=99.418 | | Etotal =-16352.761 grad(E)=16.382 E(BOND)=941.460 E(ANGL)=564.584 | | E(DIHE)=2254.085 E(IMPR)=160.065 E(VDW )=1294.311 E(ELEC)=-21606.432 | | E(HARM)=0.000 E(CDIH)=11.585 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14915.835 E(kin)=1464.916 temperature=99.828 | | Etotal =-16380.751 grad(E)=16.261 E(BOND)=926.697 E(ANGL)=558.070 | | E(DIHE)=2251.447 E(IMPR)=149.542 E(VDW )=1286.598 E(ELEC)=-21590.844 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=26.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.174 E(kin)=11.234 temperature=0.766 | | Etotal =17.152 grad(E)=0.114 E(BOND)=19.841 E(ANGL)=11.055 | | E(DIHE)=5.423 E(IMPR)=4.259 E(VDW )=6.864 E(ELEC)=25.896 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14858.863 E(kin)=1479.886 temperature=100.848 | | Etotal =-16338.749 grad(E)=16.423 E(BOND)=936.037 E(ANGL)=559.946 | | E(DIHE)=2249.250 E(IMPR)=152.713 E(VDW )=1313.351 E(ELEC)=-21589.914 | | E(HARM)=0.000 E(CDIH)=11.343 E(NCS )=0.000 E(NOE )=28.524 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.473 E(kin)=25.826 temperature=1.760 | | Etotal =85.831 grad(E)=0.329 E(BOND)=25.518 E(ANGL)=19.543 | | E(DIHE)=6.015 E(IMPR)=6.784 E(VDW )=27.591 E(ELEC)=60.064 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=3.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : -0.00774 0.02063 0.01092 ang. mom. [amu A/ps] : 59530.29139 -28124.65363 -54642.59258 kin. ener. [Kcal/mol] : 0.17789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15254.561 E(kin)=1098.200 temperature=74.838 | | Etotal =-16352.761 grad(E)=16.382 E(BOND)=941.460 E(ANGL)=564.584 | | E(DIHE)=2254.085 E(IMPR)=160.065 E(VDW )=1294.311 E(ELEC)=-21606.432 | | E(HARM)=0.000 E(CDIH)=11.585 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 | ------------------------------------------------------------------------------- NBONDS: found 680078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15670.247 E(kin)=1110.365 temperature=75.667 | | Etotal =-16780.612 grad(E)=14.115 E(BOND)=865.615 E(ANGL)=478.300 | | E(DIHE)=2243.456 E(IMPR)=142.908 E(VDW )=1367.575 E(ELEC)=-21909.908 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=24.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15504.128 E(kin)=1151.047 temperature=78.439 | | Etotal =-16655.175 grad(E)=14.655 E(BOND)=860.926 E(ANGL)=493.797 | | E(DIHE)=2251.437 E(IMPR)=135.422 E(VDW )=1307.454 E(ELEC)=-21741.524 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=26.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.273 E(kin)=25.634 temperature=1.747 | | Etotal =108.486 grad(E)=0.513 E(BOND)=22.286 E(ANGL)=21.668 | | E(DIHE)=3.869 E(IMPR)=5.630 E(VDW )=29.304 E(ELEC)=102.341 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=2.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15719.452 E(kin)=1101.943 temperature=75.093 | | Etotal =-16821.395 grad(E)=13.776 E(BOND)=868.872 E(ANGL)=455.300 | | E(DIHE)=2235.934 E(IMPR)=124.902 E(VDW )=1445.476 E(ELEC)=-21992.473 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=29.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15702.794 E(kin)=1106.149 temperature=75.379 | | Etotal =-16808.943 grad(E)=14.071 E(BOND)=846.880 E(ANGL)=472.991 | | E(DIHE)=2239.134 E(IMPR)=132.195 E(VDW )=1438.434 E(ELEC)=-21975.303 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=25.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.286 E(kin)=13.793 temperature=0.940 | | Etotal =20.164 grad(E)=0.309 E(BOND)=15.570 E(ANGL)=11.000 | | E(DIHE)=2.463 E(IMPR)=5.945 E(VDW )=34.076 E(ELEC)=48.323 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.111 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15603.461 E(kin)=1128.598 temperature=76.909 | | Etotal =-16732.059 grad(E)=14.363 E(BOND)=853.903 E(ANGL)=483.394 | | E(DIHE)=2245.286 E(IMPR)=133.809 E(VDW )=1372.944 E(ELEC)=-21858.413 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=26.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.653 E(kin)=30.457 temperature=2.076 | | Etotal =109.540 grad(E)=0.515 E(BOND)=20.467 E(ANGL)=20.087 | | E(DIHE)=6.954 E(IMPR)=6.010 E(VDW )=72.794 E(ELEC)=141.660 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=2.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15712.860 E(kin)=1114.704 temperature=75.962 | | Etotal =-16827.564 grad(E)=13.919 E(BOND)=867.893 E(ANGL)=459.647 | | E(DIHE)=2250.310 E(IMPR)=131.209 E(VDW )=1404.319 E(ELEC)=-21977.361 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=24.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15721.309 E(kin)=1100.265 temperature=74.979 | | Etotal =-16821.575 grad(E)=13.995 E(BOND)=846.865 E(ANGL)=465.245 | | E(DIHE)=2243.896 E(IMPR)=126.306 E(VDW )=1430.559 E(ELEC)=-21972.324 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=27.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.053 E(kin)=10.182 temperature=0.694 | | Etotal =11.892 grad(E)=0.200 E(BOND)=17.830 E(ANGL)=8.924 | | E(DIHE)=3.909 E(IMPR)=3.219 E(VDW )=9.390 E(ELEC)=20.377 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=1.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15642.744 E(kin)=1119.154 temperature=76.266 | | Etotal =-16761.897 grad(E)=14.240 E(BOND)=851.557 E(ANGL)=477.344 | | E(DIHE)=2244.823 E(IMPR)=131.308 E(VDW )=1392.149 E(ELEC)=-21896.383 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=26.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.504 E(kin)=28.833 temperature=1.965 | | Etotal =99.132 grad(E)=0.469 E(BOND)=19.906 E(ANGL)=19.203 | | E(DIHE)=6.145 E(IMPR)=6.328 E(VDW )=65.572 E(ELEC)=128.063 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=2.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15690.809 E(kin)=1080.247 temperature=73.614 | | Etotal =-16771.056 grad(E)=14.183 E(BOND)=856.730 E(ANGL)=505.055 | | E(DIHE)=2247.130 E(IMPR)=138.691 E(VDW )=1409.990 E(ELEC)=-21961.852 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15713.877 E(kin)=1097.286 temperature=74.775 | | Etotal =-16811.164 grad(E)=14.014 E(BOND)=840.407 E(ANGL)=475.000 | | E(DIHE)=2243.274 E(IMPR)=133.322 E(VDW )=1386.722 E(ELEC)=-21930.223 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=29.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.750 E(kin)=8.401 temperature=0.572 | | Etotal =14.295 grad(E)=0.138 E(BOND)=18.079 E(ANGL)=11.707 | | E(DIHE)=2.979 E(IMPR)=2.492 E(VDW )=12.659 E(ELEC)=19.527 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15660.527 E(kin)=1113.687 temperature=75.893 | | Etotal =-16774.214 grad(E)=14.183 E(BOND)=848.770 E(ANGL)=476.758 | | E(DIHE)=2244.436 E(IMPR)=131.811 E(VDW )=1390.792 E(ELEC)=-21904.843 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=27.310 | | 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)=110.540 E(kin)=27.034 temperature=1.842 | | Etotal =88.750 grad(E)=0.424 E(BOND)=20.055 E(ANGL)=17.659 | | E(DIHE)=5.567 E(IMPR)=5.687 E(VDW )=57.187 E(ELEC)=112.295 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=2.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.01300 0.00794 0.00889 ang. mom. [amu A/ps] : 32231.24173 38189.32877 33263.67614 kin. ener. [Kcal/mol] : 0.09152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16052.039 E(kin)=719.017 temperature=48.998 | | Etotal =-16771.056 grad(E)=14.183 E(BOND)=856.730 E(ANGL)=505.055 | | E(DIHE)=2247.130 E(IMPR)=138.691 E(VDW )=1409.990 E(ELEC)=-21961.852 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16451.267 E(kin)=751.688 temperature=51.224 | | Etotal =-17202.955 grad(E)=11.416 E(BOND)=768.351 E(ANGL)=387.528 | | E(DIHE)=2246.068 E(IMPR)=115.777 E(VDW )=1394.319 E(ELEC)=-22148.337 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=23.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16300.889 E(kin)=782.684 temperature=53.337 | | Etotal =-17083.573 grad(E)=11.945 E(BOND)=767.009 E(ANGL)=416.049 | | E(DIHE)=2242.317 E(IMPR)=119.497 E(VDW )=1371.598 E(ELEC)=-22037.293 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=27.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.819 E(kin)=27.460 temperature=1.871 | | Etotal =101.161 grad(E)=0.575 E(BOND)=21.876 E(ANGL)=24.015 | | E(DIHE)=2.528 E(IMPR)=4.683 E(VDW )=21.826 E(ELEC)=70.869 | | E(HARM)=0.000 E(CDIH)=0.968 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 684175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16502.102 E(kin)=731.709 temperature=49.863 | | Etotal =-17233.811 grad(E)=11.003 E(BOND)=776.015 E(ANGL)=384.977 | | E(DIHE)=2241.521 E(IMPR)=102.525 E(VDW )=1504.776 E(ELEC)=-22280.232 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=26.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16483.521 E(kin)=739.062 temperature=50.364 | | Etotal =-17222.583 grad(E)=11.280 E(BOND)=754.224 E(ANGL)=390.556 | | E(DIHE)=2242.769 E(IMPR)=109.410 E(VDW )=1449.168 E(ELEC)=-22202.656 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=25.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.012 E(kin)=10.933 temperature=0.745 | | Etotal =16.775 grad(E)=0.281 E(BOND)=19.252 E(ANGL)=9.243 | | E(DIHE)=2.658 E(IMPR)=3.481 E(VDW )=31.696 E(ELEC)=48.944 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.830 | | 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)=-16392.205 E(kin)=760.873 temperature=51.850 | | Etotal =-17153.078 grad(E)=11.612 E(BOND)=760.617 E(ANGL)=403.302 | | E(DIHE)=2242.543 E(IMPR)=114.453 E(VDW )=1410.383 E(ELEC)=-22119.974 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=26.588 | | 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)=125.499 E(kin)=30.208 temperature=2.059 | | Etotal =100.441 grad(E)=0.562 E(BOND)=21.575 E(ANGL)=22.216 | | E(DIHE)=2.604 E(IMPR)=6.516 E(VDW )=47.379 E(ELEC)=102.690 | | E(HARM)=0.000 E(CDIH)=1.004 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 | ------------------------------------------------------------------------------- NBONDS: found 684698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16498.006 E(kin)=740.957 temperature=50.493 | | Etotal =-17238.963 grad(E)=11.104 E(BOND)=758.855 E(ANGL)=386.761 | | E(DIHE)=2241.403 E(IMPR)=115.172 E(VDW )=1460.365 E(ELEC)=-22236.448 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=26.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16500.635 E(kin)=733.682 temperature=49.997 | | Etotal =-17234.318 grad(E)=11.229 E(BOND)=752.066 E(ANGL)=392.836 | | E(DIHE)=2241.056 E(IMPR)=113.019 E(VDW )=1495.188 E(ELEC)=-22263.253 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=24.828 | | 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)=3.862 E(kin)=9.408 temperature=0.641 | | Etotal =10.019 grad(E)=0.205 E(BOND)=19.691 E(ANGL)=7.048 | | E(DIHE)=1.812 E(IMPR)=3.902 E(VDW )=22.445 E(ELEC)=27.670 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=1.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16428.349 E(kin)=751.809 temperature=51.233 | | Etotal =-17180.158 grad(E)=11.484 E(BOND)=757.767 E(ANGL)=399.814 | | E(DIHE)=2242.047 E(IMPR)=113.975 E(VDW )=1438.652 E(ELEC)=-22167.734 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=26.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.532 E(kin)=28.322 temperature=1.930 | | Etotal =90.696 grad(E)=0.507 E(BOND)=21.350 E(ANGL)=19.233 | | E(DIHE)=2.471 E(IMPR)=5.817 E(VDW )=57.120 E(ELEC)=108.845 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=2.560 | | 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 685280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16465.414 E(kin)=715.239 temperature=48.741 | | Etotal =-17180.653 grad(E)=11.625 E(BOND)=760.614 E(ANGL)=407.990 | | E(DIHE)=2243.700 E(IMPR)=118.634 E(VDW )=1442.800 E(ELEC)=-22187.016 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=23.375 | | 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)=-16492.428 E(kin)=729.355 temperature=49.702 | | Etotal =-17221.783 grad(E)=11.260 E(BOND)=753.391 E(ANGL)=393.935 | | E(DIHE)=2243.489 E(IMPR)=113.316 E(VDW )=1438.313 E(ELEC)=-22197.842 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.044 E(kin)=6.938 temperature=0.473 | | Etotal =16.220 grad(E)=0.148 E(BOND)=18.995 E(ANGL)=7.175 | | E(DIHE)=1.667 E(IMPR)=3.017 E(VDW )=11.402 E(ELEC)=25.268 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=1.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16444.368 E(kin)=746.196 temperature=50.850 | | Etotal =-17190.564 grad(E)=11.428 E(BOND)=756.673 E(ANGL)=398.344 | | E(DIHE)=2242.408 E(IMPR)=113.810 E(VDW )=1438.567 E(ELEC)=-22175.261 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=25.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.144 E(kin)=26.612 temperature=1.813 | | Etotal =80.993 grad(E)=0.456 E(BOND)=20.872 E(ANGL)=17.228 | | E(DIHE)=2.380 E(IMPR)=5.267 E(VDW )=49.795 E(ELEC)=95.995 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> angle (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 4923 SELRPN: 849 atoms have been selected out of 4923 SELRPN: 849 atoms have been selected out of 4923 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 SELRPN: 4923 atoms have been selected out of 4923 PARRDR> !VAL: stereo CB PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !THR: stereo CB PARRDR> improper (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 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 SELRPN: 5 atoms have been selected out of 4923 PARRDR> !LEU: stereo CG PARRDR> improper (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 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 SELRPN: 7 atoms have been selected out of 4923 PARRDR> !ILE: chirality CB PARRDR> improper (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 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 SELRPN: 6 atoms have been selected out of 4923 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 95 atoms have been selected out of 4923 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 SELRPN: 102 atoms have been selected out of 4923 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4923 atoms have been selected out of 4923 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14769 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00024 0.00760 -0.00073 ang. mom. [amu A/ps] : 26797.90886 -3514.79178 36026.78036 kin. ener. [Kcal/mol] : 0.01716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16806.279 E(kin)=374.374 temperature=25.512 | | Etotal =-17180.653 grad(E)=11.625 E(BOND)=760.614 E(ANGL)=407.990 | | E(DIHE)=2243.700 E(IMPR)=118.634 E(VDW )=1442.800 E(ELEC)=-22187.016 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=23.375 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17227.489 E(kin)=380.753 temperature=25.947 | | Etotal =-17608.243 grad(E)=8.018 E(BOND)=673.160 E(ANGL)=310.295 | | E(DIHE)=2235.706 E(IMPR)=95.748 E(VDW )=1471.638 E(ELEC)=-22430.625 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=26.671 | | 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)=-17077.111 E(kin)=417.998 temperature=28.485 | | Etotal =-17495.110 grad(E)=8.735 E(BOND)=679.020 E(ANGL)=332.324 | | E(DIHE)=2240.496 E(IMPR)=98.025 E(VDW )=1431.223 E(ELEC)=-22309.554 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=24.104 | | 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)=127.388 E(kin)=29.282 temperature=1.995 | | Etotal =103.234 grad(E)=0.763 E(BOND)=16.798 E(ANGL)=21.721 | | E(DIHE)=3.291 E(IMPR)=3.737 E(VDW )=19.865 E(ELEC)=80.584 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=0.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17277.326 E(kin)=367.832 temperature=25.066 | | Etotal =-17645.158 grad(E)=7.585 E(BOND)=677.707 E(ANGL)=303.435 | | E(DIHE)=2229.419 E(IMPR)=90.005 E(VDW )=1556.959 E(ELEC)=-22537.403 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=25.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17256.934 E(kin)=372.488 temperature=25.383 | | Etotal =-17629.421 grad(E)=7.839 E(BOND)=666.295 E(ANGL)=310.938 | | E(DIHE)=2233.405 E(IMPR)=93.908 E(VDW )=1529.263 E(ELEC)=-22497.908 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=25.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.735 E(kin)=7.977 temperature=0.544 | | Etotal =14.455 grad(E)=0.283 E(BOND)=8.359 E(ANGL)=6.654 | | E(DIHE)=1.739 E(IMPR)=2.700 E(VDW )=23.598 E(ELEC)=33.850 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17167.023 E(kin)=395.243 temperature=26.934 | | Etotal =-17562.266 grad(E)=8.287 E(BOND)=672.658 E(ANGL)=321.631 | | E(DIHE)=2236.950 E(IMPR)=95.967 E(VDW )=1480.243 E(ELEC)=-22403.731 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=24.588 | | 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)=127.641 E(kin)=31.278 temperature=2.131 | | Etotal =99.715 grad(E)=0.729 E(BOND)=14.714 E(ANGL)=19.298 | | E(DIHE)=4.415 E(IMPR)=3.855 E(VDW )=53.654 E(ELEC)=112.646 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=1.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17264.450 E(kin)=372.469 temperature=25.382 | | Etotal =-17636.919 grad(E)=7.636 E(BOND)=667.583 E(ANGL)=304.507 | | E(DIHE)=2233.795 E(IMPR)=97.299 E(VDW )=1492.489 E(ELEC)=-22465.188 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=24.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17273.588 E(kin)=365.437 temperature=24.903 | | Etotal =-17639.025 grad(E)=7.761 E(BOND)=662.823 E(ANGL)=309.558 | | E(DIHE)=2232.527 E(IMPR)=92.210 E(VDW )=1531.166 E(ELEC)=-22500.536 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.208 E(kin)=5.761 temperature=0.393 | | Etotal =7.657 grad(E)=0.188 E(BOND)=7.857 E(ANGL)=6.328 | | E(DIHE)=2.422 E(IMPR)=2.888 E(VDW )=23.873 E(ELEC)=29.469 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=0.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17202.544 E(kin)=385.308 temperature=26.257 | | Etotal =-17587.852 grad(E)=8.112 E(BOND)=669.380 E(ANGL)=317.607 | | E(DIHE)=2235.476 E(IMPR)=94.715 E(VDW )=1497.217 E(ELEC)=-22435.999 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=24.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.719 E(kin)=29.338 temperature=1.999 | | Etotal =89.205 grad(E)=0.654 E(BOND)=13.653 E(ANGL)=17.146 | | E(DIHE)=4.393 E(IMPR)=3.978 E(VDW )=51.821 E(ELEC)=104.074 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=1.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17232.994 E(kin)=355.044 temperature=24.195 | | Etotal =-17588.038 grad(E)=8.216 E(BOND)=670.654 E(ANGL)=323.188 | | E(DIHE)=2237.824 E(IMPR)=98.520 E(VDW )=1467.947 E(ELEC)=-22421.231 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=25.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17251.826 E(kin)=362.830 temperature=24.725 | | Etotal =-17614.655 grad(E)=7.885 E(BOND)=661.820 E(ANGL)=311.705 | | E(DIHE)=2236.326 E(IMPR)=94.018 E(VDW )=1474.749 E(ELEC)=-22428.628 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=26.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.117 E(kin)=4.421 temperature=0.301 | | Etotal =12.195 grad(E)=0.156 E(BOND)=8.088 E(ANGL)=5.634 | | E(DIHE)=1.342 E(IMPR)=2.782 E(VDW )=9.548 E(ELEC)=17.288 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.538 | | 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)=-17214.865 E(kin)=379.688 temperature=25.874 | | Etotal =-17594.553 grad(E)=8.055 E(BOND)=667.490 E(ANGL)=316.131 | | E(DIHE)=2235.689 E(IMPR)=94.540 E(VDW )=1491.600 E(ELEC)=-22434.157 | | E(HARM)=0.000 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=25.081 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.587 E(kin)=27.297 temperature=1.860 | | Etotal =78.359 grad(E)=0.580 E(BOND)=12.918 E(ANGL)=15.329 | | E(DIHE)=3.881 E(IMPR)=3.727 E(VDW )=46.168 E(ELEC)=90.600 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.79170 -22.75722 -4.05887 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14769 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.038 grad(E)=8.216 E(BOND)=670.654 E(ANGL)=323.188 | | E(DIHE)=2237.824 E(IMPR)=98.520 E(VDW )=1467.947 E(ELEC)=-22421.231 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=25.715 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.108 grad(E)=7.924 E(BOND)=666.956 E(ANGL)=319.650 | | E(DIHE)=2237.816 E(IMPR)=97.712 E(VDW )=1467.878 E(ELEC)=-22421.155 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17655.507 grad(E)=5.547 E(BOND)=638.427 E(ANGL)=293.905 | | E(DIHE)=2237.808 E(IMPR)=92.606 E(VDW )=1467.352 E(ELEC)=-22420.474 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=25.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.914 grad(E)=4.772 E(BOND)=607.056 E(ANGL)=275.322 | | E(DIHE)=2238.100 E(IMPR)=94.051 E(VDW )=1466.805 E(ELEC)=-22419.123 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=25.591 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.154 grad(E)=7.764 E(BOND)=587.182 E(ANGL)=270.263 | | E(DIHE)=2236.928 E(IMPR)=108.813 E(VDW )=1465.993 E(ELEC)=-22418.660 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=25.532 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17725.925 grad(E)=4.185 E(BOND)=593.035 E(ANGL)=271.527 | | E(DIHE)=2237.366 E(IMPR)=90.182 E(VDW )=1466.275 E(ELEC)=-22418.848 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=25.554 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17751.660 grad(E)=2.484 E(BOND)=581.561 E(ANGL)=265.023 | | E(DIHE)=2236.755 E(IMPR)=85.136 E(VDW )=1465.228 E(ELEC)=-22419.512 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=25.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17758.370 grad(E)=2.928 E(BOND)=578.559 E(ANGL)=262.472 | | E(DIHE)=2236.336 E(IMPR)=85.958 E(VDW )=1464.498 E(ELEC)=-22420.070 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=25.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17766.461 grad(E)=4.361 E(BOND)=575.998 E(ANGL)=258.672 | | E(DIHE)=2236.517 E(IMPR)=88.244 E(VDW )=1463.186 E(ELEC)=-22423.310 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=25.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17769.026 grad(E)=2.763 E(BOND)=576.145 E(ANGL)=259.421 | | E(DIHE)=2236.423 E(IMPR)=83.534 E(VDW )=1463.590 E(ELEC)=-22422.243 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=25.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.762 grad(E)=2.214 E(BOND)=573.603 E(ANGL)=256.457 | | E(DIHE)=2236.492 E(IMPR)=81.532 E(VDW )=1462.328 E(ELEC)=-22425.640 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17781.463 grad(E)=2.773 E(BOND)=573.438 E(ANGL)=255.940 | | E(DIHE)=2236.535 E(IMPR)=82.760 E(VDW )=1461.965 E(ELEC)=-22426.697 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=25.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17796.785 grad(E)=2.095 E(BOND)=572.246 E(ANGL)=253.465 | | E(DIHE)=2235.996 E(IMPR)=79.547 E(VDW )=1460.076 E(ELEC)=-22432.689 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17797.656 grad(E)=2.596 E(BOND)=572.899 E(ANGL)=253.388 | | E(DIHE)=2235.880 E(IMPR)=80.503 E(VDW )=1459.583 E(ELEC)=-22434.492 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=25.797 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.164 grad(E)=3.401 E(BOND)=574.363 E(ANGL)=251.207 | | E(DIHE)=2234.705 E(IMPR)=84.115 E(VDW )=1457.558 E(ELEC)=-22443.592 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=25.921 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17808.328 grad(E)=2.473 E(BOND)=573.328 E(ANGL)=251.324 | | E(DIHE)=2234.984 E(IMPR)=80.894 E(VDW )=1457.998 E(ELEC)=-22441.344 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=25.885 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.185 grad(E)=1.853 E(BOND)=574.263 E(ANGL)=248.545 | | E(DIHE)=2234.680 E(IMPR)=79.485 E(VDW )=1456.390 E(ELEC)=-22449.180 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=25.925 | | 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= 0.0001 ----------------------- | Etotal =-17822.732 grad(E)=2.479 E(BOND)=576.131 E(ANGL)=248.041 | | E(DIHE)=2234.602 E(IMPR)=80.989 E(VDW )=1455.748 E(ELEC)=-22452.980 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=25.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.291 grad(E)=2.480 E(BOND)=577.037 E(ANGL)=246.497 | | E(DIHE)=2234.963 E(IMPR)=81.469 E(VDW )=1453.507 E(ELEC)=-22466.459 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=25.994 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17838.391 grad(E)=2.688 E(BOND)=577.439 E(ANGL)=246.624 | | E(DIHE)=2235.007 E(IMPR)=82.104 E(VDW )=1453.359 E(ELEC)=-22467.627 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=26.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17842.542 grad(E)=4.947 E(BOND)=580.421 E(ANGL)=247.442 | | E(DIHE)=2234.543 E(IMPR)=90.418 E(VDW )=1451.656 E(ELEC)=-22481.322 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=26.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17847.416 grad(E)=2.615 E(BOND)=577.994 E(ANGL)=246.487 | | E(DIHE)=2234.716 E(IMPR)=82.259 E(VDW )=1452.218 E(ELEC)=-22475.537 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=26.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17857.750 grad(E)=1.553 E(BOND)=578.639 E(ANGL)=245.631 | | E(DIHE)=2233.996 E(IMPR)=80.274 E(VDW )=1451.330 E(ELEC)=-22481.866 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17858.226 grad(E)=1.838 E(BOND)=579.508 E(ANGL)=245.754 | | E(DIHE)=2233.815 E(IMPR)=80.863 E(VDW )=1451.167 E(ELEC)=-22483.540 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=26.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.879 grad(E)=1.904 E(BOND)=579.186 E(ANGL)=244.540 | | E(DIHE)=2233.656 E(IMPR)=79.876 E(VDW )=1450.419 E(ELEC)=-22486.041 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=25.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17863.899 grad(E)=2.019 E(BOND)=579.236 E(ANGL)=244.505 | | E(DIHE)=2233.648 E(IMPR)=80.026 E(VDW )=1450.379 E(ELEC)=-22486.196 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=25.945 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17869.697 grad(E)=1.846 E(BOND)=578.754 E(ANGL)=243.620 | | E(DIHE)=2233.509 E(IMPR)=78.862 E(VDW )=1449.544 E(ELEC)=-22488.611 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=25.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17869.700 grad(E)=1.887 E(BOND)=578.768 E(ANGL)=243.615 | | E(DIHE)=2233.506 E(IMPR)=78.920 E(VDW )=1449.528 E(ELEC)=-22488.666 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=25.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17876.989 grad(E)=1.336 E(BOND)=577.372 E(ANGL)=243.210 | | E(DIHE)=2233.195 E(IMPR)=78.055 E(VDW )=1448.884 E(ELEC)=-22491.833 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=25.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17878.727 grad(E)=1.866 E(BOND)=577.380 E(ANGL)=243.710 | | E(DIHE)=2232.987 E(IMPR)=79.189 E(VDW )=1448.525 E(ELEC)=-22494.290 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=25.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17884.439 grad(E)=2.493 E(BOND)=576.813 E(ANGL)=244.918 | | E(DIHE)=2232.965 E(IMPR)=80.751 E(VDW )=1448.216 E(ELEC)=-22501.653 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17885.252 grad(E)=1.777 E(BOND)=576.404 E(ANGL)=244.314 | | E(DIHE)=2232.957 E(IMPR)=78.979 E(VDW )=1448.232 E(ELEC)=-22499.740 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=25.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17889.835 grad(E)=1.746 E(BOND)=576.207 E(ANGL)=244.294 | | E(DIHE)=2232.944 E(IMPR)=78.574 E(VDW )=1448.446 E(ELEC)=-22504.211 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=25.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17890.080 grad(E)=1.388 E(BOND)=575.966 E(ANGL)=244.149 | | E(DIHE)=2232.940 E(IMPR)=78.027 E(VDW )=1448.383 E(ELEC)=-22503.393 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=25.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.161 grad(E)=1.052 E(BOND)=574.890 E(ANGL)=243.296 | | E(DIHE)=2232.957 E(IMPR)=77.297 E(VDW )=1448.770 E(ELEC)=-22505.228 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=25.381 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17894.877 grad(E)=1.476 E(BOND)=574.676 E(ANGL)=243.093 | | E(DIHE)=2232.982 E(IMPR)=77.825 E(VDW )=1449.057 E(ELEC)=-22506.377 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=25.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17899.416 grad(E)=2.018 E(BOND)=573.760 E(ANGL)=242.407 | | E(DIHE)=2233.192 E(IMPR)=78.671 E(VDW )=1450.216 E(ELEC)=-22511.381 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=25.574 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17899.429 grad(E)=1.914 E(BOND)=573.758 E(ANGL)=242.407 | | E(DIHE)=2233.180 E(IMPR)=78.479 E(VDW )=1450.151 E(ELEC)=-22511.128 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=25.566 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17904.550 grad(E)=1.324 E(BOND)=574.164 E(ANGL)=242.293 | | E(DIHE)=2233.370 E(IMPR)=77.577 E(VDW )=1451.714 E(ELEC)=-22517.526 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=25.760 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17904.631 grad(E)=1.488 E(BOND)=574.374 E(ANGL)=242.374 | | E(DIHE)=2233.400 E(IMPR)=77.818 E(VDW )=1451.956 E(ELEC)=-22518.432 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=25.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17909.059 grad(E)=1.168 E(BOND)=574.872 E(ANGL)=241.976 | | E(DIHE)=2233.371 E(IMPR)=77.259 E(VDW )=1453.451 E(ELEC)=-22524.274 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=25.945 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17909.947 grad(E)=1.686 E(BOND)=575.791 E(ANGL)=242.065 | | E(DIHE)=2233.383 E(IMPR)=77.963 E(VDW )=1454.556 E(ELEC)=-22528.292 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=26.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17912.516 grad(E)=2.568 E(BOND)=577.915 E(ANGL)=241.653 | | E(DIHE)=2233.079 E(IMPR)=79.694 E(VDW )=1457.448 E(ELEC)=-22537.278 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=26.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17913.452 grad(E)=1.594 E(BOND)=576.890 E(ANGL)=241.604 | | E(DIHE)=2233.177 E(IMPR)=77.848 E(VDW )=1456.421 E(ELEC)=-22534.229 | | E(HARM)=0.000 E(CDIH)=8.609 E(NCS )=0.000 E(NOE )=26.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.392 grad(E)=1.085 E(BOND)=577.201 E(ANGL)=240.595 | | E(DIHE)=2232.820 E(IMPR)=77.598 E(VDW )=1458.135 E(ELEC)=-22538.470 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=26.352 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17917.668 grad(E)=1.352 E(BOND)=577.558 E(ANGL)=240.414 | | E(DIHE)=2232.715 E(IMPR)=78.109 E(VDW )=1458.757 E(ELEC)=-22539.920 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=26.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17921.458 grad(E)=1.085 E(BOND)=577.447 E(ANGL)=239.496 | | E(DIHE)=2232.519 E(IMPR)=77.500 E(VDW )=1460.446 E(ELEC)=-22543.610 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=26.484 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17921.713 grad(E)=1.375 E(BOND)=577.701 E(ANGL)=239.365 | | E(DIHE)=2232.461 E(IMPR)=77.792 E(VDW )=1461.041 E(ELEC)=-22544.838 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=26.515 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17923.295 grad(E)=2.147 E(BOND)=578.841 E(ANGL)=239.335 | | E(DIHE)=2232.146 E(IMPR)=78.736 E(VDW )=1463.411 E(ELEC)=-22550.909 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=26.619 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17924.227 grad(E)=1.230 E(BOND)=578.161 E(ANGL)=239.156 | | E(DIHE)=2232.256 E(IMPR)=77.340 E(VDW )=1462.484 E(ELEC)=-22548.619 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=26.578 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.094 grad(E)=0.893 E(BOND)=578.257 E(ANGL)=239.190 | | E(DIHE)=2231.956 E(IMPR)=76.765 E(VDW )=1463.674 E(ELEC)=-22552.116 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=26.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17927.705 grad(E)=1.259 E(BOND)=578.751 E(ANGL)=239.501 | | E(DIHE)=2231.758 E(IMPR)=77.015 E(VDW )=1464.574 E(ELEC)=-22554.632 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=26.628 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17930.574 grad(E)=1.645 E(BOND)=578.238 E(ANGL)=239.700 | | E(DIHE)=2231.771 E(IMPR)=77.441 E(VDW )=1466.420 E(ELEC)=-22559.093 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=26.600 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17930.664 grad(E)=1.388 E(BOND)=578.217 E(ANGL)=239.603 | | E(DIHE)=2231.765 E(IMPR)=77.047 E(VDW )=1466.132 E(ELEC)=-22558.432 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=26.603 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.891 grad(E)=1.001 E(BOND)=576.998 E(ANGL)=239.193 | | E(DIHE)=2231.800 E(IMPR)=76.673 E(VDW )=1467.548 E(ELEC)=-22560.704 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17933.917 grad(E)=1.091 E(BOND)=576.957 E(ANGL)=239.205 | | E(DIHE)=2231.806 E(IMPR)=76.782 E(VDW )=1467.696 E(ELEC)=-22560.926 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=26.525 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.125 grad(E)=1.120 E(BOND)=575.734 E(ANGL)=238.357 | | E(DIHE)=2231.769 E(IMPR)=76.727 E(VDW )=1468.635 E(ELEC)=-22562.053 | | E(HARM)=0.000 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=26.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17936.146 grad(E)=1.236 E(BOND)=575.655 E(ANGL)=238.297 | | E(DIHE)=2231.767 E(IMPR)=76.846 E(VDW )=1468.741 E(ELEC)=-22562.173 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=26.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.753 grad(E)=1.333 E(BOND)=575.321 E(ANGL)=238.044 | | E(DIHE)=2231.653 E(IMPR)=76.773 E(VDW )=1469.758 E(ELEC)=-22564.244 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=26.365 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.889 grad(E)=1.008 E(BOND)=575.300 E(ANGL)=238.034 | | E(DIHE)=2231.676 E(IMPR)=76.476 E(VDW )=1469.527 E(ELEC)=-22563.793 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=26.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.634 grad(E)=0.700 E(BOND)=575.385 E(ANGL)=238.217 | | E(DIHE)=2231.590 E(IMPR)=76.028 E(VDW )=1470.099 E(ELEC)=-22565.747 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=26.323 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17940.206 grad(E)=0.975 E(BOND)=575.783 E(ANGL)=238.593 | | E(DIHE)=2231.520 E(IMPR)=76.172 E(VDW )=1470.693 E(ELEC)=-22567.674 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=26.266 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17942.700 grad(E)=0.978 E(BOND)=576.578 E(ANGL)=238.729 | | E(DIHE)=2231.406 E(IMPR)=76.126 E(VDW )=1471.758 E(ELEC)=-22571.638 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=26.094 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17942.761 grad(E)=1.143 E(BOND)=576.834 E(ANGL)=238.828 | | E(DIHE)=2231.389 E(IMPR)=76.309 E(VDW )=1471.966 E(ELEC)=-22572.365 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=26.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17944.230 grad(E)=1.668 E(BOND)=577.786 E(ANGL)=238.316 | | E(DIHE)=2231.156 E(IMPR)=77.285 E(VDW )=1473.255 E(ELEC)=-22576.162 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=25.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17944.554 grad(E)=1.120 E(BOND)=577.389 E(ANGL)=238.382 | | E(DIHE)=2231.222 E(IMPR)=76.459 E(VDW )=1472.854 E(ELEC)=-22575.032 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=25.889 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.683 grad(E)=0.762 E(BOND)=577.736 E(ANGL)=237.728 | | E(DIHE)=2230.982 E(IMPR)=76.194 E(VDW )=1473.793 E(ELEC)=-22577.249 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=25.698 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17946.811 grad(E)=0.936 E(BOND)=578.004 E(ANGL)=237.630 | | E(DIHE)=2230.910 E(IMPR)=76.355 E(VDW )=1474.103 E(ELEC)=-22577.941 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=25.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.317 grad(E)=1.116 E(BOND)=578.523 E(ANGL)=237.578 | | E(DIHE)=2230.661 E(IMPR)=76.719 E(VDW )=1475.190 E(ELEC)=-22580.701 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=25.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17948.320 grad(E)=1.069 E(BOND)=578.489 E(ANGL)=237.573 | | E(DIHE)=2230.671 E(IMPR)=76.661 E(VDW )=1475.143 E(ELEC)=-22580.587 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=25.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.067 grad(E)=0.827 E(BOND)=578.998 E(ANGL)=237.820 | | E(DIHE)=2230.621 E(IMPR)=76.359 E(VDW )=1476.398 E(ELEC)=-22583.640 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=25.292 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17950.112 grad(E)=0.962 E(BOND)=579.162 E(ANGL)=237.908 | | E(DIHE)=2230.614 E(IMPR)=76.460 E(VDW )=1476.641 E(ELEC)=-22584.212 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=25.260 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.620 grad(E)=0.985 E(BOND)=579.254 E(ANGL)=238.130 | | E(DIHE)=2230.725 E(IMPR)=75.989 E(VDW )=1477.981 E(ELEC)=-22587.057 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=25.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17951.623 grad(E)=1.029 E(BOND)=579.270 E(ANGL)=238.148 | | E(DIHE)=2230.731 E(IMPR)=76.012 E(VDW )=1478.045 E(ELEC)=-22587.189 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.269 grad(E)=0.770 E(BOND)=578.934 E(ANGL)=238.207 | | E(DIHE)=2230.717 E(IMPR)=75.461 E(VDW )=1479.592 E(ELEC)=-22589.622 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17953.282 grad(E)=0.840 E(BOND)=578.936 E(ANGL)=238.236 | | E(DIHE)=2230.717 E(IMPR)=75.490 E(VDW )=1479.748 E(ELEC)=-22589.861 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=24.926 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.813 grad(E)=0.605 E(BOND)=578.130 E(ANGL)=237.959 | | E(DIHE)=2230.533 E(IMPR)=75.497 E(VDW )=1480.971 E(ELEC)=-22591.014 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17955.085 grad(E)=0.833 E(BOND)=577.816 E(ANGL)=237.916 | | E(DIHE)=2230.426 E(IMPR)=75.821 E(VDW )=1481.771 E(ELEC)=-22591.742 | | E(HARM)=0.000 E(CDIH)=8.100 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17956.564 grad(E)=1.073 E(BOND)=577.203 E(ANGL)=237.414 | | E(DIHE)=2230.408 E(IMPR)=76.316 E(VDW )=1483.875 E(ELEC)=-22594.649 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=24.765 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17956.604 grad(E)=0.917 E(BOND)=577.226 E(ANGL)=237.440 | | E(DIHE)=2230.407 E(IMPR)=76.121 E(VDW )=1483.575 E(ELEC)=-22594.245 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=24.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.609 grad(E)=1.129 E(BOND)=577.331 E(ANGL)=237.017 | | E(DIHE)=2230.466 E(IMPR)=76.571 E(VDW )=1485.577 E(ELEC)=-22597.689 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=24.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17957.739 grad(E)=0.810 E(BOND)=577.232 E(ANGL)=237.072 | | E(DIHE)=2230.449 E(IMPR)=76.214 E(VDW )=1485.062 E(ELEC)=-22596.819 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=24.776 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.964 grad(E)=0.554 E(BOND)=577.429 E(ANGL)=236.888 | | E(DIHE)=2230.461 E(IMPR)=76.153 E(VDW )=1486.241 E(ELEC)=-22599.201 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=24.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.199 grad(E)=0.745 E(BOND)=577.739 E(ANGL)=236.872 | | E(DIHE)=2230.476 E(IMPR)=76.383 E(VDW )=1487.048 E(ELEC)=-22600.797 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=24.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17960.322 grad(E)=1.009 E(BOND)=577.663 E(ANGL)=236.628 | | E(DIHE)=2230.456 E(IMPR)=76.648 E(VDW )=1488.754 E(ELEC)=-22603.385 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=24.908 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17960.333 grad(E)=0.916 E(BOND)=577.646 E(ANGL)=236.635 | | E(DIHE)=2230.457 E(IMPR)=76.557 E(VDW )=1488.600 E(ELEC)=-22603.155 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=24.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17961.480 grad(E)=0.804 E(BOND)=577.492 E(ANGL)=236.273 | | E(DIHE)=2230.544 E(IMPR)=76.273 E(VDW )=1490.221 E(ELEC)=-22605.287 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=24.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17961.480 grad(E)=0.813 E(BOND)=577.493 E(ANGL)=236.271 | | E(DIHE)=2230.545 E(IMPR)=76.278 E(VDW )=1490.240 E(ELEC)=-22605.312 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=24.984 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17962.635 grad(E)=0.683 E(BOND)=577.539 E(ANGL)=235.876 | | E(DIHE)=2230.624 E(IMPR)=75.878 E(VDW )=1491.626 E(ELEC)=-22607.491 | | E(HARM)=0.000 E(CDIH)=8.262 E(NCS )=0.000 E(NOE )=25.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17962.733 grad(E)=0.893 E(BOND)=577.634 E(ANGL)=235.774 | | E(DIHE)=2230.658 E(IMPR)=75.923 E(VDW )=1492.174 E(ELEC)=-22608.336 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=25.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17963.864 grad(E)=0.826 E(BOND)=578.563 E(ANGL)=235.853 | | E(DIHE)=2230.511 E(IMPR)=75.864 E(VDW )=1494.158 E(ELEC)=-22612.393 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=25.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17963.875 grad(E)=0.748 E(BOND)=578.459 E(ANGL)=235.831 | | E(DIHE)=2230.524 E(IMPR)=75.799 E(VDW )=1493.978 E(ELEC)=-22612.033 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=25.162 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17964.961 grad(E)=0.566 E(BOND)=579.220 E(ANGL)=236.186 | | E(DIHE)=2230.378 E(IMPR)=75.827 E(VDW )=1495.286 E(ELEC)=-22615.125 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=25.215 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17965.118 grad(E)=0.775 E(BOND)=579.762 E(ANGL)=236.464 | | E(DIHE)=2230.306 E(IMPR)=76.040 E(VDW )=1496.018 E(ELEC)=-22616.825 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=25.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17965.905 grad(E)=1.127 E(BOND)=580.371 E(ANGL)=236.514 | | E(DIHE)=2230.389 E(IMPR)=76.131 E(VDW )=1498.215 E(ELEC)=-22620.774 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=25.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17966.027 grad(E)=0.798 E(BOND)=580.148 E(ANGL)=236.463 | | E(DIHE)=2230.365 E(IMPR)=75.881 E(VDW )=1497.618 E(ELEC)=-22619.715 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=25.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17967.133 grad(E)=0.588 E(BOND)=579.823 E(ANGL)=235.972 | | E(DIHE)=2230.490 E(IMPR)=75.481 E(VDW )=1499.352 E(ELEC)=-22621.828 | | E(HARM)=0.000 E(CDIH)=8.278 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17967.187 grad(E)=0.717 E(BOND)=579.799 E(ANGL)=235.880 | | E(DIHE)=2230.528 E(IMPR)=75.493 E(VDW )=1499.836 E(ELEC)=-22622.408 | | E(HARM)=0.000 E(CDIH)=8.382 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17968.427 grad(E)=0.565 E(BOND)=579.230 E(ANGL)=235.746 | | E(DIHE)=2230.540 E(IMPR)=75.395 E(VDW )=1501.704 E(ELEC)=-22624.466 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17968.573 grad(E)=0.761 E(BOND)=579.092 E(ANGL)=235.767 | | E(DIHE)=2230.555 E(IMPR)=75.546 E(VDW )=1502.613 E(ELEC)=-22625.447 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=25.258 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17969.016 grad(E)=1.495 E(BOND)=579.208 E(ANGL)=236.636 | | E(DIHE)=2230.381 E(IMPR)=76.417 E(VDW )=1505.470 E(ELEC)=-22629.924 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=25.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17969.398 grad(E)=0.834 E(BOND)=579.074 E(ANGL)=236.217 | | E(DIHE)=2230.449 E(IMPR)=75.679 E(VDW )=1504.303 E(ELEC)=-22628.115 | | E(HARM)=0.000 E(CDIH)=7.790 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17970.387 grad(E)=0.542 E(BOND)=579.240 E(ANGL)=236.733 | | E(DIHE)=2230.338 E(IMPR)=75.469 E(VDW )=1506.102 E(ELEC)=-22631.187 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=25.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17970.427 grad(E)=0.644 E(BOND)=579.332 E(ANGL)=236.897 | | E(DIHE)=2230.312 E(IMPR)=75.525 E(VDW )=1506.554 E(ELEC)=-22631.949 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=25.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17971.253 grad(E)=0.521 E(BOND)=579.124 E(ANGL)=236.781 | | E(DIHE)=2230.238 E(IMPR)=75.335 E(VDW )=1507.924 E(ELEC)=-22633.785 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=25.057 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17971.365 grad(E)=0.722 E(BOND)=579.101 E(ANGL)=236.772 | | E(DIHE)=2230.200 E(IMPR)=75.398 E(VDW )=1508.659 E(ELEC)=-22634.758 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=25.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17972.163 grad(E)=0.742 E(BOND)=578.743 E(ANGL)=236.692 | | E(DIHE)=2229.998 E(IMPR)=75.484 E(VDW )=1510.772 E(ELEC)=-22637.025 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=24.926 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17972.182 grad(E)=0.639 E(BOND)=578.764 E(ANGL)=236.685 | | E(DIHE)=2230.024 E(IMPR)=75.398 E(VDW )=1510.495 E(ELEC)=-22636.731 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17973.062 grad(E)=0.494 E(BOND)=578.606 E(ANGL)=236.791 | | E(DIHE)=2229.833 E(IMPR)=75.429 E(VDW )=1511.860 E(ELEC)=-22638.364 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=24.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17973.203 grad(E)=0.687 E(BOND)=578.627 E(ANGL)=236.930 | | E(DIHE)=2229.725 E(IMPR)=75.599 E(VDW )=1512.677 E(ELEC)=-22639.326 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=24.840 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17973.900 grad(E)=1.009 E(BOND)=579.283 E(ANGL)=236.956 | | E(DIHE)=2229.537 E(IMPR)=75.688 E(VDW )=1514.829 E(ELEC)=-22642.942 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17973.978 grad(E)=0.748 E(BOND)=579.079 E(ANGL)=236.919 | | E(DIHE)=2229.581 E(IMPR)=75.508 E(VDW )=1514.305 E(ELEC)=-22642.071 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=24.785 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17974.867 grad(E)=0.568 E(BOND)=579.874 E(ANGL)=236.938 | | E(DIHE)=2229.593 E(IMPR)=75.067 E(VDW )=1515.856 E(ELEC)=-22645.284 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=24.742 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17974.886 grad(E)=0.652 E(BOND)=580.042 E(ANGL)=236.963 | | E(DIHE)=2229.596 E(IMPR)=75.059 E(VDW )=1516.126 E(ELEC)=-22645.834 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17975.788 grad(E)=0.542 E(BOND)=580.576 E(ANGL)=237.082 | | E(DIHE)=2229.489 E(IMPR)=75.137 E(VDW )=1517.436 E(ELEC)=-22648.342 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=24.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17975.881 grad(E)=0.726 E(BOND)=580.898 E(ANGL)=237.190 | | E(DIHE)=2229.444 E(IMPR)=75.313 E(VDW )=1518.023 E(ELEC)=-22649.448 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=24.671 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17976.268 grad(E)=1.179 E(BOND)=581.349 E(ANGL)=236.986 | | E(DIHE)=2229.269 E(IMPR)=75.973 E(VDW )=1519.988 E(ELEC)=-22652.103 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=24.585 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17976.499 grad(E)=0.679 E(BOND)=581.123 E(ANGL)=237.021 | | E(DIHE)=2229.334 E(IMPR)=75.456 E(VDW )=1519.237 E(ELEC)=-22651.098 | | E(HARM)=0.000 E(CDIH)=7.810 E(NCS )=0.000 E(NOE )=24.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17977.268 grad(E)=0.454 E(BOND)=581.063 E(ANGL)=236.576 | | E(DIHE)=2229.312 E(IMPR)=75.261 E(VDW )=1520.282 E(ELEC)=-22652.200 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=24.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17977.430 grad(E)=0.609 E(BOND)=581.140 E(ANGL)=236.334 | | E(DIHE)=2229.298 E(IMPR)=75.292 E(VDW )=1521.039 E(ELEC)=-22652.984 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=24.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17978.200 grad(E)=0.703 E(BOND)=581.204 E(ANGL)=236.306 | | E(DIHE)=2229.304 E(IMPR)=75.064 E(VDW )=1522.415 E(ELEC)=-22655.120 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.201 grad(E)=0.724 E(BOND)=581.211 E(ANGL)=236.308 | | E(DIHE)=2229.305 E(IMPR)=75.070 E(VDW )=1522.457 E(ELEC)=-22655.184 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=24.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17978.956 grad(E)=0.646 E(BOND)=581.337 E(ANGL)=236.815 | | E(DIHE)=2229.209 E(IMPR)=74.956 E(VDW )=1523.942 E(ELEC)=-22657.745 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=24.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17978.957 grad(E)=0.633 E(BOND)=581.331 E(ANGL)=236.802 | | E(DIHE)=2229.211 E(IMPR)=74.949 E(VDW )=1523.912 E(ELEC)=-22657.695 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=24.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17979.720 grad(E)=0.457 E(BOND)=581.236 E(ANGL)=237.135 | | E(DIHE)=2229.062 E(IMPR)=74.999 E(VDW )=1525.045 E(ELEC)=-22659.461 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=24.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17979.806 grad(E)=0.601 E(BOND)=581.261 E(ANGL)=237.333 | | E(DIHE)=2228.995 E(IMPR)=75.159 E(VDW )=1525.578 E(ELEC)=-22660.279 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=24.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17980.622 grad(E)=0.573 E(BOND)=580.700 E(ANGL)=236.833 | | E(DIHE)=2229.016 E(IMPR)=75.069 E(VDW )=1527.099 E(ELEC)=-22661.688 | | E(HARM)=0.000 E(CDIH)=7.884 E(NCS )=0.000 E(NOE )=24.465 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17980.626 grad(E)=0.613 E(BOND)=580.675 E(ANGL)=236.807 | | E(DIHE)=2229.018 E(IMPR)=75.089 E(VDW )=1527.211 E(ELEC)=-22661.790 | | E(HARM)=0.000 E(CDIH)=7.900 E(NCS )=0.000 E(NOE )=24.465 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17981.165 grad(E)=0.810 E(BOND)=580.137 E(ANGL)=236.158 | | E(DIHE)=2229.113 E(IMPR)=75.188 E(VDW )=1528.829 E(ELEC)=-22663.211 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=24.477 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17981.237 grad(E)=0.582 E(BOND)=580.236 E(ANGL)=236.300 | | E(DIHE)=2229.087 E(IMPR)=75.024 E(VDW )=1528.412 E(ELEC)=-22662.850 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=24.473 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17981.971 grad(E)=0.437 E(BOND)=580.116 E(ANGL)=236.173 | | E(DIHE)=2229.010 E(IMPR)=75.126 E(VDW )=1529.532 E(ELEC)=-22664.370 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=24.505 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17982.065 grad(E)=0.588 E(BOND)=580.147 E(ANGL)=236.168 | | E(DIHE)=2228.973 E(IMPR)=75.287 E(VDW )=1530.105 E(ELEC)=-22665.136 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=24.521 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17982.308 grad(E)=1.213 E(BOND)=580.655 E(ANGL)=236.485 | | E(DIHE)=2228.873 E(IMPR)=75.639 E(VDW )=1531.867 E(ELEC)=-22668.254 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=24.609 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17982.550 grad(E)=0.668 E(BOND)=580.397 E(ANGL)=236.322 | | E(DIHE)=2228.913 E(IMPR)=75.239 E(VDW )=1531.133 E(ELEC)=-22666.966 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=24.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-17983.212 grad(E)=0.413 E(BOND)=580.747 E(ANGL)=236.489 | | E(DIHE)=2228.887 E(IMPR)=74.819 E(VDW )=1532.171 E(ELEC)=-22668.873 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=24.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17983.315 grad(E)=0.526 E(BOND)=581.039 E(ANGL)=236.639 | | E(DIHE)=2228.874 E(IMPR)=74.696 E(VDW )=1532.776 E(ELEC)=-22669.969 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=24.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17983.943 grad(E)=0.478 E(BOND)=581.055 E(ANGL)=236.595 | | E(DIHE)=2228.826 E(IMPR)=74.447 E(VDW )=1533.702 E(ELEC)=-22671.219 | | E(HARM)=0.000 E(CDIH)=7.930 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17984.017 grad(E)=0.660 E(BOND)=581.119 E(ANGL)=236.611 | | E(DIHE)=2228.806 E(IMPR)=74.450 E(VDW )=1534.150 E(ELEC)=-22671.814 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=24.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17984.527 grad(E)=0.756 E(BOND)=581.240 E(ANGL)=236.567 | | E(DIHE)=2228.727 E(IMPR)=74.366 E(VDW )=1535.514 E(ELEC)=-22673.543 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=24.801 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17984.568 grad(E)=0.577 E(BOND)=581.187 E(ANGL)=236.558 | | E(DIHE)=2228.743 E(IMPR)=74.285 E(VDW )=1535.219 E(ELEC)=-22673.173 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=24.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.147 grad(E)=0.388 E(BOND)=581.319 E(ANGL)=236.464 | | E(DIHE)=2228.669 E(IMPR)=74.250 E(VDW )=1536.054 E(ELEC)=-22674.512 | | E(HARM)=0.000 E(CDIH)=7.804 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17985.239 grad(E)=0.515 E(BOND)=581.460 E(ANGL)=236.447 | | E(DIHE)=2228.628 E(IMPR)=74.364 E(VDW )=1536.553 E(ELEC)=-22675.301 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=24.818 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17985.852 grad(E)=0.494 E(BOND)=581.938 E(ANGL)=236.438 | | E(DIHE)=2228.681 E(IMPR)=74.299 E(VDW )=1537.589 E(ELEC)=-22677.533 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=24.823 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17985.866 grad(E)=0.573 E(BOND)=582.047 E(ANGL)=236.454 | | E(DIHE)=2228.691 E(IMPR)=74.333 E(VDW )=1537.772 E(ELEC)=-22677.920 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=24.825 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17986.283 grad(E)=0.779 E(BOND)=582.438 E(ANGL)=236.559 | | E(DIHE)=2228.665 E(IMPR)=74.442 E(VDW )=1538.935 E(ELEC)=-22680.064 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=24.822 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17986.335 grad(E)=0.566 E(BOND)=582.313 E(ANGL)=236.516 | | E(DIHE)=2228.671 E(IMPR)=74.306 E(VDW )=1538.641 E(ELEC)=-22679.528 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=24.823 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17986.889 grad(E)=0.469 E(BOND)=582.184 E(ANGL)=236.519 | | E(DIHE)=2228.602 E(IMPR)=74.272 E(VDW )=1539.386 E(ELEC)=-22680.489 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=24.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17986.916 grad(E)=0.576 E(BOND)=582.182 E(ANGL)=236.540 | | E(DIHE)=2228.585 E(IMPR)=74.327 E(VDW )=1539.590 E(ELEC)=-22680.747 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=24.813 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17987.326 grad(E)=0.709 E(BOND)=581.855 E(ANGL)=236.399 | | E(DIHE)=2228.626 E(IMPR)=74.285 E(VDW )=1540.478 E(ELEC)=-22681.605 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=24.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17987.365 grad(E)=0.532 E(BOND)=581.908 E(ANGL)=236.417 | | E(DIHE)=2228.616 E(IMPR)=74.202 E(VDW )=1540.274 E(ELEC)=-22681.411 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=24.798 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17987.902 grad(E)=0.364 E(BOND)=581.710 E(ANGL)=236.222 | | E(DIHE)=2228.626 E(IMPR)=74.093 E(VDW )=1540.806 E(ELEC)=-22682.114 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=24.780 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17988.007 grad(E)=0.493 E(BOND)=581.655 E(ANGL)=236.143 | | E(DIHE)=2228.635 E(IMPR)=74.131 E(VDW )=1541.172 E(ELEC)=-22682.587 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=24.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17988.479 grad(E)=0.649 E(BOND)=581.891 E(ANGL)=236.195 | | E(DIHE)=2228.531 E(IMPR)=74.481 E(VDW )=1542.078 E(ELEC)=-22684.353 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=24.743 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17988.490 grad(E)=0.562 E(BOND)=581.845 E(ANGL)=236.179 | | E(DIHE)=2228.544 E(IMPR)=74.393 E(VDW )=1541.961 E(ELEC)=-22684.128 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=24.746 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17988.937 grad(E)=0.514 E(BOND)=582.164 E(ANGL)=236.332 | | E(DIHE)=2228.475 E(IMPR)=74.601 E(VDW )=1542.748 E(ELEC)=-22685.795 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=24.730 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17988.939 grad(E)=0.478 E(BOND)=582.135 E(ANGL)=236.317 | | E(DIHE)=2228.480 E(IMPR)=74.568 E(VDW )=1542.694 E(ELEC)=-22685.682 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=24.731 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17989.396 grad(E)=0.338 E(BOND)=582.052 E(ANGL)=236.211 | | E(DIHE)=2228.500 E(IMPR)=74.460 E(VDW )=1543.223 E(ELEC)=-22686.450 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17989.483 grad(E)=0.465 E(BOND)=582.057 E(ANGL)=236.181 | | E(DIHE)=2228.515 E(IMPR)=74.497 E(VDW )=1543.580 E(ELEC)=-22686.959 | | E(HARM)=0.000 E(CDIH)=7.926 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17989.939 grad(E)=0.602 E(BOND)=581.906 E(ANGL)=235.779 | | E(DIHE)=2228.494 E(IMPR)=74.555 E(VDW )=1544.467 E(ELEC)=-22687.871 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=24.704 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17989.945 grad(E)=0.541 E(BOND)=581.909 E(ANGL)=235.810 | | E(DIHE)=2228.495 E(IMPR)=74.521 E(VDW )=1544.379 E(ELEC)=-22687.782 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17990.284 grad(E)=0.628 E(BOND)=582.065 E(ANGL)=235.745 | | E(DIHE)=2228.479 E(IMPR)=74.586 E(VDW )=1545.176 E(ELEC)=-22688.984 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=24.684 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17990.310 grad(E)=0.482 E(BOND)=582.015 E(ANGL)=235.747 | | E(DIHE)=2228.482 E(IMPR)=74.506 E(VDW )=1545.007 E(ELEC)=-22688.732 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=24.689 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17990.714 grad(E)=0.347 E(BOND)=582.261 E(ANGL)=235.890 | | E(DIHE)=2228.478 E(IMPR)=74.431 E(VDW )=1545.535 E(ELEC)=-22689.887 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=24.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17990.786 grad(E)=0.479 E(BOND)=582.466 E(ANGL)=236.013 | | E(DIHE)=2228.477 E(IMPR)=74.479 E(VDW )=1545.876 E(ELEC)=-22690.624 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=24.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17991.081 grad(E)=0.719 E(BOND)=582.871 E(ANGL)=236.034 | | E(DIHE)=2228.547 E(IMPR)=74.599 E(VDW )=1546.740 E(ELEC)=-22692.520 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=24.633 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17991.128 grad(E)=0.509 E(BOND)=582.741 E(ANGL)=236.014 | | E(DIHE)=2228.527 E(IMPR)=74.479 E(VDW )=1546.505 E(ELEC)=-22692.009 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=24.641 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17991.569 grad(E)=0.365 E(BOND)=582.818 E(ANGL)=235.818 | | E(DIHE)=2228.583 E(IMPR)=74.468 E(VDW )=1547.106 E(ELEC)=-22693.128 | | E(HARM)=0.000 E(CDIH)=8.152 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17991.610 grad(E)=0.470 E(BOND)=582.888 E(ANGL)=235.762 | | E(DIHE)=2228.607 E(IMPR)=74.534 E(VDW )=1547.356 E(ELEC)=-22693.587 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=24.603 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17992.000 grad(E)=0.524 E(BOND)=582.658 E(ANGL)=235.534 | | E(DIHE)=2228.557 E(IMPR)=74.822 E(VDW )=1548.040 E(ELEC)=-22694.340 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=24.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17992.001 grad(E)=0.495 E(BOND)=582.666 E(ANGL)=235.543 | | E(DIHE)=2228.559 E(IMPR)=74.793 E(VDW )=1548.003 E(ELEC)=-22694.300 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=24.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17992.405 grad(E)=0.386 E(BOND)=582.457 E(ANGL)=235.463 | | E(DIHE)=2228.605 E(IMPR)=74.782 E(VDW )=1548.616 E(ELEC)=-22694.892 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=24.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17992.405 grad(E)=0.399 E(BOND)=582.453 E(ANGL)=235.463 | | E(DIHE)=2228.607 E(IMPR)=74.789 E(VDW )=1548.637 E(ELEC)=-22694.913 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=24.506 | | 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 =-17992.778 grad(E)=0.286 E(BOND)=582.472 E(ANGL)=235.433 | | E(DIHE)=2228.630 E(IMPR)=74.698 E(VDW )=1549.055 E(ELEC)=-22695.700 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=24.483 | | 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= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17992.858 grad(E)=0.400 E(BOND)=582.550 E(ANGL)=235.452 | | E(DIHE)=2228.650 E(IMPR)=74.703 E(VDW )=1549.362 E(ELEC)=-22696.267 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=24.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-17993.254 grad(E)=0.512 E(BOND)=582.582 E(ANGL)=235.588 | | E(DIHE)=2228.568 E(IMPR)=74.891 E(VDW )=1550.071 E(ELEC)=-22697.528 | | E(HARM)=0.000 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17993.260 grad(E)=0.455 E(BOND)=582.566 E(ANGL)=235.565 | | E(DIHE)=2228.577 E(IMPR)=74.845 E(VDW )=1549.993 E(ELEC)=-22697.391 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=24.445 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17993.498 grad(E)=0.667 E(BOND)=582.361 E(ANGL)=235.517 | | E(DIHE)=2228.534 E(IMPR)=75.119 E(VDW )=1550.562 E(ELEC)=-22698.040 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=24.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17993.546 grad(E)=0.454 E(BOND)=582.400 E(ANGL)=235.517 | | E(DIHE)=2228.546 E(IMPR)=74.959 E(VDW )=1550.395 E(ELEC)=-22697.851 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17993.887 grad(E)=0.345 E(BOND)=582.141 E(ANGL)=235.235 | | E(DIHE)=2228.567 E(IMPR)=74.973 E(VDW )=1550.757 E(ELEC)=-22698.051 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=24.410 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17993.901 grad(E)=0.415 E(BOND)=582.095 E(ANGL)=235.176 | | E(DIHE)=2228.573 E(IMPR)=75.014 E(VDW )=1550.848 E(ELEC)=-22698.100 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=24.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17994.192 grad(E)=0.468 E(BOND)=582.073 E(ANGL)=234.879 | | E(DIHE)=2228.571 E(IMPR)=75.042 E(VDW )=1551.198 E(ELEC)=-22698.564 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=24.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17994.192 grad(E)=0.461 E(BOND)=582.073 E(ANGL)=234.883 | | E(DIHE)=2228.571 E(IMPR)=75.038 E(VDW )=1551.193 E(ELEC)=-22698.557 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=24.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17994.530 grad(E)=0.348 E(BOND)=582.330 E(ANGL)=234.827 | | E(DIHE)=2228.538 E(IMPR)=75.014 E(VDW )=1551.556 E(ELEC)=-22699.450 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=24.392 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17994.539 grad(E)=0.406 E(BOND)=582.393 E(ANGL)=234.826 | | E(DIHE)=2228.533 E(IMPR)=75.040 E(VDW )=1551.627 E(ELEC)=-22699.622 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=24.391 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17994.837 grad(E)=0.416 E(BOND)=582.771 E(ANGL)=235.038 | | E(DIHE)=2228.495 E(IMPR)=75.040 E(VDW )=1551.982 E(ELEC)=-22700.696 | | E(HARM)=0.000 E(CDIH)=8.155 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17994.841 grad(E)=0.466 E(BOND)=582.827 E(ANGL)=235.069 | | E(DIHE)=2228.490 E(IMPR)=75.061 E(VDW )=1552.028 E(ELEC)=-22700.833 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=24.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17995.171 grad(E)=0.332 E(BOND)=583.168 E(ANGL)=235.244 | | E(DIHE)=2228.474 E(IMPR)=74.899 E(VDW )=1552.417 E(ELEC)=-22701.797 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=24.355 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17995.173 grad(E)=0.363 E(BOND)=583.210 E(ANGL)=235.267 | | E(DIHE)=2228.473 E(IMPR)=74.900 E(VDW )=1552.456 E(ELEC)=-22701.895 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=24.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17995.466 grad(E)=0.268 E(BOND)=583.080 E(ANGL)=235.071 | | E(DIHE)=2228.526 E(IMPR)=74.750 E(VDW )=1552.687 E(ELEC)=-22702.110 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=24.347 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17995.541 grad(E)=0.387 E(BOND)=583.027 E(ANGL)=234.944 | | E(DIHE)=2228.573 E(IMPR)=74.688 E(VDW )=1552.882 E(ELEC)=-22702.287 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=24.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17995.764 grad(E)=0.646 E(BOND)=582.887 E(ANGL)=235.119 | | E(DIHE)=2228.552 E(IMPR)=74.838 E(VDW )=1553.227 E(ELEC)=-22702.873 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=24.366 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17995.805 grad(E)=0.450 E(BOND)=582.906 E(ANGL)=235.055 | | E(DIHE)=2228.557 E(IMPR)=74.730 E(VDW )=1553.127 E(ELEC)=-22702.707 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=24.359 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17996.086 grad(E)=0.367 E(BOND)=582.893 E(ANGL)=235.275 | | E(DIHE)=2228.512 E(IMPR)=74.820 E(VDW )=1553.392 E(ELEC)=-22703.372 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=24.384 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17996.087 grad(E)=0.392 E(BOND)=582.896 E(ANGL)=235.294 | | E(DIHE)=2228.509 E(IMPR)=74.838 E(VDW )=1553.412 E(ELEC)=-22703.420 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=24.386 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17996.371 grad(E)=0.295 E(BOND)=583.019 E(ANGL)=235.345 | | E(DIHE)=2228.534 E(IMPR)=74.822 E(VDW )=1553.593 E(ELEC)=-22704.141 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=24.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17996.407 grad(E)=0.397 E(BOND)=583.111 E(ANGL)=235.389 | | E(DIHE)=2228.548 E(IMPR)=74.867 E(VDW )=1553.686 E(ELEC)=-22704.505 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=24.411 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17996.567 grad(E)=0.618 E(BOND)=583.172 E(ANGL)=235.296 | | E(DIHE)=2228.623 E(IMPR)=74.903 E(VDW )=1553.943 E(ELEC)=-22705.135 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17996.620 grad(E)=0.391 E(BOND)=583.134 E(ANGL)=235.315 | | E(DIHE)=2228.598 E(IMPR)=74.819 E(VDW )=1553.856 E(ELEC)=-22704.926 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=24.423 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17996.894 grad(E)=0.264 E(BOND)=582.904 E(ANGL)=235.171 | | E(DIHE)=2228.575 E(IMPR)=74.810 E(VDW )=1554.041 E(ELEC)=-22704.945 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=24.436 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17996.922 grad(E)=0.340 E(BOND)=582.829 E(ANGL)=235.124 | | E(DIHE)=2228.566 E(IMPR)=74.849 E(VDW )=1554.125 E(ELEC)=-22704.952 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=24.443 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.752 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.302 E(NOE)= 4.574 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.078 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.752 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.302 E(NOE)= 4.574 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($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 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.017 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.754 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 79 ========== set-i-atoms 65 VAL HA set-j-atoms 68 GLU HN R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.179 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.725 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.816 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.186 E(NOE)= 1.726 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.078 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.706 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.070 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.385 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.155 E(NOE)= 1.200 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.752 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.302 E(NOE)= 4.574 ========== spectrum 1 restraint 860 ========== set-i-atoms 7 VAL HN set-j-atoms 88 ARG HD1 88 ARG HD2 R= 6.495 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.542 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 912 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.818 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.178 E(NOE)= 1.581 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 14 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 14 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.198394E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 57.647 Energy= 0.023 C= 1.000 Equil= 28.000 Delta= -8.647 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.971 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.970684 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.274 1.329 -0.055 0.747 250.000 ( 76 C | 77 N ) 1.279 1.329 -0.050 0.634 250.000 ( 89 C | 90 N ) 1.275 1.329 -0.054 0.718 250.000 ( 95 CA | 95 CB ) 1.605 1.540 0.065 1.069 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188642E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 CB | 4 OG1 | 4 HG1 ) 103.127 109.500 -6.373 0.619 50.000 ( 19 N | 19 CA | 19 HA ) 102.817 108.051 -5.234 0.417 50.000 ( 19 CB | 19 OG | 19 HG ) 103.748 109.497 -5.749 0.503 50.000 ( 22 N | 22 CA | 22 C ) 105.855 111.140 -5.285 2.127 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 112.550 120.002 -7.452 0.846 50.000 ( 50 HN | 50 N | 50 CA ) 113.601 119.237 -5.636 0.484 50.000 ( 56 N | 56 CA | 56 C ) 105.236 111.140 -5.903 2.654 250.000 ( 63 N | 63 CA | 63 C ) 104.600 111.140 -6.539 3.257 250.000 ( 68 N | 68 CA | 68 HA ) 100.548 108.051 -7.503 0.857 50.000 ( 68 CB | 68 CA | 68 C ) 115.594 110.109 5.485 2.291 250.000 ( 76 N | 76 CA | 76 HA ) 99.120 108.051 -8.931 1.215 50.000 ( 76 N | 76 CA | 76 CB ) 115.754 110.476 5.277 2.121 250.000 ( 76 N | 76 CA | 76 C ) 119.280 111.140 8.140 5.046 250.000 ( 76 HA | 76 CA | 76 C ) 98.932 108.991 -10.059 1.541 50.000 ( 75 C | 76 N | 76 HN ) 112.252 119.249 -6.997 0.746 50.000 ( 77 C | 78 N | 78 HN ) 113.667 119.249 -5.582 0.475 50.000 ( 88 N | 88 CA | 88 C ) 105.973 111.140 -5.166 2.033 250.000 ( 95 CB | 95 CA | 95 C ) 114.759 109.075 5.683 2.460 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.101 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10072 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.001 180.000 -5.999 1.096 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 171.723 180.000 8.277 2.087 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.406 180.000 8.594 2.250 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.709 180.000 -5.291 0.853 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.993 180.000 -6.007 1.099 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.713 180.000 -6.287 1.204 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.405 180.000 6.595 1.325 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -171.263 180.000 -8.737 2.325 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 173.997 180.000 6.003 1.098 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.235 180.000 5.765 1.012 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.054 180.000 -7.946 1.923 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.490 180.000 -6.510 1.291 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.723 180.000 7.277 1.613 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.603 180.000 -7.397 1.667 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.900 180.000 -10.100 3.107 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.541 180.000 -5.459 0.908 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.040 180.000 5.960 1.082 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.738 180.000 -5.262 0.843 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 171.611 180.000 8.389 2.144 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.992 180.000 6.008 1.099 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.803 180.000 -5.197 0.823 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.243 180.000 5.757 1.010 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 173.932 180.000 6.068 1.122 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.619 180.000 5.381 0.882 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.016 180.000 5.984 1.091 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.451 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45062 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4923 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4923 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 175679 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3449.026 grad(E)=2.690 E(BOND)=52.351 E(ANGL)=192.753 | | E(DIHE)=445.713 E(IMPR)=74.849 E(VDW )=-473.274 E(ELEC)=-3773.955 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=24.443 | | 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 | ------------------------------------------------------------------------------- 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 4923 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_5.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= 4923 current= 0 HEAP: maximum use= 2514315 current use= 822672 X-PLOR: total CPU time= 2870.3999 s X-PLOR: entry time at 00:04:48 27-Dec-04 X-PLOR: exit time at 00:52:38 27-Dec-04