XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 01:13:40 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/at3g51030/9valid/c79a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c79/analyzed_input/analyzed_5.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1392.46 COOR>REMARK E-NOE_restraints: 37.1424 COOR>REMARK E-CDIH_restraints: 1.71614 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.259531E-02 COOR>REMARK RMS-CDIH_restraints: 0.39021 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 1 23 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:25:10 created by user: COOR>ATOM 1 HA MET 1 2.656 -0.907 -1.296 1.00 0.00 COOR>ATOM 2 CB MET 1 1.100 0.037 -2.426 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:02:09 $ 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 70.552000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.942000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.891000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.066000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.446000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.604000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2038(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2686(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2055(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2179(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2827(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2293(MAXA= 36000) NBOND= 2207(MAXB= 36000) NTHETA= 3719(MAXT= 36000) NGRP= 239(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2560(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3208(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2734(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3382(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2788(MAXA= 36000) NBOND= 2537(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3436(MAXA= 36000) NBOND= 2969(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 4151(MAXT= 36000) NGRP= 671(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3061(MAXA= 36000) NBOND= 2719(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 495(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3709(MAXA= 36000) NBOND= 3151(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 711(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4027(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 4297(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3574(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4222(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4327(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 4397(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4327(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 4397(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3727(MAXA= 36000) NBOND= 3163(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4446(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3850(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4454(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4502(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3471(MAXB= 36000) NTHETA= 4351(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4837(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 4567(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4216(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4864(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 4576(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4222(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4870(MAXA= 36000) NBOND= 3925(MAXB= 36000) NTHETA= 4578(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4390(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4418(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5038(MAXA= 36000) NBOND= 4037(MAXB= 36000) NTHETA= 4634(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4429(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 4645(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4489(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4489(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4777(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4547(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5425(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 4763(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4999(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4621(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5647(MAXA= 36000) NBOND= 4443(MAXB= 36000) NTHETA= 4837(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5137(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5785(MAXA= 36000) NBOND= 4535(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4537(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4537(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5140(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4537(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4689(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4579(MAXB= 36000) NTHETA= 4905(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5539(MAXA= 36000) NBOND= 4371(MAXB= 36000) NTHETA= 4801(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6187(MAXA= 36000) NBOND= 4803(MAXB= 36000) NTHETA= 5017(MAXT= 36000) NGRP= 1537(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5626(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 4830(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6274(MAXA= 36000) NBOND= 4861(MAXB= 36000) NTHETA= 5046(MAXT= 36000) NGRP= 1566(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5626(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 4830(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6274(MAXA= 36000) NBOND= 4861(MAXB= 36000) NTHETA= 5046(MAXT= 36000) NGRP= 1566(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5740(MAXA= 36000) NBOND= 4505(MAXB= 36000) NTHETA= 4868(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6388(MAXA= 36000) NBOND= 4937(MAXB= 36000) NTHETA= 5084(MAXT= 36000) NGRP= 1604(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6523(MAXA= 36000) NBOND= 5027(MAXB= 36000) NTHETA= 5129(MAXT= 36000) NGRP= 1649(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1658(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5902(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1442(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5902 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 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 5902 SELRPN: 1 atoms have been selected out of 5902 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 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5902 SELRPN: 3 atoms have been selected out of 5902 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 6 atoms have been selected out of 5902 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 2 atoms have been selected out of 5902 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5902 SELRPN: 1 atoms have been selected out of 5902 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5902 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5902 force-constant= 1 -22 26 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3942 atoms have been selected out of 5902 SELRPN: 3942 atoms have been selected out of 5902 SELRPN: 3942 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5902 SELRPN: 1960 atoms have been selected out of 5902 SELRPN: 1960 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5902 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11826 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 560401 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11269.977 grad(E)=13.990 E(BOND)=155.886 E(ANGL)=86.378 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1122.790 E(ELEC)=-13596.048 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11359.710 grad(E)=12.901 E(BOND)=160.102 E(ANGL)=92.347 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1113.831 E(ELEC)=-13687.006 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11514.578 grad(E)=12.361 E(BOND)=257.792 E(ANGL)=228.389 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1080.564 E(ELEC)=-14042.339 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11700.182 grad(E)=11.358 E(BOND)=396.733 E(ANGL)=143.861 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1055.909 E(ELEC)=-14257.701 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11777.771 grad(E)=11.682 E(BOND)=648.879 E(ANGL)=94.890 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1029.733 E(ELEC)=-14512.290 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12041.294 grad(E)=11.329 E(BOND)=694.435 E(ANGL)=98.022 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1030.456 E(ELEC)=-14825.224 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12216.515 grad(E)=12.979 E(BOND)=1049.071 E(ANGL)=122.303 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1049.285 E(ELEC)=-15398.191 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12628.558 grad(E)=15.627 E(BOND)=903.053 E(ANGL)=207.762 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1105.164 E(ELEC)=-15805.554 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12631.275 grad(E)=15.005 E(BOND)=901.877 E(ANGL)=183.159 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1098.425 E(ELEC)=-15775.752 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13091.827 grad(E)=13.224 E(BOND)=849.735 E(ANGL)=162.684 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1148.426 E(ELEC)=-16213.689 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13091.918 grad(E)=13.287 E(BOND)=851.180 E(ANGL)=166.006 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1149.619 E(ELEC)=-16219.739 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13264.987 grad(E)=12.323 E(BOND)=548.841 E(ANGL)=149.821 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1139.028 E(ELEC)=-16063.694 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13280.837 grad(E)=11.368 E(BOND)=597.934 E(ANGL)=118.441 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1140.829 E(ELEC)=-16099.058 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13359.543 grad(E)=10.910 E(BOND)=498.586 E(ANGL)=99.607 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1138.216 E(ELEC)=-16056.968 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13382.055 grad(E)=11.254 E(BOND)=434.515 E(ANGL)=105.415 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1136.439 E(ELEC)=-16019.441 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13442.793 grad(E)=11.673 E(BOND)=358.687 E(ANGL)=200.156 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1117.616 E(ELEC)=-16080.269 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13449.221 grad(E)=11.167 E(BOND)=372.640 E(ANGL)=161.381 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1121.657 E(ELEC)=-16065.916 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13544.967 grad(E)=11.040 E(BOND)=333.294 E(ANGL)=157.320 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1111.570 E(ELEC)=-16108.167 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | 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 560518 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-13653.759 grad(E)=12.007 E(BOND)=349.179 E(ANGL)=159.157 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1097.330 E(ELEC)=-16220.441 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13883.429 grad(E)=12.402 E(BOND)=497.446 E(ANGL)=138.423 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1062.713 E(ELEC)=-16543.028 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13886.714 grad(E)=12.760 E(BOND)=529.934 E(ANGL)=148.907 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1060.400 E(ELEC)=-16586.971 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14008.282 grad(E)=12.061 E(BOND)=852.001 E(ANGL)=134.566 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1021.223 E(ELEC)=-16977.089 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14044.712 grad(E)=11.024 E(BOND)=712.076 E(ANGL)=102.046 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1031.024 E(ELEC)=-16850.875 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14097.700 grad(E)=10.812 E(BOND)=640.350 E(ANGL)=100.872 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1027.876 E(ELEC)=-16827.815 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-14132.634 grad(E)=11.192 E(BOND)=561.661 E(ANGL)=110.665 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1023.316 E(ELEC)=-16789.293 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14187.314 grad(E)=12.022 E(BOND)=486.006 E(ANGL)=165.107 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1031.937 E(ELEC)=-16831.382 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-14197.758 grad(E)=11.270 E(BOND)=501.306 E(ANGL)=130.629 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1028.802 E(ELEC)=-16819.512 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14278.734 grad(E)=11.368 E(BOND)=475.696 E(ANGL)=147.243 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1049.179 E(ELEC)=-16911.869 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-14286.887 grad(E)=11.747 E(BOND)=481.064 E(ANGL)=164.022 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1061.580 E(ELEC)=-16954.570 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14359.516 grad(E)=11.142 E(BOND)=450.673 E(ANGL)=118.089 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1077.479 E(ELEC)=-16966.773 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14361.097 grad(E)=10.956 E(BOND)=452.723 E(ANGL)=115.134 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1075.235 E(ELEC)=-16965.207 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14408.177 grad(E)=10.816 E(BOND)=454.589 E(ANGL)=108.821 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1077.617 E(ELEC)=-17010.221 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-14487.239 grad(E)=11.490 E(BOND)=522.710 E(ANGL)=121.985 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1090.991 E(ELEC)=-17183.942 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | 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 561033 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-14511.088 grad(E)=13.632 E(BOND)=728.136 E(ANGL)=236.837 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1115.274 E(ELEC)=-17552.351 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14560.390 grad(E)=11.576 E(BOND)=621.805 E(ANGL)=146.290 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1102.663 E(ELEC)=-17392.165 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-14667.276 grad(E)=11.200 E(BOND)=581.780 E(ANGL)=131.698 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1118.374 E(ELEC)=-17460.145 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-14707.301 grad(E)=12.085 E(BOND)=567.213 E(ANGL)=156.483 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1138.540 E(ELEC)=-17530.555 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14782.407 grad(E)=12.795 E(BOND)=637.015 E(ANGL)=198.406 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1213.977 E(ELEC)=-17792.821 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-14817.532 grad(E)=11.580 E(BOND)=590.026 E(ANGL)=152.131 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1185.791 E(ELEC)=-17706.496 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-14883.039 grad(E)=10.941 E(BOND)=520.958 E(ANGL)=115.411 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1196.597 E(ELEC)=-17677.023 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | 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 | ------------------------------------------------------------------------------- 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 5902 X-PLOR> vector do (refx=x) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17706 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 561214 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 =-14883.039 grad(E)=10.941 E(BOND)=520.958 E(ANGL)=115.411 | | E(DIHE)=898.010 E(IMPR)=24.149 E(VDW )=1196.597 E(ELEC)=-17677.023 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=37.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14893.850 grad(E)=10.680 E(BOND)=513.507 E(ANGL)=114.641 | | E(DIHE)=897.937 E(IMPR)=24.050 E(VDW )=1194.987 E(ELEC)=-17677.704 | | E(HARM)=0.001 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=37.051 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14979.390 grad(E)=8.414 E(BOND)=456.380 E(ANGL)=109.137 | | E(DIHE)=897.289 E(IMPR)=23.190 E(VDW )=1180.745 E(ELEC)=-17683.837 | | E(HARM)=0.051 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=36.245 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15112.352 grad(E)=5.035 E(BOND)=398.208 E(ANGL)=110.297 | | E(DIHE)=895.007 E(IMPR)=20.581 E(VDW )=1133.651 E(ELEC)=-17705.560 | | E(HARM)=0.900 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=33.573 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15195.459 grad(E)=3.928 E(BOND)=376.197 E(ANGL)=108.867 | | E(DIHE)=893.059 E(IMPR)=17.766 E(VDW )=1093.551 E(ELEC)=-17717.271 | | E(HARM)=1.389 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=29.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-15283.539 grad(E)=5.806 E(BOND)=403.347 E(ANGL)=120.972 | | E(DIHE)=888.254 E(IMPR)=14.400 E(VDW )=1006.383 E(ELEC)=-17746.119 | | E(HARM)=4.145 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=22.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15455.913 grad(E)=5.224 E(BOND)=363.133 E(ANGL)=142.320 | | E(DIHE)=881.548 E(IMPR)=20.217 E(VDW )=898.702 E(ELEC)=-17793.200 | | E(HARM)=12.632 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=11.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15455.975 grad(E)=5.333 E(BOND)=364.453 E(ANGL)=143.349 | | E(DIHE)=881.424 E(IMPR)=20.376 E(VDW )=896.950 E(ELEC)=-17794.097 | | E(HARM)=12.861 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=11.705 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15576.070 grad(E)=5.427 E(BOND)=359.790 E(ANGL)=189.333 | | E(DIHE)=873.821 E(IMPR)=28.807 E(VDW )=821.656 E(ELEC)=-17892.094 | | E(HARM)=27.335 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=6.907 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15578.474 grad(E)=4.749 E(BOND)=348.820 E(ANGL)=180.649 | | E(DIHE)=874.710 E(IMPR)=27.485 E(VDW )=829.575 E(ELEC)=-17880.098 | | E(HARM)=25.169 E(CDIH)=7.889 E(NCS )=0.000 E(NOE )=7.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15676.471 grad(E)=4.109 E(BOND)=342.085 E(ANGL)=201.550 | | E(DIHE)=870.034 E(IMPR)=35.072 E(VDW )=794.478 E(ELEC)=-17969.894 | | E(HARM)=37.497 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=6.365 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15677.220 grad(E)=4.398 E(BOND)=347.679 E(ANGL)=204.697 | | E(DIHE)=869.612 E(IMPR)=35.900 E(VDW )=791.539 E(ELEC)=-17978.433 | | E(HARM)=38.862 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15747.942 grad(E)=4.485 E(BOND)=377.755 E(ANGL)=198.563 | | E(DIHE)=867.336 E(IMPR)=40.685 E(VDW )=772.068 E(ELEC)=-18064.729 | | E(HARM)=50.054 E(CDIH)=3.521 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15748.221 grad(E)=4.271 E(BOND)=372.719 E(ANGL)=198.101 | | E(DIHE)=867.466 E(IMPR)=40.365 E(VDW )=773.112 E(ELEC)=-18059.636 | | E(HARM)=49.316 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=6.763 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-15821.101 grad(E)=3.857 E(BOND)=403.259 E(ANGL)=194.053 | | E(DIHE)=864.928 E(IMPR)=44.703 E(VDW )=750.825 E(ELEC)=-18147.853 | | E(HARM)=59.757 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=7.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15821.151 grad(E)=3.959 E(BOND)=405.519 E(ANGL)=194.292 | | E(DIHE)=864.862 E(IMPR)=44.833 E(VDW )=750.268 E(ELEC)=-18150.222 | | E(HARM)=60.066 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15895.070 grad(E)=3.030 E(BOND)=419.534 E(ANGL)=190.642 | | E(DIHE)=862.640 E(IMPR)=50.008 E(VDW )=731.667 E(ELEC)=-18234.271 | | E(HARM)=75.179 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15897.727 grad(E)=3.591 E(BOND)=432.117 E(ANGL)=192.912 | | E(DIHE)=862.186 E(IMPR)=51.385 E(VDW )=728.003 E(ELEC)=-18253.446 | | E(HARM)=79.097 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=8.019 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-15973.311 grad(E)=3.083 E(BOND)=394.951 E(ANGL)=190.968 | | E(DIHE)=860.838 E(IMPR)=55.549 E(VDW )=718.010 E(ELEC)=-18300.148 | | E(HARM)=95.574 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=8.599 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15976.313 grad(E)=3.738 E(BOND)=396.337 E(ANGL)=193.771 | | E(DIHE)=860.561 E(IMPR)=56.729 E(VDW )=716.090 E(ELEC)=-18311.472 | | E(HARM)=100.047 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=8.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16034.649 grad(E)=4.196 E(BOND)=375.158 E(ANGL)=222.033 | | E(DIHE)=857.955 E(IMPR)=61.854 E(VDW )=704.864 E(ELEC)=-18400.147 | | E(HARM)=130.013 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=10.042 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16038.902 grad(E)=3.232 E(BOND)=367.857 E(ANGL)=213.148 | | E(DIHE)=858.455 E(IMPR)=60.628 E(VDW )=706.589 E(ELEC)=-18381.839 | | E(HARM)=123.281 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=9.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16086.022 grad(E)=3.113 E(BOND)=350.271 E(ANGL)=222.007 | | E(DIHE)=857.102 E(IMPR)=63.793 E(VDW )=701.078 E(ELEC)=-18437.074 | | E(HARM)=144.439 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16086.028 grad(E)=3.149 E(BOND)=350.487 E(ANGL)=222.193 | | E(DIHE)=857.086 E(IMPR)=63.835 E(VDW )=701.029 E(ELEC)=-18437.734 | | E(HARM)=144.709 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16145.889 grad(E)=2.530 E(BOND)=333.898 E(ANGL)=216.663 | | E(DIHE)=856.079 E(IMPR)=63.190 E(VDW )=698.429 E(ELEC)=-18488.773 | | E(HARM)=162.171 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-16152.916 grad(E)=3.458 E(BOND)=340.600 E(ANGL)=218.523 | | E(DIHE)=855.621 E(IMPR)=63.165 E(VDW )=697.902 E(ELEC)=-18513.239 | | E(HARM)=171.355 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=10.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16212.389 grad(E)=3.746 E(BOND)=370.112 E(ANGL)=235.020 | | E(DIHE)=854.112 E(IMPR)=63.081 E(VDW )=698.371 E(ELEC)=-18651.441 | | E(HARM)=205.474 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=10.594 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16213.265 grad(E)=3.330 E(BOND)=361.944 E(ANGL)=231.752 | | E(DIHE)=854.261 E(IMPR)=62.975 E(VDW )=698.073 E(ELEC)=-18636.580 | | E(HARM)=201.523 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=10.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16260.681 grad(E)=3.239 E(BOND)=391.315 E(ANGL)=239.359 | | E(DIHE)=852.094 E(IMPR)=63.938 E(VDW )=701.129 E(ELEC)=-18756.577 | | E(HARM)=234.876 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=11.245 | | 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= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16261.477 grad(E)=2.874 E(BOND)=383.484 E(ANGL)=237.403 | | E(DIHE)=852.332 E(IMPR)=63.763 E(VDW )=700.594 E(ELEC)=-18742.888 | | E(HARM)=230.846 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=11.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16298.160 grad(E)=2.553 E(BOND)=394.224 E(ANGL)=236.546 | | E(DIHE)=850.742 E(IMPR)=63.759 E(VDW )=705.568 E(ELEC)=-18813.000 | | E(HARM)=251.753 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=11.370 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16298.167 grad(E)=2.588 E(BOND)=394.788 E(ANGL)=236.598 | | E(DIHE)=850.720 E(IMPR)=63.762 E(VDW )=705.649 E(ELEC)=-18814.002 | | E(HARM)=252.065 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=11.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16331.799 grad(E)=2.410 E(BOND)=402.572 E(ANGL)=234.929 | | E(DIHE)=849.366 E(IMPR)=64.009 E(VDW )=711.076 E(ELEC)=-18875.417 | | E(HARM)=269.078 E(CDIH)=1.164 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16332.406 grad(E)=2.741 E(BOND)=407.215 E(ANGL)=235.449 | | E(DIHE)=849.163 E(IMPR)=64.075 E(VDW )=712.000 E(ELEC)=-18884.877 | | E(HARM)=271.818 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=11.442 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16376.240 grad(E)=2.319 E(BOND)=397.829 E(ANGL)=233.343 | | E(DIHE)=846.914 E(IMPR)=63.305 E(VDW )=713.523 E(ELEC)=-18936.980 | | E(HARM)=291.947 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=11.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16380.054 grad(E)=3.021 E(BOND)=402.946 E(ANGL)=235.780 | | E(DIHE)=846.053 E(IMPR)=63.136 E(VDW )=714.518 E(ELEC)=-18957.670 | | E(HARM)=300.479 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=11.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16423.361 grad(E)=2.955 E(BOND)=385.443 E(ANGL)=244.230 | | E(DIHE)=843.145 E(IMPR)=63.149 E(VDW )=717.568 E(ELEC)=-19024.634 | | E(HARM)=332.817 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=12.400 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16423.728 grad(E)=2.706 E(BOND)=383.992 E(ANGL)=242.805 | | E(DIHE)=843.382 E(IMPR)=63.117 E(VDW )=717.201 E(ELEC)=-19018.973 | | E(HARM)=329.929 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=12.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16456.461 grad(E)=2.613 E(BOND)=381.870 E(ANGL)=252.552 | | E(DIHE)=841.646 E(IMPR)=63.273 E(VDW )=723.565 E(ELEC)=-19090.544 | | E(HARM)=356.395 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.467 grad(E)=2.582 E(BOND)=381.561 E(ANGL)=252.355 | | E(DIHE)=841.669 E(IMPR)=63.268 E(VDW )=723.470 E(ELEC)=-19089.583 | | E(HARM)=356.024 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=12.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17706 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16812.491 grad(E)=2.590 E(BOND)=381.561 E(ANGL)=252.355 | | E(DIHE)=841.669 E(IMPR)=63.268 E(VDW )=723.470 E(ELEC)=-19089.583 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=12.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16821.171 grad(E)=1.972 E(BOND)=375.514 E(ANGL)=250.157 | | E(DIHE)=841.538 E(IMPR)=63.257 E(VDW )=723.152 E(ELEC)=-19089.294 | | E(HARM)=0.006 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=12.936 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.444 grad(E)=1.911 E(BOND)=370.593 E(ANGL)=245.720 | | E(DIHE)=841.180 E(IMPR)=63.238 E(VDW )=722.312 E(ELEC)=-19088.492 | | E(HARM)=0.082 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=12.795 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16847.430 grad(E)=1.423 E(BOND)=367.254 E(ANGL)=240.758 | | E(DIHE)=840.934 E(IMPR)=63.332 E(VDW )=722.659 E(ELEC)=-19096.115 | | E(HARM)=0.197 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=12.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16854.273 grad(E)=2.123 E(BOND)=372.245 E(ANGL)=237.389 | | E(DIHE)=840.662 E(IMPR)=63.498 E(VDW )=723.189 E(ELEC)=-19105.342 | | E(HARM)=0.482 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=12.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16877.623 grad(E)=2.033 E(BOND)=373.547 E(ANGL)=236.982 | | E(DIHE)=840.578 E(IMPR)=63.827 E(VDW )=723.877 E(ELEC)=-19131.578 | | E(HARM)=1.482 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=11.984 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16877.639 grad(E)=2.086 E(BOND)=373.953 E(ANGL)=237.165 | | E(DIHE)=840.577 E(IMPR)=63.840 E(VDW )=723.902 E(ELEC)=-19132.279 | | E(HARM)=1.519 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=11.979 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16899.974 grad(E)=2.100 E(BOND)=374.469 E(ANGL)=239.849 | | E(DIHE)=840.002 E(IMPR)=64.206 E(VDW )=722.455 E(ELEC)=-19157.999 | | E(HARM)=3.243 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=12.031 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16899.977 grad(E)=2.077 E(BOND)=374.293 E(ANGL)=239.759 | | E(DIHE)=840.008 E(IMPR)=64.201 E(VDW )=722.467 E(ELEC)=-19157.720 | | E(HARM)=3.220 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=12.029 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16926.029 grad(E)=2.047 E(BOND)=378.921 E(ANGL)=241.480 | | E(DIHE)=839.393 E(IMPR)=64.870 E(VDW )=724.798 E(ELEC)=-19194.940 | | E(HARM)=5.635 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=12.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.851 grad(E)=2.440 E(BOND)=383.407 E(ANGL)=242.651 | | E(DIHE)=839.267 E(IMPR)=65.047 E(VDW )=725.378 E(ELEC)=-19202.864 | | E(HARM)=6.279 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=12.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16960.753 grad(E)=2.269 E(BOND)=386.225 E(ANGL)=240.232 | | E(DIHE)=838.819 E(IMPR)=66.084 E(VDW )=731.956 E(ELEC)=-19248.262 | | E(HARM)=10.610 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=12.573 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.288 grad(E)=2.950 E(BOND)=394.135 E(ANGL)=241.159 | | E(DIHE)=838.665 E(IMPR)=66.537 E(VDW )=734.542 E(ELEC)=-19264.679 | | E(HARM)=12.559 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=12.735 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17008.145 grad(E)=2.239 E(BOND)=385.167 E(ANGL)=237.341 | | E(DIHE)=836.910 E(IMPR)=67.839 E(VDW )=745.175 E(ELEC)=-19316.838 | | E(HARM)=21.618 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=13.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.620 grad(E)=2.759 E(BOND)=389.789 E(ANGL)=238.637 | | E(DIHE)=836.400 E(IMPR)=68.323 E(VDW )=748.675 E(ELEC)=-19332.548 | | E(HARM)=24.928 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=13.416 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17044.952 grad(E)=2.872 E(BOND)=394.713 E(ANGL)=242.243 | | E(DIHE)=834.296 E(IMPR)=69.202 E(VDW )=762.984 E(ELEC)=-19403.382 | | E(HARM)=39.192 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=13.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17045.916 grad(E)=2.447 E(BOND)=389.776 E(ANGL)=240.635 | | E(DIHE)=834.589 E(IMPR)=69.048 E(VDW )=760.818 E(ELEC)=-19393.241 | | E(HARM)=36.915 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=13.718 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17075.430 grad(E)=2.341 E(BOND)=390.073 E(ANGL)=239.628 | | E(DIHE)=833.573 E(IMPR)=69.275 E(VDW )=769.581 E(ELEC)=-19441.112 | | E(HARM)=47.408 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=13.778 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-17075.553 grad(E)=2.493 E(BOND)=391.538 E(ANGL)=239.856 | | E(DIHE)=833.505 E(IMPR)=69.298 E(VDW )=770.218 E(ELEC)=-19444.419 | | E(HARM)=48.196 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=13.791 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17108.596 grad(E)=2.249 E(BOND)=387.891 E(ANGL)=236.432 | | E(DIHE)=831.737 E(IMPR)=68.319 E(VDW )=778.398 E(ELEC)=-19488.308 | | E(HARM)=60.821 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=13.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17109.087 grad(E)=2.525 E(BOND)=390.221 E(ANGL)=236.773 | | E(DIHE)=831.501 E(IMPR)=68.214 E(VDW )=779.607 E(ELEC)=-19494.391 | | E(HARM)=62.724 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=13.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17143.616 grad(E)=2.531 E(BOND)=389.422 E(ANGL)=239.317 | | E(DIHE)=829.305 E(IMPR)=66.912 E(VDW )=791.343 E(ELEC)=-19554.208 | | E(HARM)=78.951 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=12.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17143.637 grad(E)=2.592 E(BOND)=389.984 E(ANGL)=239.570 | | E(DIHE)=829.251 E(IMPR)=66.888 E(VDW )=791.655 E(ELEC)=-19555.721 | | E(HARM)=79.395 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=12.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17174.222 grad(E)=2.697 E(BOND)=391.176 E(ANGL)=239.403 | | E(DIHE)=827.732 E(IMPR)=65.496 E(VDW )=806.564 E(ELEC)=-19617.172 | | E(HARM)=97.737 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=12.710 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-17174.624 grad(E)=2.422 E(BOND)=388.432 E(ANGL)=238.812 | | E(DIHE)=827.882 E(IMPR)=65.605 E(VDW )=804.971 E(ELEC)=-19610.841 | | E(HARM)=95.724 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=12.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17206.195 grad(E)=2.160 E(BOND)=384.603 E(ANGL)=233.941 | | E(DIHE)=826.687 E(IMPR)=64.519 E(VDW )=815.392 E(ELEC)=-19655.242 | | E(HARM)=110.128 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=12.627 | | 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= 0.0001 ----------------------- | Etotal =-17207.257 grad(E)=2.547 E(BOND)=387.986 E(ANGL)=234.003 | | E(DIHE)=826.434 E(IMPR)=64.341 E(VDW )=817.796 E(ELEC)=-19665.061 | | E(HARM)=113.520 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=12.639 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17239.260 grad(E)=2.600 E(BOND)=398.073 E(ANGL)=236.730 | | E(DIHE)=824.707 E(IMPR)=63.993 E(VDW )=827.747 E(ELEC)=-19735.917 | | E(HARM)=131.605 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=12.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.280 grad(E)=2.539 E(BOND)=397.250 E(ANGL)=236.497 | | E(DIHE)=824.749 E(IMPR)=63.993 E(VDW )=827.486 E(ELEC)=-19734.166 | | E(HARM)=131.131 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=12.544 | | 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 562637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17268.981 grad(E)=2.438 E(BOND)=407.121 E(ANGL)=234.509 | | E(DIHE)=823.461 E(IMPR)=63.664 E(VDW )=834.451 E(ELEC)=-19794.547 | | E(HARM)=148.359 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=12.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17269.073 grad(E)=2.317 E(BOND)=405.404 E(ANGL)=234.283 | | E(DIHE)=823.527 E(IMPR)=63.670 E(VDW )=834.051 E(ELEC)=-19791.359 | | E(HARM)=147.397 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=12.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17295.273 grad(E)=2.297 E(BOND)=404.549 E(ANGL)=232.445 | | E(DIHE)=821.755 E(IMPR)=64.245 E(VDW )=839.184 E(ELEC)=-19832.870 | | E(HARM)=160.291 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=13.221 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17295.420 grad(E)=2.461 E(BOND)=405.953 E(ANGL)=232.612 | | E(DIHE)=821.615 E(IMPR)=64.304 E(VDW )=839.637 E(ELEC)=-19836.225 | | E(HARM)=161.389 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=13.272 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17323.894 grad(E)=2.237 E(BOND)=401.871 E(ANGL)=236.591 | | E(DIHE)=819.638 E(IMPR)=65.279 E(VDW )=846.665 E(ELEC)=-19885.932 | | E(HARM)=175.383 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=14.215 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.096 grad(E)=2.411 E(BOND)=403.162 E(ANGL)=237.431 | | E(DIHE)=819.463 E(IMPR)=65.388 E(VDW )=847.367 E(ELEC)=-19890.475 | | E(HARM)=176.740 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=14.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17348.191 grad(E)=2.308 E(BOND)=395.030 E(ANGL)=238.938 | | E(DIHE)=818.033 E(IMPR)=66.936 E(VDW )=855.080 E(ELEC)=-19931.701 | | E(HARM)=191.433 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=15.406 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17348.587 grad(E)=2.050 E(BOND)=393.645 E(ANGL)=238.254 | | E(DIHE)=818.187 E(IMPR)=66.737 E(VDW )=854.133 E(ELEC)=-19927.048 | | E(HARM)=189.686 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=15.266 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17369.514 grad(E)=1.869 E(BOND)=390.272 E(ANGL)=238.764 | | E(DIHE)=816.908 E(IMPR)=68.105 E(VDW )=855.805 E(ELEC)=-19954.682 | | E(HARM)=198.089 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=15.572 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.540 grad(E)=2.270 E(BOND)=392.785 E(ANGL)=239.745 | | E(DIHE)=816.566 E(IMPR)=68.522 E(VDW )=856.388 E(ELEC)=-19962.322 | | E(HARM)=200.541 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=15.683 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17392.959 grad(E)=1.895 E(BOND)=398.244 E(ANGL)=248.883 | | E(DIHE)=814.736 E(IMPR)=70.751 E(VDW )=856.324 E(ELEC)=-20010.166 | | E(HARM)=211.133 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=15.792 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61988 8.78169 22.27044 velocity [A/ps] : 0.00617 -0.00855 0.00513 ang. mom. [amu A/ps] : -69268.59786-118851.30193 -3714.19577 kin. ener. [Kcal/mol] : 0.04847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61988 8.78169 22.27044 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15854.078 E(kin)=1750.014 temperature=99.474 | | Etotal =-17604.093 grad(E)=2.005 E(BOND)=398.244 E(ANGL)=248.883 | | E(DIHE)=814.736 E(IMPR)=70.751 E(VDW )=856.324 E(ELEC)=-20010.166 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=15.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14243.391 E(kin)=1566.807 temperature=89.061 | | Etotal =-15810.198 grad(E)=16.049 E(BOND)=930.264 E(ANGL)=624.208 | | E(DIHE)=803.827 E(IMPR)=95.084 E(VDW )=805.200 E(ELEC)=-19675.174 | | E(HARM)=583.904 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=19.479 | | 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)=-14849.029 E(kin)=1499.147 temperature=85.215 | | Etotal =-16348.176 grad(E)=13.333 E(BOND)=733.443 E(ANGL)=509.531 | | E(DIHE)=809.780 E(IMPR)=83.662 E(VDW )=884.645 E(ELEC)=-19840.160 | | E(HARM)=449.701 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=17.686 | | 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)=511.455 E(kin)=175.501 temperature=9.976 | | Etotal =417.240 grad(E)=2.274 E(BOND)=95.487 E(ANGL)=82.114 | | E(DIHE)=3.091 E(IMPR)=6.598 E(VDW )=42.688 E(ELEC)=128.249 | | E(HARM)=200.720 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14451.364 E(kin)=1791.857 temperature=101.853 | | Etotal =-16243.222 grad(E)=15.275 E(BOND)=743.960 E(ANGL)=604.203 | | E(DIHE)=799.776 E(IMPR)=93.004 E(VDW )=946.333 E(ELEC)=-19972.461 | | E(HARM)=517.250 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=18.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14312.249 E(kin)=1801.438 temperature=102.397 | | Etotal =-16113.688 grad(E)=14.561 E(BOND)=776.971 E(ANGL)=573.604 | | E(DIHE)=800.138 E(IMPR)=94.407 E(VDW )=866.067 E(ELEC)=-19838.959 | | E(HARM)=588.671 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=21.758 | | 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)=66.938 E(kin)=118.123 temperature=6.714 | | Etotal =137.175 grad(E)=1.427 E(BOND)=87.357 E(ANGL)=60.394 | | E(DIHE)=2.479 E(IMPR)=2.180 E(VDW )=42.243 E(ELEC)=93.327 | | E(HARM)=36.725 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.515 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14580.639 E(kin)=1650.292 temperature=93.806 | | Etotal =-16230.932 grad(E)=13.947 E(BOND)=755.207 E(ANGL)=541.567 | | E(DIHE)=804.959 E(IMPR)=89.035 E(VDW )=875.356 E(ELEC)=-19839.559 | | E(HARM)=519.186 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=19.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=452.842 E(kin)=212.654 temperature=12.088 | | Etotal =331.962 grad(E)=1.995 E(BOND)=94.065 E(ANGL)=78.876 | | E(DIHE)=5.576 E(IMPR)=7.281 E(VDW )=43.470 E(ELEC)=112.157 | | E(HARM)=160.146 E(CDIH)=0.821 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 563382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14443.307 E(kin)=1830.114 temperature=104.027 | | Etotal =-16273.420 grad(E)=13.433 E(BOND)=731.032 E(ANGL)=515.753 | | E(DIHE)=817.731 E(IMPR)=84.175 E(VDW )=827.328 E(ELEC)=-19808.958 | | E(HARM)=539.392 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=16.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14460.314 E(kin)=1759.182 temperature=99.996 | | Etotal =-16219.496 grad(E)=14.195 E(BOND)=764.225 E(ANGL)=554.571 | | E(DIHE)=809.434 E(IMPR)=88.056 E(VDW )=913.624 E(ELEC)=-19894.331 | | E(HARM)=521.458 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=19.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.628 E(kin)=97.496 temperature=5.542 | | Etotal =93.765 grad(E)=1.234 E(BOND)=74.585 E(ANGL)=42.018 | | E(DIHE)=4.986 E(IMPR)=3.651 E(VDW )=42.775 E(ELEC)=50.125 | | E(HARM)=9.617 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=0.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14540.531 E(kin)=1686.589 temperature=95.869 | | Etotal =-16227.120 grad(E)=14.030 E(BOND)=758.213 E(ANGL)=545.902 | | E(DIHE)=806.451 E(IMPR)=88.708 E(VDW )=888.112 E(ELEC)=-19857.817 | | E(HARM)=519.943 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=19.543 | | 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 150 steps ----------------------- | E(kin)+E(total)=374.165 E(kin)=189.608 temperature=10.778 | | Etotal =276.452 grad(E)=1.782 E(BOND)=88.154 E(ANGL)=69.092 | | E(DIHE)=5.785 E(IMPR)=6.324 E(VDW )=46.852 E(ELEC)=99.450 | | E(HARM)=130.881 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14524.153 E(kin)=1665.034 temperature=94.644 | | Etotal =-16189.186 grad(E)=14.776 E(BOND)=814.418 E(ANGL)=555.719 | | E(DIHE)=827.376 E(IMPR)=82.253 E(VDW )=907.273 E(ELEC)=-19914.761 | | E(HARM)=517.526 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=17.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14483.202 E(kin)=1770.590 temperature=100.644 | | Etotal =-16253.792 grad(E)=14.175 E(BOND)=748.066 E(ANGL)=544.968 | | E(DIHE)=825.400 E(IMPR)=86.950 E(VDW )=852.935 E(ELEC)=-19855.194 | | E(HARM)=521.618 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=17.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.678 E(kin)=71.543 temperature=4.067 | | Etotal =69.294 grad(E)=0.696 E(BOND)=62.608 E(ANGL)=26.328 | | E(DIHE)=2.625 E(IMPR)=1.976 E(VDW )=30.379 E(ELEC)=41.747 | | E(HARM)=9.721 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.261 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14526.198 E(kin)=1707.589 temperature=97.063 | | Etotal =-16233.788 grad(E)=14.066 E(BOND)=755.676 E(ANGL)=545.668 | | E(DIHE)=811.188 E(IMPR)=88.269 E(VDW )=879.318 E(ELEC)=-19857.161 | | E(HARM)=520.362 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=325.167 E(kin)=171.948 temperature=9.774 | | Etotal =242.184 grad(E)=1.583 E(BOND)=82.629 E(ANGL)=61.268 | | E(DIHE)=9.703 E(IMPR)=5.617 E(VDW )=45.925 E(ELEC)=88.627 | | E(HARM)=113.453 E(CDIH)=0.863 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.62093 8.78191 22.26843 velocity [A/ps] : 0.01057 0.00129 -0.01726 ang. mom. [amu A/ps] : -37389.81459 -9950.08124 56198.82015 kin. ener. [Kcal/mol] : 0.14513 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.62093 8.78191 22.26843 velocity [A/ps] : 0.00946 0.02335 -0.01984 ang. mom. [amu A/ps] : -69936.84763-525741.93239-117187.22882 kin. ener. [Kcal/mol] : 0.36264 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.62093 8.78191 22.26843 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13136.981 E(kin)=3569.730 temperature=202.911 | | Etotal =-16706.712 grad(E)=14.466 E(BOND)=814.418 E(ANGL)=555.719 | | E(DIHE)=827.376 E(IMPR)=82.253 E(VDW )=907.273 E(ELEC)=-19914.761 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=17.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10818.316 E(kin)=3293.154 temperature=187.190 | | Etotal =-14111.469 grad(E)=23.993 E(BOND)=1543.916 E(ANGL)=1051.405 | | E(DIHE)=816.657 E(IMPR)=99.113 E(VDW )=806.733 E(ELEC)=-19522.301 | | E(HARM)=1056.746 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11732.643 E(kin)=3139.232 temperature=178.440 | | Etotal =-14871.876 grad(E)=21.434 E(BOND)=1263.834 E(ANGL)=898.171 | | E(DIHE)=823.059 E(IMPR)=91.878 E(VDW )=896.248 E(ELEC)=-19702.815 | | E(HARM)=824.698 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=27.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=759.015 E(kin)=224.386 temperature=12.755 | | Etotal =639.565 grad(E)=1.919 E(BOND)=125.569 E(ANGL)=111.101 | | E(DIHE)=3.287 E(IMPR)=4.341 E(VDW )=58.350 E(ELEC)=161.219 | | E(HARM)=358.651 E(CDIH)=1.807 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 563878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10964.283 E(kin)=3497.046 temperature=198.779 | | Etotal =-14461.329 grad(E)=23.859 E(BOND)=1367.068 E(ANGL)=1092.378 | | E(DIHE)=819.780 E(IMPR)=95.905 E(VDW )=997.312 E(ELEC)=-19792.096 | | E(HARM)=933.039 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=20.715 | | 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)=-10856.039 E(kin)=3549.644 temperature=201.769 | | Etotal =-14405.683 grad(E)=22.941 E(BOND)=1374.689 E(ANGL)=1001.068 | | E(DIHE)=817.495 E(IMPR)=101.026 E(VDW )=911.450 E(ELEC)=-19629.236 | | E(HARM)=985.980 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=25.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.689 E(kin)=122.618 temperature=6.970 | | Etotal =133.844 grad(E)=1.117 E(BOND)=83.615 E(ANGL)=79.306 | | E(DIHE)=1.893 E(IMPR)=5.586 E(VDW )=53.396 E(ELEC)=92.571 | | E(HARM)=26.927 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11294.341 E(kin)=3344.438 temperature=190.105 | | Etotal =-14638.779 grad(E)=22.187 E(BOND)=1319.261 E(ANGL)=949.620 | | E(DIHE)=820.277 E(IMPR)=96.452 E(VDW )=903.849 E(ELEC)=-19666.025 | | E(HARM)=905.339 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=26.492 | | 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)=693.900 E(kin)=273.499 temperature=15.546 | | Etotal =517.506 grad(E)=1.741 E(BOND)=120.215 E(ANGL)=109.377 | | E(DIHE)=3.864 E(IMPR)=6.778 E(VDW )=56.442 E(ELEC)=136.506 | | E(HARM)=266.797 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10927.031 E(kin)=3561.965 temperature=202.469 | | Etotal =-14488.996 grad(E)=22.260 E(BOND)=1327.940 E(ANGL)=931.292 | | E(DIHE)=823.199 E(IMPR)=101.581 E(VDW )=855.358 E(ELEC)=-19551.501 | | E(HARM)=987.495 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=32.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10947.142 E(kin)=3512.590 temperature=199.663 | | Etotal =-14459.731 grad(E)=22.736 E(BOND)=1359.430 E(ANGL)=977.633 | | E(DIHE)=821.023 E(IMPR)=98.558 E(VDW )=931.480 E(ELEC)=-19617.698 | | E(HARM)=938.790 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=24.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.070 E(kin)=106.211 temperature=6.037 | | Etotal =104.234 grad(E)=1.028 E(BOND)=76.576 E(ANGL)=63.475 | | E(DIHE)=2.004 E(IMPR)=2.450 E(VDW )=52.046 E(ELEC)=57.944 | | E(HARM)=21.058 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11178.608 E(kin)=3400.488 temperature=193.291 | | Etotal =-14579.097 grad(E)=22.370 E(BOND)=1332.651 E(ANGL)=958.957 | | E(DIHE)=820.525 E(IMPR)=97.154 E(VDW )=913.059 E(ELEC)=-19649.916 | | E(HARM)=916.489 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=25.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=589.816 E(kin)=244.768 temperature=13.913 | | Etotal =435.072 grad(E)=1.562 E(BOND)=109.305 E(ANGL)=97.432 | | E(DIHE)=3.379 E(IMPR)=5.798 E(VDW )=56.537 E(ELEC)=118.578 | | E(HARM)=218.747 E(CDIH)=1.902 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 | ------------------------------------------------------------------------------- NBONDS: found 563531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11075.713 E(kin)=3618.698 temperature=205.694 | | Etotal =-14694.411 grad(E)=21.725 E(BOND)=1285.305 E(ANGL)=923.026 | | E(DIHE)=822.888 E(IMPR)=94.396 E(VDW )=952.240 E(ELEC)=-19656.044 | | E(HARM)=850.013 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=24.591 | | 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)=-10973.569 E(kin)=3545.651 temperature=201.542 | | Etotal =-14519.220 grad(E)=22.685 E(BOND)=1352.207 E(ANGL)=966.957 | | E(DIHE)=824.813 E(IMPR)=101.054 E(VDW )=885.371 E(ELEC)=-19623.672 | | E(HARM)=940.169 E(CDIH)=6.516 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)=46.279 E(kin)=75.293 temperature=4.280 | | Etotal =94.498 grad(E)=0.684 E(BOND)=63.665 E(ANGL)=47.539 | | E(DIHE)=1.620 E(IMPR)=2.453 E(VDW )=41.197 E(ELEC)=55.349 | | E(HARM)=50.778 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=1.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11127.348 E(kin)=3436.779 temperature=195.354 | | Etotal =-14564.127 grad(E)=22.449 E(BOND)=1337.540 E(ANGL)=960.957 | | E(DIHE)=821.597 E(IMPR)=98.129 E(VDW )=906.137 E(ELEC)=-19643.355 | | E(HARM)=922.409 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=518.971 E(kin)=224.281 temperature=12.749 | | Etotal =380.618 grad(E)=1.402 E(BOND)=100.228 E(ANGL)=87.731 | | E(DIHE)=3.559 E(IMPR)=5.438 E(VDW )=54.455 E(ELEC)=106.961 | | E(HARM)=191.409 E(CDIH)=1.854 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.62264 8.78131 22.26707 velocity [A/ps] : -0.01943 0.00290 0.00702 ang. mom. [amu A/ps] : 23455.92878 7875.11976 -49856.86645 kin. ener. [Kcal/mol] : 0.15350 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.62264 8.78131 22.26707 velocity [A/ps] : -0.01121 0.02912 0.00343 ang. mom. [amu A/ps] : 291925.51606 41056.02003 -59315.95119 kin. ener. [Kcal/mol] : 0.34739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.62264 8.78131 22.26707 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10296.120 E(kin)=5248.304 temperature=298.324 | | Etotal =-15544.424 grad(E)=21.320 E(BOND)=1285.305 E(ANGL)=923.026 | | E(DIHE)=822.888 E(IMPR)=94.396 E(VDW )=952.240 E(ELEC)=-19656.044 | | E(HARM)=0.000 E(CDIH)=9.173 E(NCS )=0.000 E(NOE )=24.591 | | 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 563629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7328.844 E(kin)=5103.259 temperature=290.080 | | Etotal =-12432.104 grad(E)=29.276 E(BOND)=2108.034 E(ANGL)=1412.296 | | E(DIHE)=827.779 E(IMPR)=129.121 E(VDW )=757.102 E(ELEC)=-19130.524 | | E(HARM)=1421.082 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=33.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8545.006 E(kin)=4792.827 temperature=272.434 | | Etotal =-13337.833 grad(E)=27.183 E(BOND)=1804.500 E(ANGL)=1278.843 | | E(DIHE)=824.251 E(IMPR)=111.514 E(VDW )=899.345 E(ELEC)=-19427.557 | | E(HARM)=1133.909 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=28.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=972.304 E(kin)=247.408 temperature=14.063 | | Etotal =835.284 grad(E)=1.712 E(BOND)=145.619 E(ANGL)=133.798 | | E(DIHE)=2.319 E(IMPR)=9.188 E(VDW )=101.560 E(ELEC)=234.646 | | E(HARM)=484.436 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7346.427 E(kin)=5314.787 temperature=302.104 | | Etotal =-12661.214 grad(E)=29.575 E(BOND)=1985.559 E(ANGL)=1484.452 | | E(DIHE)=834.457 E(IMPR)=110.440 E(VDW )=999.013 E(ELEC)=-19401.046 | | E(HARM)=1284.011 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7293.685 E(kin)=5287.273 temperature=300.540 | | Etotal =-12580.958 grad(E)=28.943 E(BOND)=1982.906 E(ANGL)=1413.814 | | E(DIHE)=833.759 E(IMPR)=122.117 E(VDW )=891.440 E(ELEC)=-19236.844 | | E(HARM)=1375.077 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=27.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.643 E(kin)=100.159 temperature=5.693 | | Etotal =103.087 grad(E)=0.735 E(BOND)=78.823 E(ANGL)=63.089 | | E(DIHE)=3.092 E(IMPR)=6.322 E(VDW )=80.602 E(ELEC)=109.480 | | E(HARM)=38.607 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=2.869 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7919.345 E(kin)=5040.050 temperature=286.487 | | Etotal =-12959.396 grad(E)=28.063 E(BOND)=1893.703 E(ANGL)=1346.328 | | E(DIHE)=829.005 E(IMPR)=116.816 E(VDW )=895.392 E(ELEC)=-19332.201 | | E(HARM)=1254.493 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=28.081 | | 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 100 steps ----------------------- | E(kin)+E(total)=929.768 E(kin)=311.031 temperature=17.680 | | Etotal =705.251 grad(E)=1.585 E(BOND)=147.194 E(ANGL)=124.480 | | E(DIHE)=5.483 E(IMPR)=9.503 E(VDW )=91.767 E(ELEC)=206.435 | | E(HARM)=364.177 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7375.978 E(kin)=5230.277 temperature=297.300 | | Etotal =-12606.255 grad(E)=28.927 E(BOND)=1930.509 E(ANGL)=1408.163 | | E(DIHE)=832.810 E(IMPR)=115.612 E(VDW )=898.677 E(ELEC)=-19133.960 | | E(HARM)=1296.925 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=32.688 | | 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)=-7412.129 E(kin)=5279.017 temperature=300.070 | | Etotal =-12691.147 grad(E)=28.756 E(BOND)=1950.722 E(ANGL)=1392.053 | | E(DIHE)=833.207 E(IMPR)=109.422 E(VDW )=950.450 E(ELEC)=-19255.014 | | E(HARM)=1286.137 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=32.309 | | 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)=22.622 E(kin)=82.974 temperature=4.716 | | Etotal =82.898 grad(E)=0.615 E(BOND)=69.651 E(ANGL)=51.478 | | E(DIHE)=0.705 E(IMPR)=2.672 E(VDW )=27.555 E(ELEC)=52.579 | | E(HARM)=12.728 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=2.440 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7750.273 E(kin)=5119.706 temperature=291.015 | | Etotal =-12869.979 grad(E)=28.294 E(BOND)=1912.710 E(ANGL)=1361.570 | | E(DIHE)=830.405 E(IMPR)=114.351 E(VDW )=913.745 E(ELEC)=-19306.472 | | E(HARM)=1265.041 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=29.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=796.023 E(kin)=281.919 temperature=16.025 | | Etotal =591.496 grad(E)=1.381 E(BOND)=129.552 E(ANGL)=108.066 | | E(DIHE)=4.913 E(IMPR)=8.645 E(VDW )=80.876 E(ELEC)=175.088 | | E(HARM)=297.814 E(CDIH)=2.621 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 563621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7439.879 E(kin)=5451.609 temperature=309.881 | | Etotal =-12891.488 grad(E)=28.020 E(BOND)=1882.943 E(ANGL)=1317.123 | | E(DIHE)=834.640 E(IMPR)=114.140 E(VDW )=947.774 E(ELEC)=-19307.073 | | E(HARM)=1275.042 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=28.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7396.070 E(kin)=5293.917 temperature=300.917 | | Etotal =-12689.987 grad(E)=28.755 E(BOND)=1955.972 E(ANGL)=1384.644 | | E(DIHE)=835.292 E(IMPR)=117.947 E(VDW )=900.364 E(ELEC)=-19254.942 | | E(HARM)=1328.990 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=30.830 | | 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)=16.363 E(kin)=59.065 temperature=3.357 | | Etotal =62.746 grad(E)=0.411 E(BOND)=64.414 E(ANGL)=44.712 | | E(DIHE)=1.050 E(IMPR)=1.537 E(VDW )=37.233 E(ELEC)=61.821 | | E(HARM)=24.131 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7661.723 E(kin)=5163.259 temperature=293.490 | | Etotal =-12824.981 grad(E)=28.410 E(BOND)=1923.525 E(ANGL)=1367.338 | | E(DIHE)=831.627 E(IMPR)=115.250 E(VDW )=910.400 E(ELEC)=-19293.589 | | E(HARM)=1281.028 E(CDIH)=9.614 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 200 steps ----------------------- | E(kin)+E(total)=706.279 E(kin)=257.238 temperature=14.622 | | Etotal =519.094 grad(E)=1.230 E(BOND)=118.220 E(ANGL)=96.738 | | E(DIHE)=4.781 E(IMPR)=7.685 E(VDW )=72.703 E(ELEC)=156.349 | | E(HARM)=259.677 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.322 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61937 8.77318 22.26632 velocity [A/ps] : 0.01731 -0.00090 0.01975 ang. mom. [amu A/ps] : -29612.20260 540318.04960 -82827.16240 kin. ener. [Kcal/mol] : 0.24358 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61937 8.77318 22.26632 velocity [A/ps] : 0.03060 -0.01801 -0.00174 ang. mom. [amu A/ps] : 11401.72215-248483.33591 45342.38917 kin. ener. [Kcal/mol] : 0.44568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61937 8.77318 22.26632 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7043.364 E(kin)=7123.166 temperature=404.896 | | Etotal =-14166.529 grad(E)=27.537 E(BOND)=1882.943 E(ANGL)=1317.123 | | E(DIHE)=834.640 E(IMPR)=114.140 E(VDW )=947.774 E(ELEC)=-19307.073 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=28.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3602.861 E(kin)=6833.088 temperature=388.407 | | Etotal =-10435.949 grad(E)=34.491 E(BOND)=2738.725 E(ANGL)=1861.414 | | E(DIHE)=829.867 E(IMPR)=121.573 E(VDW )=718.847 E(ELEC)=-18699.963 | | E(HARM)=1938.797 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=42.034 | | 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)=-5090.431 E(kin)=6470.149 temperature=367.777 | | Etotal =-11560.580 grad(E)=32.359 E(BOND)=2420.011 E(ANGL)=1676.158 | | E(DIHE)=837.695 E(IMPR)=120.978 E(VDW )=874.912 E(ELEC)=-19006.111 | | E(HARM)=1466.953 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=36.459 | | 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)=1169.398 E(kin)=279.840 temperature=15.907 | | Etotal =1050.448 grad(E)=1.616 E(BOND)=180.962 E(ANGL)=130.411 | | E(DIHE)=2.550 E(IMPR)=2.789 E(VDW )=111.988 E(ELEC)=230.804 | | E(HARM)=660.142 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=3.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3805.914 E(kin)=7134.328 temperature=405.530 | | Etotal =-10940.242 grad(E)=34.298 E(BOND)=2586.645 E(ANGL)=1841.128 | | E(DIHE)=837.704 E(IMPR)=125.917 E(VDW )=1001.171 E(ELEC)=-19077.708 | | E(HARM)=1696.875 E(CDIH)=15.535 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)=-3658.006 E(kin)=7078.955 temperature=402.382 | | Etotal =-10736.960 grad(E)=34.135 E(BOND)=2620.379 E(ANGL)=1828.247 | | E(DIHE)=829.930 E(IMPR)=121.097 E(VDW )=870.104 E(ELEC)=-18786.254 | | E(HARM)=1728.396 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=37.013 | | 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)=69.589 E(kin)=98.894 temperature=5.621 | | Etotal =130.468 grad(E)=0.613 E(BOND)=74.952 E(ANGL)=60.483 | | E(DIHE)=3.119 E(IMPR)=4.833 E(VDW )=80.216 E(ELEC)=131.008 | | E(HARM)=60.368 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=2.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4374.218 E(kin)=6774.552 temperature=385.080 | | Etotal =-11148.770 grad(E)=33.247 E(BOND)=2520.195 E(ANGL)=1752.203 | | E(DIHE)=833.813 E(IMPR)=121.037 E(VDW )=872.508 E(ELEC)=-18896.182 | | E(HARM)=1597.675 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=36.736 | | 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 100 steps ----------------------- | E(kin)+E(total)=1095.047 E(kin)=369.738 temperature=21.017 | | Etotal =854.295 grad(E)=1.511 E(BOND)=170.937 E(ANGL)=126.947 | | E(DIHE)=4.815 E(IMPR)=3.946 E(VDW )=97.436 E(ELEC)=217.488 | | E(HARM)=486.625 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=3.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3821.003 E(kin)=7019.494 temperature=399.003 | | Etotal =-10840.497 grad(E)=33.803 E(BOND)=2546.311 E(ANGL)=1843.406 | | E(DIHE)=830.374 E(IMPR)=125.410 E(VDW )=841.193 E(ELEC)=-18754.673 | | E(HARM)=1679.099 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=29.739 | | 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)=-3887.951 E(kin)=7035.301 temperature=399.901 | | Etotal =-10923.252 grad(E)=33.834 E(BOND)=2579.295 E(ANGL)=1793.479 | | E(DIHE)=830.515 E(IMPR)=120.780 E(VDW )=934.459 E(ELEC)=-18879.541 | | E(HARM)=1649.834 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=32.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.822 E(kin)=85.667 temperature=4.869 | | Etotal =89.809 grad(E)=0.404 E(BOND)=68.407 E(ANGL)=49.812 | | E(DIHE)=3.071 E(IMPR)=2.964 E(VDW )=76.328 E(ELEC)=128.694 | | E(HARM)=24.920 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=2.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4212.129 E(kin)=6861.468 temperature=390.020 | | Etotal =-11073.597 grad(E)=33.442 E(BOND)=2539.895 E(ANGL)=1765.961 | | E(DIHE)=832.713 E(IMPR)=120.951 E(VDW )=893.158 E(ELEC)=-18890.635 | | E(HARM)=1615.061 E(CDIH)=13.811 E(NCS )=0.000 E(NOE )=35.486 | | 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 150 steps ----------------------- | E(kin)+E(total)=923.264 E(kin)=329.686 temperature=18.740 | | Etotal =707.486 grad(E)=1.286 E(BOND)=147.701 E(ANGL)=109.313 | | E(DIHE)=4.585 E(IMPR)=3.650 E(VDW )=95.520 E(ELEC)=192.656 | | E(HARM)=398.348 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3973.245 E(kin)=7178.610 temperature=408.047 | | Etotal =-11151.855 grad(E)=32.977 E(BOND)=2554.819 E(ANGL)=1739.391 | | E(DIHE)=831.371 E(IMPR)=128.218 E(VDW )=939.307 E(ELEC)=-18964.542 | | E(HARM)=1567.340 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3835.877 E(kin)=7065.625 temperature=401.625 | | Etotal =-10901.502 grad(E)=33.850 E(BOND)=2589.452 E(ANGL)=1816.285 | | E(DIHE)=830.496 E(IMPR)=123.657 E(VDW )=850.036 E(ELEC)=-18812.221 | | E(HARM)=1652.584 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=36.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.407 E(kin)=74.345 temperature=4.226 | | Etotal =104.769 grad(E)=0.414 E(BOND)=66.043 E(ANGL)=38.946 | | E(DIHE)=4.258 E(IMPR)=4.710 E(VDW )=36.536 E(ELEC)=56.628 | | E(HARM)=52.033 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4118.066 E(kin)=6912.507 temperature=392.921 | | Etotal =-11030.573 grad(E)=33.544 E(BOND)=2552.284 E(ANGL)=1778.542 | | E(DIHE)=832.159 E(IMPR)=121.628 E(VDW )=882.378 E(ELEC)=-18871.031 | | E(HARM)=1624.442 E(CDIH)=13.302 E(NCS )=0.000 E(NOE )=35.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=816.389 E(kin)=301.191 temperature=17.120 | | Etotal =619.435 grad(E)=1.146 E(BOND)=133.838 E(ANGL)=99.076 | | E(DIHE)=4.606 E(IMPR)=4.112 E(VDW )=86.749 E(ELEC)=172.603 | | E(HARM)=346.340 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.62202 8.77612 22.26585 velocity [A/ps] : -0.02853 -0.01593 -0.01695 ang. mom. [amu A/ps] : 192859.57645 250511.95216-165323.99284 kin. ener. [Kcal/mol] : 0.47799 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.62202 8.77612 22.26585 velocity [A/ps] : -0.04594 -0.03390 0.03003 ang. mom. [amu A/ps] : -97797.08125 769896.29566-527621.34563 kin. ener. [Kcal/mol] : 1.46753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.62202 8.77612 22.26585 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3914.375 E(kin)=8804.820 temperature=500.484 | | Etotal =-12719.195 grad(E)=32.446 E(BOND)=2554.819 E(ANGL)=1739.391 | | E(DIHE)=831.371 E(IMPR)=128.218 E(VDW )=939.307 E(ELEC)=-18964.542 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=39.318 E(kin)=8586.282 temperature=488.062 | | Etotal =-8546.964 grad(E)=38.655 E(BOND)=3382.606 E(ANGL)=2240.146 | | E(DIHE)=826.163 E(IMPR)=150.346 E(VDW )=638.539 E(ELEC)=-18198.240 | | E(HARM)=2351.203 E(CDIH)=20.671 E(NCS )=0.000 E(NOE )=41.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.874 E(kin)=8144.833 temperature=462.969 | | Etotal =-9892.707 grad(E)=36.497 E(BOND)=2968.151 E(ANGL)=2086.303 | | E(DIHE)=826.382 E(IMPR)=135.974 E(VDW )=813.458 E(ELEC)=-18530.761 | | E(HARM)=1748.495 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=43.931 | | 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)=1348.667 E(kin)=307.476 temperature=17.478 | | Etotal =1251.655 grad(E)=1.646 E(BOND)=213.114 E(ANGL)=155.632 | | E(DIHE)=4.503 E(IMPR)=9.636 E(VDW )=126.259 E(ELEC)=255.269 | | E(HARM)=796.042 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=6.773 | | 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 564861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-176.698 E(kin)=8907.899 temperature=506.343 | | Etotal =-9084.597 grad(E)=38.296 E(BOND)=3113.419 E(ANGL)=2302.342 | | E(DIHE)=833.285 E(IMPR)=143.634 E(VDW )=899.989 E(ELEC)=-18450.208 | | E(HARM)=2020.945 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=37.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17.408 E(kin)=8841.454 temperature=502.567 | | Etotal =-8858.862 grad(E)=38.394 E(BOND)=3222.228 E(ANGL)=2272.728 | | E(DIHE)=828.828 E(IMPR)=146.772 E(VDW )=743.979 E(ELEC)=-18235.840 | | E(HARM)=2101.375 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=41.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.836 E(kin)=102.666 temperature=5.836 | | Etotal =155.991 grad(E)=0.522 E(BOND)=75.312 E(ANGL)=71.020 | | E(DIHE)=4.115 E(IMPR)=4.084 E(VDW )=88.613 E(ELEC)=111.102 | | E(HARM)=92.401 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-882.641 E(kin)=8493.143 temperature=482.768 | | Etotal =-9375.784 grad(E)=37.446 E(BOND)=3095.189 E(ANGL)=2179.515 | | E(DIHE)=827.605 E(IMPR)=141.373 E(VDW )=778.718 E(ELEC)=-18383.300 | | E(HARM)=1924.935 E(CDIH)=17.428 E(NCS )=0.000 E(NOE )=42.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1289.796 E(kin)=416.967 temperature=23.701 | | Etotal =1030.871 grad(E)=1.546 E(BOND)=204.165 E(ANGL)=152.713 | | E(DIHE)=4.483 E(IMPR)=9.160 E(VDW )=114.471 E(ELEC)=245.963 | | E(HARM)=593.499 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-75.750 E(kin)=8739.873 temperature=496.793 | | Etotal =-8815.623 grad(E)=38.634 E(BOND)=3229.351 E(ANGL)=2316.424 | | E(DIHE)=830.168 E(IMPR)=148.049 E(VDW )=748.883 E(ELEC)=-18148.129 | | E(HARM)=1991.537 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=49.987 | | 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)=-129.334 E(kin)=8774.408 temperature=498.756 | | Etotal =-8903.743 grad(E)=38.290 E(BOND)=3204.815 E(ANGL)=2241.331 | | E(DIHE)=836.444 E(IMPR)=140.735 E(VDW )=902.957 E(ELEC)=-18318.900 | | E(HARM)=2032.309 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=41.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.812 E(kin)=95.712 temperature=5.440 | | Etotal =107.011 grad(E)=0.606 E(BOND)=75.911 E(ANGL)=77.963 | | E(DIHE)=5.015 E(IMPR)=5.967 E(VDW )=73.152 E(ELEC)=89.646 | | E(HARM)=22.616 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=7.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-631.539 E(kin)=8586.898 temperature=488.097 | | Etotal =-9218.437 grad(E)=37.727 E(BOND)=3131.731 E(ANGL)=2200.121 | | E(DIHE)=830.551 E(IMPR)=141.160 E(VDW )=820.131 E(ELEC)=-18361.833 | | E(HARM)=1960.726 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=42.276 | | 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 150 steps ----------------------- | E(kin)+E(total)=1111.825 E(kin)=369.515 temperature=21.004 | | Etotal =872.810 grad(E)=1.369 E(BOND)=179.946 E(ANGL)=135.730 | | E(DIHE)=6.256 E(IMPR)=8.240 E(VDW )=118.108 E(ELEC)=209.600 | | E(HARM)=487.401 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-183.036 E(kin)=8963.161 temperature=509.485 | | Etotal =-9146.197 grad(E)=37.380 E(BOND)=3189.017 E(ANGL)=2114.723 | | E(DIHE)=836.313 E(IMPR)=145.332 E(VDW )=835.033 E(ELEC)=-18338.348 | | E(HARM)=1998.291 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=55.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-101.991 E(kin)=8818.974 temperature=501.289 | | Etotal =-8920.965 grad(E)=38.217 E(BOND)=3207.080 E(ANGL)=2250.581 | | E(DIHE)=838.423 E(IMPR)=145.249 E(VDW )=767.721 E(ELEC)=-18240.119 | | E(HARM)=2044.523 E(CDIH)=15.960 E(NCS )=0.000 E(NOE )=49.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.324 E(kin)=91.563 temperature=5.205 | | Etotal =99.757 grad(E)=0.566 E(BOND)=56.427 E(ANGL)=62.718 | | E(DIHE)=4.095 E(IMPR)=3.082 E(VDW )=29.428 E(ELEC)=62.742 | | E(HARM)=36.542 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-499.152 E(kin)=8644.917 temperature=491.395 | | Etotal =-9144.069 grad(E)=37.850 E(BOND)=3150.569 E(ANGL)=2212.736 | | E(DIHE)=832.519 E(IMPR)=142.182 E(VDW )=807.029 E(ELEC)=-18331.405 | | E(HARM)=1981.676 E(CDIH)=16.515 E(NCS )=0.000 E(NOE )=44.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=989.883 E(kin)=338.527 temperature=19.243 | | Etotal =768.393 grad(E)=1.237 E(BOND)=161.697 E(ANGL)=123.603 | | E(DIHE)=6.721 E(IMPR)=7.512 E(VDW )=105.800 E(ELEC)=191.601 | | E(HARM)=424.052 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=7.005 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.04586 0.03956 -0.00561 ang. mom. [amu A/ps] : 192832.11939-100673.35269 -25576.08482 kin. ener. [Kcal/mol] : 1.30486 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01676 0.00810 -0.02099 ang. mom. [amu A/ps] : 148012.99936 103584.43098 119853.17403 kin. ener. [Kcal/mol] : 0.27765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/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 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 563924 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)=-705.722 E(kin)=8766.141 temperature=498.286 | | Etotal =-9471.862 grad(E)=36.857 E(BOND)=3189.017 E(ANGL)=2114.723 | | E(DIHE)=2508.938 E(IMPR)=145.332 E(VDW )=835.033 E(ELEC)=-18338.348 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=55.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-478.380 E(kin)=8841.924 temperature=502.593 | | Etotal =-9320.303 grad(E)=36.874 E(BOND)=3001.455 E(ANGL)=2373.038 | | E(DIHE)=2184.868 E(IMPR)=167.608 E(VDW )=618.540 E(ELEC)=-17742.933 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=63.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-561.034 E(kin)=8768.766 temperature=498.435 | | Etotal =-9329.799 grad(E)=37.012 E(BOND)=3040.650 E(ANGL)=2305.757 | | E(DIHE)=2313.328 E(IMPR)=165.435 E(VDW )=777.213 E(ELEC)=-18001.202 | | E(HARM)=0.000 E(CDIH)=18.634 E(NCS )=0.000 E(NOE )=50.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.686 E(kin)=118.830 temperature=6.755 | | Etotal =144.266 grad(E)=0.418 E(BOND)=89.707 E(ANGL)=68.039 | | E(DIHE)=92.095 E(IMPR)=10.960 E(VDW )=94.945 E(ELEC)=198.512 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-933.436 E(kin)=8906.692 temperature=506.275 | | Etotal =-9840.128 grad(E)=36.496 E(BOND)=2896.695 E(ANGL)=2438.618 | | E(DIHE)=2077.080 E(IMPR)=170.376 E(VDW )=487.589 E(ELEC)=-18005.088 | | E(HARM)=0.000 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=76.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-734.842 E(kin)=8856.793 temperature=503.439 | | Etotal =-9591.635 grad(E)=36.763 E(BOND)=2983.515 E(ANGL)=2385.805 | | E(DIHE)=2103.313 E(IMPR)=174.747 E(VDW )=544.660 E(ELEC)=-17867.347 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=63.463 | | 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)=134.269 E(kin)=97.850 temperature=5.562 | | Etotal =151.395 grad(E)=0.486 E(BOND)=82.829 E(ANGL)=48.607 | | E(DIHE)=25.906 E(IMPR)=5.497 E(VDW )=22.336 E(ELEC)=101.466 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.346 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-647.938 E(kin)=8812.779 temperature=500.937 | | Etotal =-9460.717 grad(E)=36.888 E(BOND)=3012.082 E(ANGL)=2345.781 | | E(DIHE)=2208.321 E(IMPR)=170.091 E(VDW )=660.937 E(ELEC)=-17934.274 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=56.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.779 E(kin)=117.409 temperature=6.674 | | Etotal =197.499 grad(E)=0.470 E(BOND)=90.940 E(ANGL)=71.399 | | E(DIHE)=124.912 E(IMPR)=9.841 E(VDW )=135.192 E(ELEC)=171.261 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1237.933 E(kin)=8849.145 temperature=503.004 | | Etotal =-10087.078 grad(E)=36.886 E(BOND)=2854.732 E(ANGL)=2493.391 | | E(DIHE)=1941.862 E(IMPR)=187.944 E(VDW )=610.381 E(ELEC)=-18270.213 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=76.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1149.995 E(kin)=8834.246 temperature=502.157 | | Etotal =-9984.241 grad(E)=36.418 E(BOND)=2912.148 E(ANGL)=2423.640 | | E(DIHE)=2001.510 E(IMPR)=183.881 E(VDW )=561.722 E(ELEC)=-18153.152 | | E(HARM)=0.000 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=66.225 | | 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)=94.052 E(kin)=77.863 temperature=4.426 | | Etotal =102.428 grad(E)=0.305 E(BOND)=59.459 E(ANGL)=45.799 | | E(DIHE)=43.300 E(IMPR)=5.850 E(VDW )=49.700 E(ELEC)=84.539 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-815.290 E(kin)=8819.935 temperature=501.343 | | Etotal =-9635.225 grad(E)=36.731 E(BOND)=2978.771 E(ANGL)=2371.734 | | E(DIHE)=2139.384 E(IMPR)=174.688 E(VDW )=627.865 E(ELEC)=-18007.234 | | E(HARM)=0.000 E(CDIH)=19.543 E(NCS )=0.000 E(NOE )=60.025 | | 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 150 steps ----------------------- | E(kin)+E(total)=271.148 E(kin)=106.363 temperature=6.046 | | Etotal =300.678 grad(E)=0.477 E(BOND)=94.399 E(ANGL)=73.789 | | E(DIHE)=143.288 E(IMPR)=10.874 E(VDW )=123.270 E(ELEC)=180.505 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=9.271 | | 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 572635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1781.966 E(kin)=8815.476 temperature=501.090 | | Etotal =-10597.443 grad(E)=36.004 E(BOND)=2804.456 E(ANGL)=2425.884 | | E(DIHE)=1937.429 E(IMPR)=206.371 E(VDW )=636.355 E(ELEC)=-18701.769 | | E(HARM)=0.000 E(CDIH)=13.818 E(NCS )=0.000 E(NOE )=80.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1568.578 E(kin)=8862.102 temperature=503.740 | | Etotal =-10430.680 grad(E)=35.989 E(BOND)=2858.710 E(ANGL)=2430.204 | | E(DIHE)=1948.532 E(IMPR)=196.149 E(VDW )=586.896 E(ELEC)=-18539.945 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=70.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.459 E(kin)=84.730 temperature=4.816 | | Etotal =163.618 grad(E)=0.523 E(BOND)=65.104 E(ANGL)=51.032 | | E(DIHE)=6.892 E(IMPR)=9.936 E(VDW )=24.713 E(ELEC)=126.416 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=4.363 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1003.612 E(kin)=8830.477 temperature=501.943 | | Etotal =-9834.089 grad(E)=36.545 E(BOND)=2948.756 E(ANGL)=2386.351 | | E(DIHE)=2091.671 E(IMPR)=180.053 E(VDW )=617.623 E(ELEC)=-18140.412 | | E(HARM)=0.000 E(CDIH)=19.149 E(NCS )=0.000 E(NOE )=62.720 | | 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 200 steps ----------------------- | E(kin)+E(total)=409.944 E(kin)=103.020 temperature=5.856 | | Etotal =439.475 grad(E)=0.585 E(BOND)=102.204 E(ANGL)=73.319 | | E(DIHE)=149.131 E(IMPR)=14.132 E(VDW )=108.922 E(ELEC)=285.729 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1827.225 E(kin)=8837.220 temperature=502.326 | | Etotal =-10664.445 grad(E)=35.515 E(BOND)=2812.921 E(ANGL)=2395.462 | | E(DIHE)=1968.493 E(IMPR)=206.455 E(VDW )=709.491 E(ELEC)=-18869.765 | | E(HARM)=0.000 E(CDIH)=33.627 E(NCS )=0.000 E(NOE )=78.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.167 E(kin)=8801.335 temperature=500.286 | | Etotal =-10573.503 grad(E)=35.807 E(BOND)=2836.769 E(ANGL)=2438.394 | | E(DIHE)=1959.482 E(IMPR)=206.166 E(VDW )=679.139 E(ELEC)=-18788.640 | | E(HARM)=0.000 E(CDIH)=20.060 E(NCS )=0.000 E(NOE )=75.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.667 E(kin)=62.497 temperature=3.552 | | Etotal =70.071 grad(E)=0.404 E(BOND)=58.895 E(ANGL)=52.280 | | E(DIHE)=10.706 E(IMPR)=5.499 E(VDW )=21.553 E(ELEC)=52.032 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=5.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1157.323 E(kin)=8824.648 temperature=501.611 | | Etotal =-9981.972 grad(E)=36.398 E(BOND)=2926.358 E(ANGL)=2396.760 | | E(DIHE)=2065.233 E(IMPR)=185.276 E(VDW )=629.926 E(ELEC)=-18270.057 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=65.201 | | 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 250 steps ----------------------- | E(kin)+E(total)=478.616 E(kin)=96.992 temperature=5.513 | | Etotal =492.920 grad(E)=0.627 E(BOND)=105.152 E(ANGL)=72.668 | | E(DIHE)=143.564 E(IMPR)=16.581 E(VDW )=100.943 E(ELEC)=364.810 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=10.194 | | 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 587499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1954.405 E(kin)=8764.034 temperature=498.166 | | Etotal =-10718.439 grad(E)=35.741 E(BOND)=2837.730 E(ANGL)=2345.244 | | E(DIHE)=1975.222 E(IMPR)=200.039 E(VDW )=716.369 E(ELEC)=-18899.705 | | E(HARM)=0.000 E(CDIH)=17.482 E(NCS )=0.000 E(NOE )=89.180 | | 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)=-1907.873 E(kin)=8809.807 temperature=500.768 | | Etotal =-10717.681 grad(E)=35.717 E(BOND)=2817.628 E(ANGL)=2408.818 | | E(DIHE)=1980.512 E(IMPR)=195.871 E(VDW )=704.503 E(ELEC)=-18926.791 | | E(HARM)=0.000 E(CDIH)=20.777 E(NCS )=0.000 E(NOE )=81.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.689 E(kin)=48.819 temperature=2.775 | | Etotal =74.150 grad(E)=0.272 E(BOND)=42.290 E(ANGL)=56.601 | | E(DIHE)=12.016 E(IMPR)=6.225 E(VDW )=9.246 E(ELEC)=32.759 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=10.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1282.415 E(kin)=8822.175 temperature=501.471 | | Etotal =-10104.590 grad(E)=36.284 E(BOND)=2908.237 E(ANGL)=2398.770 | | E(DIHE)=2051.113 E(IMPR)=187.042 E(VDW )=642.356 E(ELEC)=-18379.513 | | E(HARM)=0.000 E(CDIH)=19.572 E(NCS )=0.000 E(NOE )=67.834 | | 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 300 steps ----------------------- | E(kin)+E(total)=519.392 E(kin)=90.925 temperature=5.168 | | Etotal =527.795 grad(E)=0.636 E(BOND)=105.613 E(ANGL)=70.389 | | E(DIHE)=134.895 E(IMPR)=15.848 E(VDW )=96.322 E(ELEC)=413.505 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=11.781 | | 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 596350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2049.630 E(kin)=8880.281 temperature=504.774 | | Etotal =-10929.910 grad(E)=35.245 E(BOND)=2775.220 E(ANGL)=2296.089 | | E(DIHE)=1950.594 E(IMPR)=185.263 E(VDW )=592.712 E(ELEC)=-18813.923 | | E(HARM)=0.000 E(CDIH)=18.092 E(NCS )=0.000 E(NOE )=66.043 | | 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)=-1998.733 E(kin)=8810.578 temperature=500.812 | | Etotal =-10809.312 grad(E)=35.600 E(BOND)=2799.914 E(ANGL)=2383.309 | | E(DIHE)=1975.242 E(IMPR)=186.449 E(VDW )=703.102 E(ELEC)=-18941.792 | | E(HARM)=0.000 E(CDIH)=19.663 E(NCS )=0.000 E(NOE )=64.801 | | 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)=20.697 E(kin)=43.928 temperature=2.497 | | Etotal =48.375 grad(E)=0.246 E(BOND)=37.046 E(ANGL)=44.894 | | E(DIHE)=14.873 E(IMPR)=9.495 E(VDW )=43.983 E(ELEC)=49.717 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=6.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1384.746 E(kin)=8820.518 temperature=501.377 | | Etotal =-10205.264 grad(E)=36.186 E(BOND)=2892.762 E(ANGL)=2396.561 | | E(DIHE)=2040.274 E(IMPR)=186.957 E(VDW )=651.034 E(ELEC)=-18459.838 | | E(HARM)=0.000 E(CDIH)=19.585 E(NCS )=0.000 E(NOE )=67.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=542.329 E(kin)=85.898 temperature=4.883 | | Etotal =547.648 grad(E)=0.643 E(BOND)=105.799 E(ANGL)=67.557 | | E(DIHE)=127.803 E(IMPR)=15.106 E(VDW )=93.171 E(ELEC)=430.844 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=11.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2145.119 E(kin)=8789.142 temperature=499.593 | | Etotal =-10934.261 grad(E)=35.347 E(BOND)=2721.578 E(ANGL)=2379.412 | | E(DIHE)=1930.152 E(IMPR)=195.916 E(VDW )=619.418 E(ELEC)=-18876.411 | | E(HARM)=0.000 E(CDIH)=30.339 E(NCS )=0.000 E(NOE )=65.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.192 E(kin)=8805.597 temperature=500.528 | | Etotal =-10886.789 grad(E)=35.510 E(BOND)=2793.596 E(ANGL)=2378.587 | | E(DIHE)=1926.448 E(IMPR)=183.350 E(VDW )=597.748 E(ELEC)=-18859.978 | | E(HARM)=0.000 E(CDIH)=22.439 E(NCS )=0.000 E(NOE )=71.022 | | 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)=62.612 E(kin)=54.116 temperature=3.076 | | Etotal =80.848 grad(E)=0.189 E(BOND)=41.397 E(ANGL)=39.684 | | E(DIHE)=11.680 E(IMPR)=6.474 E(VDW )=20.595 E(ELEC)=58.059 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=5.500 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1471.802 E(kin)=8818.653 temperature=501.271 | | Etotal =-10290.455 grad(E)=36.102 E(BOND)=2880.366 E(ANGL)=2394.314 | | E(DIHE)=2026.046 E(IMPR)=186.506 E(VDW )=644.373 E(ELEC)=-18509.856 | | E(HARM)=0.000 E(CDIH)=19.942 E(NCS )=0.000 E(NOE )=67.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=557.581 E(kin)=82.744 temperature=4.703 | | Etotal =560.400 grad(E)=0.645 E(BOND)=105.281 E(ANGL)=65.005 | | E(DIHE)=125.403 E(IMPR)=14.364 E(VDW )=89.215 E(ELEC)=424.684 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=10.737 | | 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 613743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2228.806 E(kin)=8778.005 temperature=498.960 | | Etotal =-11006.811 grad(E)=35.435 E(BOND)=2767.617 E(ANGL)=2374.130 | | E(DIHE)=1952.462 E(IMPR)=199.480 E(VDW )=592.755 E(ELEC)=-18983.928 | | E(HARM)=0.000 E(CDIH)=22.878 E(NCS )=0.000 E(NOE )=67.795 | | 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)=-2149.816 E(kin)=8807.631 temperature=500.644 | | Etotal =-10957.448 grad(E)=35.401 E(BOND)=2771.394 E(ANGL)=2383.365 | | E(DIHE)=1944.130 E(IMPR)=187.654 E(VDW )=631.996 E(ELEC)=-18963.956 | | E(HARM)=0.000 E(CDIH)=23.179 E(NCS )=0.000 E(NOE )=64.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.307 E(kin)=40.867 temperature=2.323 | | Etotal =61.998 grad(E)=0.180 E(BOND)=38.661 E(ANGL)=32.397 | | E(DIHE)=7.328 E(IMPR)=5.781 E(VDW )=16.650 E(ELEC)=67.962 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1547.137 E(kin)=8817.428 temperature=501.201 | | Etotal =-10364.565 grad(E)=36.024 E(BOND)=2868.258 E(ANGL)=2393.098 | | E(DIHE)=2016.944 E(IMPR)=186.634 E(VDW )=642.998 E(ELEC)=-18560.311 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=67.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=567.402 E(kin)=79.268 temperature=4.506 | | Etotal =568.788 grad(E)=0.649 E(BOND)=105.790 E(ANGL)=62.327 | | E(DIHE)=121.026 E(IMPR)=13.684 E(VDW )=84.385 E(ELEC)=425.672 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=10.308 | | 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 622642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2335.058 E(kin)=8847.559 temperature=502.914 | | Etotal =-11182.618 grad(E)=35.527 E(BOND)=2741.277 E(ANGL)=2288.573 | | E(DIHE)=1927.437 E(IMPR)=196.876 E(VDW )=626.728 E(ELEC)=-19063.081 | | E(HARM)=0.000 E(CDIH)=34.502 E(NCS )=0.000 E(NOE )=65.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.345 E(kin)=8810.928 temperature=500.831 | | Etotal =-11099.273 grad(E)=35.312 E(BOND)=2761.584 E(ANGL)=2350.702 | | E(DIHE)=1948.133 E(IMPR)=191.573 E(VDW )=610.748 E(ELEC)=-19051.441 | | E(HARM)=0.000 E(CDIH)=22.746 E(NCS )=0.000 E(NOE )=66.681 | | 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)=35.861 E(kin)=43.704 temperature=2.484 | | Etotal =53.517 grad(E)=0.212 E(BOND)=35.565 E(ANGL)=39.154 | | E(DIHE)=12.663 E(IMPR)=3.776 E(VDW )=28.529 E(ELEC)=41.833 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1621.258 E(kin)=8816.778 temperature=501.164 | | Etotal =-10438.036 grad(E)=35.953 E(BOND)=2857.591 E(ANGL)=2388.858 | | E(DIHE)=2010.063 E(IMPR)=187.127 E(VDW )=639.773 E(ELEC)=-18609.424 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=67.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=582.516 E(kin)=76.484 temperature=4.348 | | Etotal =583.126 grad(E)=0.655 E(BOND)=105.938 E(ANGL)=61.735 | | E(DIHE)=116.725 E(IMPR)=13.121 E(VDW )=81.140 E(ELEC)=430.070 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=10.002 | | 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 631234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2201.355 E(kin)=8696.679 temperature=494.337 | | Etotal =-10898.035 grad(E)=35.497 E(BOND)=2773.502 E(ANGL)=2459.574 | | E(DIHE)=1928.041 E(IMPR)=193.349 E(VDW )=632.087 E(ELEC)=-18963.883 | | E(HARM)=0.000 E(CDIH)=20.637 E(NCS )=0.000 E(NOE )=58.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2331.158 E(kin)=8776.033 temperature=498.848 | | Etotal =-11107.191 grad(E)=35.348 E(BOND)=2760.258 E(ANGL)=2339.913 | | E(DIHE)=1926.017 E(IMPR)=198.219 E(VDW )=644.852 E(ELEC)=-19073.368 | | E(HARM)=0.000 E(CDIH)=23.658 E(NCS )=0.000 E(NOE )=73.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.903 E(kin)=47.283 temperature=2.688 | | Etotal =87.504 grad(E)=0.186 E(BOND)=46.775 E(ANGL)=43.925 | | E(DIHE)=9.846 E(IMPR)=6.640 E(VDW )=39.832 E(ELEC)=103.301 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=9.242 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1685.794 E(kin)=8813.074 temperature=500.953 | | Etotal =-10498.868 grad(E)=35.898 E(BOND)=2848.742 E(ANGL)=2384.409 | | E(DIHE)=2002.423 E(IMPR)=188.136 E(VDW )=640.235 E(ELEC)=-18651.601 | | E(HARM)=0.000 E(CDIH)=20.829 E(NCS )=0.000 E(NOE )=67.960 | | 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 550 steps ----------------------- | E(kin)+E(total)=591.963 E(kin)=75.223 temperature=4.276 | | Etotal =588.919 grad(E)=0.651 E(BOND)=105.757 E(ANGL)=61.953 | | E(DIHE)=113.925 E(IMPR)=13.064 E(VDW )=78.304 E(ELEC)=432.325 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=10.076 | | 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 639785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2344.564 E(kin)=8833.103 temperature=502.092 | | Etotal =-11177.667 grad(E)=35.150 E(BOND)=2665.015 E(ANGL)=2462.988 | | E(DIHE)=1918.612 E(IMPR)=206.109 E(VDW )=630.412 E(ELEC)=-19157.561 | | E(HARM)=0.000 E(CDIH)=26.217 E(NCS )=0.000 E(NOE )=70.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.971 E(kin)=8817.433 temperature=501.201 | | Etotal =-11063.404 grad(E)=35.408 E(BOND)=2777.230 E(ANGL)=2396.642 | | E(DIHE)=1915.249 E(IMPR)=192.458 E(VDW )=617.058 E(ELEC)=-19050.218 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=67.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.660 E(kin)=44.022 temperature=2.502 | | Etotal =77.296 grad(E)=0.296 E(BOND)=55.769 E(ANGL)=27.460 | | E(DIHE)=14.616 E(IMPR)=6.849 E(VDW )=31.586 E(ELEC)=61.989 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=8.691 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1732.475 E(kin)=8813.437 temperature=500.974 | | Etotal =-10545.913 grad(E)=35.857 E(BOND)=2842.783 E(ANGL)=2385.428 | | E(DIHE)=1995.158 E(IMPR)=188.496 E(VDW )=638.303 E(ELEC)=-18684.819 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=67.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=587.764 E(kin)=73.143 temperature=4.158 | | Etotal =585.462 grad(E)=0.644 E(BOND)=104.414 E(ANGL)=59.938 | | E(DIHE)=111.783 E(IMPR)=12.720 E(VDW )=75.794 E(ELEC)=428.704 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2271.255 E(kin)=8777.812 temperature=498.949 | | Etotal =-11049.066 grad(E)=35.230 E(BOND)=2725.743 E(ANGL)=2449.725 | | E(DIHE)=1951.658 E(IMPR)=196.974 E(VDW )=495.811 E(ELEC)=-18987.987 | | E(HARM)=0.000 E(CDIH)=33.373 E(NCS )=0.000 E(NOE )=85.637 | | 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)=-2298.331 E(kin)=8784.920 temperature=499.353 | | Etotal =-11083.251 grad(E)=35.351 E(BOND)=2760.350 E(ANGL)=2421.109 | | E(DIHE)=1926.869 E(IMPR)=202.334 E(VDW )=570.410 E(ELEC)=-19054.318 | | E(HARM)=0.000 E(CDIH)=23.127 E(NCS )=0.000 E(NOE )=66.869 | | 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)=29.295 E(kin)=42.885 temperature=2.438 | | Etotal =49.219 grad(E)=0.250 E(BOND)=48.880 E(ANGL)=34.087 | | E(DIHE)=11.330 E(IMPR)=5.522 E(VDW )=48.516 E(ELEC)=58.502 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=7.735 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1776.003 E(kin)=8811.244 temperature=500.849 | | Etotal =-10587.247 grad(E)=35.818 E(BOND)=2836.442 E(ANGL)=2388.173 | | E(DIHE)=1989.905 E(IMPR)=189.560 E(VDW )=633.081 E(ELEC)=-18713.242 | | E(HARM)=0.000 E(CDIH)=20.997 E(NCS )=0.000 E(NOE )=67.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=584.546 E(kin)=71.677 temperature=4.074 | | Etotal =580.592 grad(E)=0.637 E(BOND)=103.586 E(ANGL)=59.127 | | E(DIHE)=108.974 E(IMPR)=12.856 E(VDW )=76.232 E(ELEC)=423.801 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=9.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2350.081 E(kin)=8819.950 temperature=501.344 | | Etotal =-11170.031 grad(E)=35.522 E(BOND)=2763.536 E(ANGL)=2377.520 | | E(DIHE)=1930.432 E(IMPR)=178.938 E(VDW )=493.854 E(ELEC)=-18999.978 | | E(HARM)=0.000 E(CDIH)=23.021 E(NCS )=0.000 E(NOE )=62.645 | | 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)=-2328.572 E(kin)=8808.887 temperature=500.715 | | Etotal =-11137.459 grad(E)=35.318 E(BOND)=2756.133 E(ANGL)=2361.420 | | E(DIHE)=1941.526 E(IMPR)=194.988 E(VDW )=526.286 E(ELEC)=-19005.762 | | E(HARM)=0.000 E(CDIH)=21.414 E(NCS )=0.000 E(NOE )=66.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.543 E(kin)=37.636 temperature=2.139 | | Etotal =51.354 grad(E)=0.241 E(BOND)=52.305 E(ANGL)=35.646 | | E(DIHE)=6.514 E(IMPR)=7.546 E(VDW )=33.858 E(ELEC)=32.099 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=10.860 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1815.472 E(kin)=8811.076 temperature=500.840 | | Etotal =-10626.547 grad(E)=35.783 E(BOND)=2830.706 E(ANGL)=2386.262 | | E(DIHE)=1986.449 E(IMPR)=189.948 E(VDW )=625.452 E(ELEC)=-18734.136 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=67.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=581.092 E(kin)=69.801 temperature=3.968 | | Etotal =577.302 grad(E)=0.630 E(BOND)=102.892 E(ANGL)=58.177 | | E(DIHE)=105.761 E(IMPR)=12.629 E(VDW )=78.959 E(ELEC)=415.364 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2461.814 E(kin)=8857.786 temperature=503.495 | | Etotal =-11319.601 grad(E)=35.141 E(BOND)=2731.406 E(ANGL)=2393.341 | | E(DIHE)=1940.041 E(IMPR)=206.003 E(VDW )=550.278 E(ELEC)=-19216.027 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=59.420 | | 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)=-2412.794 E(kin)=8810.800 temperature=500.824 | | Etotal =-11223.594 grad(E)=35.164 E(BOND)=2741.689 E(ANGL)=2368.761 | | E(DIHE)=1926.167 E(IMPR)=190.733 E(VDW )=499.175 E(ELEC)=-19043.208 | | E(HARM)=0.000 E(CDIH)=21.369 E(NCS )=0.000 E(NOE )=71.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.234 E(kin)=37.195 temperature=2.114 | | Etotal =45.467 grad(E)=0.173 E(BOND)=41.393 E(ANGL)=39.857 | | E(DIHE)=7.068 E(IMPR)=6.374 E(VDW )=20.235 E(ELEC)=64.512 | | E(HARM)=0.000 E(CDIH)=4.102 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1855.293 E(kin)=8811.057 temperature=500.839 | | Etotal =-10666.351 grad(E)=35.741 E(BOND)=2824.771 E(ANGL)=2385.095 | | E(DIHE)=1982.431 E(IMPR)=190.000 E(VDW )=617.034 E(ELEC)=-18754.741 | | E(HARM)=0.000 E(CDIH)=21.050 E(NCS )=0.000 E(NOE )=68.010 | | 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 750 steps ----------------------- | E(kin)+E(total)=580.867 E(kin)=68.115 temperature=3.872 | | Etotal =577.388 grad(E)=0.630 E(BOND)=102.412 E(ANGL)=57.305 | | E(DIHE)=103.291 E(IMPR)=12.313 E(VDW )=82.694 E(ELEC)=408.958 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=9.801 | | 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 666455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2461.453 E(kin)=8730.345 temperature=496.251 | | Etotal =-11191.799 grad(E)=35.624 E(BOND)=2800.236 E(ANGL)=2406.400 | | E(DIHE)=1914.434 E(IMPR)=185.816 E(VDW )=514.083 E(ELEC)=-19098.700 | | E(HARM)=0.000 E(CDIH)=28.160 E(NCS )=0.000 E(NOE )=57.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2527.002 E(kin)=8793.485 temperature=499.840 | | Etotal =-11320.487 grad(E)=35.040 E(BOND)=2730.539 E(ANGL)=2365.815 | | E(DIHE)=1921.579 E(IMPR)=194.100 E(VDW )=533.339 E(ELEC)=-19151.880 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=65.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.957 E(kin)=45.717 temperature=2.599 | | Etotal =57.687 grad(E)=0.207 E(BOND)=42.768 E(ANGL)=42.216 | | E(DIHE)=10.026 E(IMPR)=6.740 E(VDW )=15.721 E(ELEC)=61.294 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=5.922 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1897.275 E(kin)=8809.959 temperature=500.776 | | Etotal =-10707.234 grad(E)=35.697 E(BOND)=2818.882 E(ANGL)=2383.890 | | E(DIHE)=1978.627 E(IMPR)=190.257 E(VDW )=611.803 E(ELEC)=-18779.562 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=585.523 E(kin)=67.070 temperature=3.812 | | Etotal =581.223 grad(E)=0.635 E(BOND)=102.310 E(ANGL)=56.673 | | E(DIHE)=101.122 E(IMPR)=12.082 E(VDW )=82.685 E(ELEC)=407.762 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2499.779 E(kin)=8784.205 temperature=499.312 | | Etotal =-11283.984 grad(E)=35.349 E(BOND)=2727.940 E(ANGL)=2358.410 | | E(DIHE)=1925.226 E(IMPR)=185.641 E(VDW )=414.265 E(ELEC)=-18980.949 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=66.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.603 E(kin)=8802.622 temperature=500.359 | | Etotal =-11272.225 grad(E)=35.103 E(BOND)=2730.346 E(ANGL)=2358.000 | | E(DIHE)=1919.150 E(IMPR)=185.537 E(VDW )=431.872 E(ELEC)=-18977.729 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=59.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.771 E(kin)=48.161 temperature=2.738 | | Etotal =55.834 grad(E)=0.291 E(BOND)=31.788 E(ANGL)=36.368 | | E(DIHE)=7.550 E(IMPR)=4.055 E(VDW )=40.891 E(ELEC)=62.732 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=7.134 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1930.942 E(kin)=8809.527 temperature=500.752 | | Etotal =-10740.469 grad(E)=35.662 E(BOND)=2813.674 E(ANGL)=2382.367 | | E(DIHE)=1975.129 E(IMPR)=189.979 E(VDW )=601.219 E(ELEC)=-18791.219 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=67.365 | | 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 850 steps ----------------------- | E(kin)+E(total)=583.829 E(kin)=66.130 temperature=3.759 | | Etotal =579.487 grad(E)=0.636 E(BOND)=101.710 E(ANGL)=56.016 | | E(DIHE)=99.112 E(IMPR)=11.814 E(VDW )=91.244 E(ELEC)=398.616 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=9.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2445.236 E(kin)=8776.553 temperature=498.878 | | Etotal =-11221.789 grad(E)=35.576 E(BOND)=2815.619 E(ANGL)=2343.951 | | E(DIHE)=1919.828 E(IMPR)=199.730 E(VDW )=380.770 E(ELEC)=-18960.184 | | E(HARM)=0.000 E(CDIH)=21.267 E(NCS )=0.000 E(NOE )=57.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.831 E(kin)=8790.223 temperature=499.655 | | Etotal =-11265.054 grad(E)=35.124 E(BOND)=2733.837 E(ANGL)=2378.383 | | E(DIHE)=1908.777 E(IMPR)=196.506 E(VDW )=421.574 E(ELEC)=-18990.433 | | E(HARM)=0.000 E(CDIH)=19.454 E(NCS )=0.000 E(NOE )=66.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.401 E(kin)=47.665 temperature=2.709 | | Etotal =55.226 grad(E)=0.326 E(BOND)=40.859 E(ANGL)=39.882 | | E(DIHE)=9.720 E(IMPR)=8.203 E(VDW )=31.597 E(ELEC)=53.107 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1961.158 E(kin)=8808.455 temperature=500.691 | | Etotal =-10769.613 grad(E)=35.633 E(BOND)=2809.238 E(ANGL)=2382.146 | | E(DIHE)=1971.443 E(IMPR)=190.342 E(VDW )=591.239 E(ELEC)=-18802.287 | | E(HARM)=0.000 E(CDIH)=20.931 E(NCS )=0.000 E(NOE )=67.336 | | 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 900 steps ----------------------- | E(kin)+E(total)=580.938 E(kin)=65.391 temperature=3.717 | | Etotal =575.984 grad(E)=0.635 E(BOND)=100.982 E(ANGL)=55.251 | | E(DIHE)=97.539 E(IMPR)=11.739 E(VDW )=98.039 E(ELEC)=390.265 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=9.523 | | 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 676494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2606.340 E(kin)=8783.121 temperature=499.251 | | Etotal =-11389.461 grad(E)=35.263 E(BOND)=2783.042 E(ANGL)=2340.016 | | E(DIHE)=1906.707 E(IMPR)=200.320 E(VDW )=451.626 E(ELEC)=-19184.761 | | E(HARM)=0.000 E(CDIH)=23.496 E(NCS )=0.000 E(NOE )=90.092 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2580.118 E(kin)=8815.922 temperature=501.115 | | Etotal =-11396.040 grad(E)=35.000 E(BOND)=2720.587 E(ANGL)=2352.895 | | E(DIHE)=1907.780 E(IMPR)=199.457 E(VDW )=430.515 E(ELEC)=-19095.380 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=66.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.268 E(kin)=44.665 temperature=2.539 | | Etotal =53.527 grad(E)=0.275 E(BOND)=42.321 E(ANGL)=34.217 | | E(DIHE)=7.177 E(IMPR)=4.077 E(VDW )=31.832 E(ELEC)=75.031 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=10.125 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1993.735 E(kin)=8808.848 temperature=500.713 | | Etotal =-10802.582 grad(E)=35.599 E(BOND)=2804.572 E(ANGL)=2380.606 | | E(DIHE)=1968.092 E(IMPR)=190.821 E(VDW )=582.779 E(ELEC)=-18817.713 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=67.307 | | 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 950 steps ----------------------- | E(kin)+E(total)=582.224 E(kin)=64.488 temperature=3.666 | | Etotal =577.939 grad(E)=0.637 E(BOND)=100.732 E(ANGL)=54.738 | | E(DIHE)=96.010 E(IMPR)=11.643 E(VDW )=102.211 E(ELEC)=385.837 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=9.556 | | 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 678398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2658.908 E(kin)=8722.626 temperature=495.812 | | Etotal =-11381.534 grad(E)=34.868 E(BOND)=2728.591 E(ANGL)=2365.922 | | E(DIHE)=1926.822 E(IMPR)=189.678 E(VDW )=357.420 E(ELEC)=-19026.360 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=58.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.558 E(kin)=8800.248 temperature=500.224 | | Etotal =-11442.806 grad(E)=34.933 E(BOND)=2709.333 E(ANGL)=2346.337 | | E(DIHE)=1914.574 E(IMPR)=193.914 E(VDW )=422.867 E(ELEC)=-19122.446 | | E(HARM)=0.000 E(CDIH)=20.525 E(NCS )=0.000 E(NOE )=72.090 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.073 E(kin)=49.919 temperature=2.838 | | Etotal =50.872 grad(E)=0.256 E(BOND)=42.557 E(ANGL)=36.733 | | E(DIHE)=15.926 E(IMPR)=7.626 E(VDW )=81.599 E(ELEC)=86.454 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=8.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2026.176 E(kin)=8808.418 temperature=500.689 | | Etotal =-10834.594 grad(E)=35.566 E(BOND)=2799.810 E(ANGL)=2378.893 | | E(DIHE)=1965.416 E(IMPR)=190.976 E(VDW )=574.784 E(ELEC)=-18832.949 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=67.546 | | 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 1000 steps ----------------------- | E(kin)+E(total)=584.859 E(kin)=63.866 temperature=3.630 | | Etotal =580.441 grad(E)=0.640 E(BOND)=100.802 E(ANGL)=54.495 | | E(DIHE)=94.370 E(IMPR)=11.495 E(VDW )=107.109 E(ELEC)=382.376 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2636.269 E(kin)=8820.382 temperature=501.369 | | Etotal =-11456.651 grad(E)=34.683 E(BOND)=2668.668 E(ANGL)=2356.567 | | E(DIHE)=1873.945 E(IMPR)=189.850 E(VDW )=330.802 E(ELEC)=-18967.036 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=80.800 | | 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)=-2586.509 E(kin)=8795.805 temperature=499.972 | | Etotal =-11382.314 grad(E)=34.998 E(BOND)=2709.547 E(ANGL)=2353.844 | | E(DIHE)=1891.350 E(IMPR)=191.613 E(VDW )=358.237 E(ELEC)=-18981.434 | | E(HARM)=0.000 E(CDIH)=23.413 E(NCS )=0.000 E(NOE )=71.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.951 E(kin)=52.539 temperature=2.986 | | Etotal =62.919 grad(E)=0.281 E(BOND)=50.243 E(ANGL)=36.719 | | E(DIHE)=21.190 E(IMPR)=3.899 E(VDW )=40.950 E(ELEC)=41.561 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2052.858 E(kin)=8807.817 temperature=500.655 | | Etotal =-10860.676 grad(E)=35.539 E(BOND)=2795.512 E(ANGL)=2377.700 | | E(DIHE)=1961.889 E(IMPR)=191.006 E(VDW )=564.472 E(ELEC)=-18840.020 | | E(HARM)=0.000 E(CDIH)=21.049 E(NCS )=0.000 E(NOE )=67.716 | | 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 1050 steps ----------------------- | E(kin)+E(total)=583.170 E(kin)=63.430 temperature=3.605 | | Etotal =578.500 grad(E)=0.639 E(BOND)=100.831 E(ANGL)=54.046 | | E(DIHE)=93.551 E(IMPR)=11.251 E(VDW )=114.598 E(ELEC)=374.608 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2616.336 E(kin)=8769.465 temperature=498.475 | | Etotal =-11385.802 grad(E)=34.886 E(BOND)=2693.128 E(ANGL)=2450.081 | | E(DIHE)=1876.352 E(IMPR)=211.695 E(VDW )=359.737 E(ELEC)=-19062.299 | | E(HARM)=0.000 E(CDIH)=27.690 E(NCS )=0.000 E(NOE )=57.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.651 E(kin)=8792.462 temperature=499.782 | | Etotal =-11384.113 grad(E)=34.988 E(BOND)=2705.487 E(ANGL)=2372.246 | | E(DIHE)=1894.441 E(IMPR)=195.304 E(VDW )=350.082 E(ELEC)=-18987.583 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=65.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.495 E(kin)=45.953 temperature=2.612 | | Etotal =49.650 grad(E)=0.208 E(BOND)=44.333 E(ANGL)=44.462 | | E(DIHE)=13.936 E(IMPR)=9.194 E(VDW )=24.184 E(ELEC)=52.103 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2077.349 E(kin)=8807.119 temperature=500.615 | | Etotal =-10884.468 grad(E)=35.514 E(BOND)=2791.420 E(ANGL)=2377.452 | | E(DIHE)=1958.823 E(IMPR)=191.202 E(VDW )=554.727 E(ELEC)=-18846.727 | | E(HARM)=0.000 E(CDIH)=21.037 E(NCS )=0.000 E(NOE )=67.598 | | 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 1100 steps ----------------------- | E(kin)+E(total)=580.746 E(kin)=62.822 temperature=3.571 | | Etotal =575.717 grad(E)=0.636 E(BOND)=100.726 E(ANGL)=53.659 | | E(DIHE)=92.521 E(IMPR)=11.202 E(VDW )=120.650 E(ELEC)=367.451 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=9.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2494.102 E(kin)=8771.874 temperature=498.612 | | Etotal =-11265.976 grad(E)=35.071 E(BOND)=2675.125 E(ANGL)=2464.108 | | E(DIHE)=1851.902 E(IMPR)=195.800 E(VDW )=431.002 E(ELEC)=-18972.127 | | E(HARM)=0.000 E(CDIH)=23.075 E(NCS )=0.000 E(NOE )=65.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.831 E(kin)=8782.621 temperature=499.222 | | Etotal =-11326.452 grad(E)=34.987 E(BOND)=2697.958 E(ANGL)=2404.632 | | E(DIHE)=1875.383 E(IMPR)=205.404 E(VDW )=371.933 E(ELEC)=-18976.982 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=71.796 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.596 E(kin)=36.713 temperature=2.087 | | Etotal =50.041 grad(E)=0.201 E(BOND)=37.007 E(ANGL)=35.079 | | E(DIHE)=9.845 E(IMPR)=6.049 E(VDW )=28.102 E(ELEC)=41.700 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2097.631 E(kin)=8806.054 temperature=500.554 | | Etotal =-10903.685 grad(E)=35.491 E(BOND)=2787.357 E(ANGL)=2378.634 | | E(DIHE)=1955.195 E(IMPR)=191.819 E(VDW )=546.779 E(ELEC)=-18852.391 | | E(HARM)=0.000 E(CDIH)=21.141 E(NCS )=0.000 E(NOE )=67.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=575.949 E(kin)=62.118 temperature=3.531 | | Etotal =570.327 grad(E)=0.633 E(BOND)=100.635 E(ANGL)=53.276 | | E(DIHE)=92.096 E(IMPR)=11.402 E(VDW )=123.885 E(ELEC)=360.460 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2399.710 E(kin)=8864.964 temperature=503.903 | | Etotal =-11264.674 grad(E)=35.243 E(BOND)=2727.611 E(ANGL)=2415.119 | | E(DIHE)=1890.383 E(IMPR)=191.396 E(VDW )=404.682 E(ELEC)=-18984.453 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=68.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2479.928 E(kin)=8787.475 temperature=499.498 | | Etotal =-11267.403 grad(E)=35.017 E(BOND)=2713.469 E(ANGL)=2423.557 | | E(DIHE)=1883.113 E(IMPR)=193.816 E(VDW )=352.829 E(ELEC)=-18919.254 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=65.762 | | 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)=39.617 E(kin)=50.498 temperature=2.870 | | Etotal =65.684 grad(E)=0.301 E(BOND)=43.882 E(ANGL)=39.416 | | E(DIHE)=14.934 E(IMPR)=5.837 E(VDW )=64.355 E(ELEC)=65.880 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=3.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2113.560 E(kin)=8805.280 temperature=500.510 | | Etotal =-10918.840 grad(E)=35.471 E(BOND)=2784.278 E(ANGL)=2380.506 | | E(DIHE)=1952.192 E(IMPR)=191.902 E(VDW )=538.698 E(ELEC)=-18855.177 | | E(HARM)=0.000 E(CDIH)=21.064 E(NCS )=0.000 E(NOE )=67.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=569.031 E(kin)=61.789 temperature=3.512 | | Etotal =563.189 grad(E)=0.630 E(BOND)=100.018 E(ANGL)=53.529 | | E(DIHE)=91.352 E(IMPR)=11.232 E(VDW )=127.995 E(ELEC)=353.379 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=9.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2664.754 E(kin)=8819.232 temperature=501.303 | | Etotal =-11483.986 grad(E)=34.731 E(BOND)=2677.962 E(ANGL)=2375.954 | | E(DIHE)=1854.336 E(IMPR)=190.590 E(VDW )=405.628 E(ELEC)=-19063.240 | | E(HARM)=0.000 E(CDIH)=31.983 E(NCS )=0.000 E(NOE )=42.802 | | 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)=-2588.058 E(kin)=8826.509 temperature=501.717 | | Etotal =-11414.567 grad(E)=34.972 E(BOND)=2711.040 E(ANGL)=2411.316 | | E(DIHE)=1883.625 E(IMPR)=188.120 E(VDW )=413.525 E(ELEC)=-19103.379 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=60.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.130 E(kin)=57.520 temperature=3.270 | | Etotal =82.697 grad(E)=0.440 E(BOND)=47.214 E(ANGL)=52.144 | | E(DIHE)=14.786 E(IMPR)=2.753 E(VDW )=27.798 E(ELEC)=66.507 | | E(HARM)=0.000 E(CDIH)=5.413 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2132.540 E(kin)=8806.129 temperature=500.559 | | Etotal =-10938.669 grad(E)=35.451 E(BOND)=2781.348 E(ANGL)=2381.738 | | E(DIHE)=1949.449 E(IMPR)=191.751 E(VDW )=533.691 E(ELEC)=-18865.105 | | E(HARM)=0.000 E(CDIH)=21.056 E(NCS )=0.000 E(NOE )=67.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=565.462 E(kin)=61.764 temperature=3.511 | | Etotal =560.540 grad(E)=0.631 E(BOND)=99.492 E(ANGL)=53.815 | | E(DIHE)=90.557 E(IMPR)=11.044 E(VDW )=127.906 E(ELEC)=349.892 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=9.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2594.754 E(kin)=8861.604 temperature=503.712 | | Etotal =-11456.359 grad(E)=34.534 E(BOND)=2657.517 E(ANGL)=2327.372 | | E(DIHE)=1862.980 E(IMPR)=196.068 E(VDW )=393.829 E(ELEC)=-18994.735 | | E(HARM)=0.000 E(CDIH)=33.593 E(NCS )=0.000 E(NOE )=67.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2659.912 E(kin)=8788.332 temperature=499.547 | | Etotal =-11448.244 grad(E)=34.991 E(BOND)=2701.742 E(ANGL)=2383.353 | | E(DIHE)=1853.651 E(IMPR)=196.789 E(VDW )=379.590 E(ELEC)=-19044.738 | | E(HARM)=0.000 E(CDIH)=24.747 E(NCS )=0.000 E(NOE )=56.623 | | 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)=59.714 E(kin)=54.188 temperature=3.080 | | Etotal =81.294 grad(E)=0.287 E(BOND)=48.755 E(ANGL)=52.437 | | E(DIHE)=8.239 E(IMPR)=9.659 E(VDW )=43.551 E(ELEC)=46.976 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=7.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2152.823 E(kin)=8805.445 temperature=500.520 | | Etotal =-10958.268 grad(E)=35.434 E(BOND)=2778.287 E(ANGL)=2381.800 | | E(DIHE)=1945.765 E(IMPR)=191.945 E(VDW )=527.764 E(ELEC)=-18872.014 | | E(HARM)=0.000 E(CDIH)=21.198 E(NCS )=0.000 E(NOE )=66.987 | | 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 1300 steps ----------------------- | E(kin)+E(total)=563.802 E(kin)=61.585 temperature=3.501 | | Etotal =558.549 grad(E)=0.628 E(BOND)=99.215 E(ANGL)=53.763 | | E(DIHE)=90.704 E(IMPR)=11.037 E(VDW )=129.159 E(ELEC)=344.955 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=9.523 | | 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 683641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2591.700 E(kin)=8789.019 temperature=499.586 | | Etotal =-11380.719 grad(E)=34.893 E(BOND)=2697.345 E(ANGL)=2375.167 | | E(DIHE)=1875.412 E(IMPR)=200.815 E(VDW )=356.123 E(ELEC)=-18972.058 | | E(HARM)=0.000 E(CDIH)=19.403 E(NCS )=0.000 E(NOE )=67.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2536.579 E(kin)=8794.975 temperature=499.925 | | Etotal =-11331.553 grad(E)=35.164 E(BOND)=2737.661 E(ANGL)=2406.039 | | E(DIHE)=1869.863 E(IMPR)=199.021 E(VDW )=397.546 E(ELEC)=-19033.626 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=71.085 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.266 E(kin)=53.003 temperature=3.013 | | Etotal =64.940 grad(E)=0.320 E(BOND)=43.528 E(ANGL)=49.872 | | E(DIHE)=6.165 E(IMPR)=2.741 E(VDW )=24.398 E(ELEC)=39.855 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=7.868 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2167.036 E(kin)=8805.057 temperature=500.498 | | Etotal =-10972.093 grad(E)=35.424 E(BOND)=2776.782 E(ANGL)=2382.698 | | E(DIHE)=1942.954 E(IMPR)=192.207 E(VDW )=522.941 E(ELEC)=-18877.999 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=67.138 | | 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 1350 steps ----------------------- | E(kin)+E(total)=558.048 E(kin)=61.321 temperature=3.486 | | Etotal =552.764 grad(E)=0.621 E(BOND)=98.021 E(ANGL)=53.819 | | E(DIHE)=90.163 E(IMPR)=10.925 E(VDW )=129.193 E(ELEC)=339.966 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=9.499 | | 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 683831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2673.408 E(kin)=8765.332 temperature=498.240 | | Etotal =-11438.740 grad(E)=34.965 E(BOND)=2649.948 E(ANGL)=2403.708 | | E(DIHE)=1842.417 E(IMPR)=198.956 E(VDW )=345.284 E(ELEC)=-18976.863 | | E(HARM)=0.000 E(CDIH)=23.308 E(NCS )=0.000 E(NOE )=74.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2620.073 E(kin)=8806.420 temperature=500.575 | | Etotal =-11426.493 grad(E)=35.063 E(BOND)=2725.451 E(ANGL)=2389.546 | | E(DIHE)=1854.952 E(IMPR)=198.573 E(VDW )=363.749 E(ELEC)=-19039.742 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=61.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.726 E(kin)=43.145 temperature=2.452 | | Etotal =66.388 grad(E)=0.219 E(BOND)=42.843 E(ANGL)=36.868 | | E(DIHE)=15.193 E(IMPR)=5.099 E(VDW )=23.787 E(ELEC)=42.162 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=7.301 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2183.216 E(kin)=8805.106 temperature=500.500 | | Etotal =-10988.322 grad(E)=35.411 E(BOND)=2774.949 E(ANGL)=2382.943 | | E(DIHE)=1939.811 E(IMPR)=192.434 E(VDW )=517.256 E(ELEC)=-18883.776 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=66.919 | | 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 1400 steps ----------------------- | E(kin)+E(total)=554.494 E(kin)=60.766 temperature=3.454 | | Etotal =549.458 grad(E)=0.615 E(BOND)=97.063 E(ANGL)=53.322 | | E(DIHE)=90.078 E(IMPR)=10.836 E(VDW )=130.337 E(ELEC)=335.281 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=9.498 | | 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 684210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2541.104 E(kin)=8840.854 temperature=502.532 | | Etotal =-11381.958 grad(E)=34.937 E(BOND)=2635.560 E(ANGL)=2396.991 | | E(DIHE)=1876.454 E(IMPR)=199.522 E(VDW )=461.334 E(ELEC)=-19030.026 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=59.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.912 E(kin)=8782.595 temperature=499.221 | | Etotal =-11398.507 grad(E)=34.914 E(BOND)=2713.990 E(ANGL)=2380.219 | | E(DIHE)=1857.689 E(IMPR)=193.274 E(VDW )=450.887 E(ELEC)=-19084.894 | | E(HARM)=0.000 E(CDIH)=23.983 E(NCS )=0.000 E(NOE )=66.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.853 E(kin)=48.549 temperature=2.760 | | Etotal =59.919 grad(E)=0.193 E(BOND)=50.112 E(ANGL)=41.505 | | E(DIHE)=15.527 E(IMPR)=9.726 E(VDW )=37.071 E(ELEC)=49.926 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=8.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2198.137 E(kin)=8804.329 temperature=500.456 | | Etotal =-11002.466 grad(E)=35.394 E(BOND)=2772.847 E(ANGL)=2382.849 | | E(DIHE)=1936.979 E(IMPR)=192.463 E(VDW )=514.967 E(ELEC)=-18890.711 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=66.900 | | 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 1450 steps ----------------------- | E(kin)+E(total)=550.590 E(kin)=60.525 temperature=3.440 | | Etotal =545.178 grad(E)=0.612 E(BOND)=96.471 E(ANGL)=52.960 | | E(DIHE)=89.817 E(IMPR)=10.801 E(VDW )=128.825 E(ELEC)=331.617 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=9.457 | | 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 683876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2642.732 E(kin)=8718.675 temperature=495.588 | | Etotal =-11361.407 grad(E)=35.284 E(BOND)=2738.104 E(ANGL)=2373.685 | | E(DIHE)=1836.316 E(IMPR)=186.354 E(VDW )=281.264 E(ELEC)=-18848.396 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=54.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.143 E(kin)=8807.432 temperature=500.633 | | Etotal =-11395.575 grad(E)=34.889 E(BOND)=2710.624 E(ANGL)=2378.942 | | E(DIHE)=1853.647 E(IMPR)=197.130 E(VDW )=397.757 E(ELEC)=-19012.328 | | E(HARM)=0.000 E(CDIH)=20.503 E(NCS )=0.000 E(NOE )=58.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.737 E(kin)=48.016 temperature=2.729 | | Etotal =56.419 grad(E)=0.349 E(BOND)=44.612 E(ANGL)=40.534 | | E(DIHE)=18.867 E(IMPR)=7.219 E(VDW )=51.477 E(ELEC)=79.371 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=11.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2211.137 E(kin)=8804.433 temperature=500.462 | | Etotal =-11015.570 grad(E)=35.377 E(BOND)=2770.773 E(ANGL)=2382.718 | | E(DIHE)=1934.201 E(IMPR)=192.619 E(VDW )=511.060 E(ELEC)=-18894.765 | | E(HARM)=0.000 E(CDIH)=21.216 E(NCS )=0.000 E(NOE )=66.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=545.866 E(kin)=60.153 temperature=3.419 | | Etotal =540.738 grad(E)=0.612 E(BOND)=95.852 E(ANGL)=52.598 | | E(DIHE)=89.631 E(IMPR)=10.734 E(VDW )=128.739 E(ELEC)=327.094 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=9.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2616.179 E(kin)=8837.323 temperature=502.332 | | Etotal =-11453.502 grad(E)=34.588 E(BOND)=2678.139 E(ANGL)=2315.824 | | E(DIHE)=1857.352 E(IMPR)=181.434 E(VDW )=310.393 E(ELEC)=-18878.000 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=61.185 | | 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)=-2566.449 E(kin)=8794.029 temperature=499.871 | | Etotal =-11360.479 grad(E)=34.899 E(BOND)=2704.975 E(ANGL)=2349.600 | | E(DIHE)=1855.221 E(IMPR)=188.647 E(VDW )=347.538 E(ELEC)=-18894.556 | | E(HARM)=0.000 E(CDIH)=25.491 E(NCS )=0.000 E(NOE )=62.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.577 E(kin)=46.607 temperature=2.649 | | Etotal =56.634 grad(E)=0.265 E(BOND)=38.421 E(ANGL)=39.837 | | E(DIHE)=10.189 E(IMPR)=3.683 E(VDW )=36.400 E(ELEC)=41.057 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=5.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2222.599 E(kin)=8804.097 temperature=500.443 | | Etotal =-11026.696 grad(E)=35.361 E(BOND)=2768.650 E(ANGL)=2381.650 | | E(DIHE)=1931.653 E(IMPR)=192.491 E(VDW )=505.785 E(ELEC)=-18894.758 | | E(HARM)=0.000 E(CDIH)=21.354 E(NCS )=0.000 E(NOE )=66.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=540.693 E(kin)=59.792 temperature=3.399 | | Etotal =535.521 grad(E)=0.610 E(BOND)=95.257 E(ANGL)=52.562 | | E(DIHE)=89.290 E(IMPR)=10.603 E(VDW )=130.064 E(ELEC)=321.860 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=9.581 | | 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 683340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2569.875 E(kin)=8810.674 temperature=500.817 | | Etotal =-11380.549 grad(E)=34.699 E(BOND)=2742.131 E(ANGL)=2337.135 | | E(DIHE)=1851.935 E(IMPR)=199.231 E(VDW )=454.967 E(ELEC)=-19048.692 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=65.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.309 E(kin)=8789.865 temperature=499.634 | | Etotal =-11342.174 grad(E)=34.915 E(BOND)=2717.967 E(ANGL)=2389.473 | | E(DIHE)=1850.328 E(IMPR)=183.989 E(VDW )=299.980 E(ELEC)=-18867.139 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=63.538 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.109 E(kin)=41.756 temperature=2.373 | | Etotal =41.064 grad(E)=0.203 E(BOND)=45.766 E(ANGL)=40.336 | | E(DIHE)=9.500 E(IMPR)=7.209 E(VDW )=65.959 E(ELEC)=69.215 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2232.902 E(kin)=8803.652 temperature=500.418 | | Etotal =-11036.555 grad(E)=35.347 E(BOND)=2767.066 E(ANGL)=2381.895 | | E(DIHE)=1929.112 E(IMPR)=192.225 E(VDW )=499.354 E(ELEC)=-18893.895 | | E(HARM)=0.000 E(CDIH)=21.302 E(NCS )=0.000 E(NOE )=66.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=535.282 E(kin)=59.363 temperature=3.374 | | Etotal =529.987 grad(E)=0.606 E(BOND)=94.518 E(ANGL)=52.241 | | E(DIHE)=89.031 E(IMPR)=10.617 E(VDW )=133.440 E(ELEC)=317.064 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2514.826 E(kin)=8783.354 temperature=499.264 | | Etotal =-11298.180 grad(E)=35.041 E(BOND)=2777.553 E(ANGL)=2392.468 | | E(DIHE)=1869.329 E(IMPR)=207.384 E(VDW )=445.122 E(ELEC)=-19063.539 | | E(HARM)=0.000 E(CDIH)=15.419 E(NCS )=0.000 E(NOE )=58.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.851 E(kin)=8789.787 temperature=499.630 | | Etotal =-11311.638 grad(E)=35.013 E(BOND)=2733.212 E(ANGL)=2405.552 | | E(DIHE)=1867.404 E(IMPR)=198.330 E(VDW )=470.657 E(ELEC)=-19070.134 | | E(HARM)=0.000 E(CDIH)=19.281 E(NCS )=0.000 E(NOE )=64.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.830 E(kin)=45.865 temperature=2.607 | | Etotal =45.893 grad(E)=0.255 E(BOND)=54.089 E(ANGL)=37.305 | | E(DIHE)=7.279 E(IMPR)=6.151 E(VDW )=26.751 E(ELEC)=41.435 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2241.658 E(kin)=8803.232 temperature=500.394 | | Etotal =-11044.890 grad(E)=35.337 E(BOND)=2766.040 E(ANGL)=2382.611 | | E(DIHE)=1927.242 E(IMPR)=192.410 E(VDW )=498.484 E(ELEC)=-18899.236 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=66.316 | | 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 1650 steps ----------------------- | E(kin)+E(total)=529.443 E(kin)=59.047 temperature=3.356 | | Etotal =524.082 grad(E)=0.601 E(BOND)=93.730 E(ANGL)=52.010 | | E(DIHE)=88.317 E(IMPR)=10.562 E(VDW )=131.577 E(ELEC)=313.764 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=9.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2477.611 E(kin)=8839.374 temperature=502.448 | | Etotal =-11316.984 grad(E)=34.814 E(BOND)=2808.013 E(ANGL)=2420.921 | | E(DIHE)=1838.048 E(IMPR)=198.414 E(VDW )=263.294 E(ELEC)=-18921.485 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=55.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.154 E(kin)=8792.643 temperature=499.792 | | Etotal =-11269.796 grad(E)=35.124 E(BOND)=2742.266 E(ANGL)=2389.987 | | E(DIHE)=1851.658 E(IMPR)=207.751 E(VDW )=371.477 E(ELEC)=-18919.310 | | E(HARM)=0.000 E(CDIH)=21.099 E(NCS )=0.000 E(NOE )=65.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.070 E(kin)=30.683 temperature=1.744 | | Etotal =34.254 grad(E)=0.188 E(BOND)=45.015 E(ANGL)=42.119 | | E(DIHE)=10.162 E(IMPR)=7.494 E(VDW )=78.989 E(ELEC)=86.117 | | E(HARM)=0.000 E(CDIH)=4.980 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2248.584 E(kin)=8802.921 temperature=500.376 | | Etotal =-11051.505 grad(E)=35.331 E(BOND)=2765.341 E(ANGL)=2382.828 | | E(DIHE)=1925.019 E(IMPR)=192.861 E(VDW )=494.749 E(ELEC)=-18899.826 | | E(HARM)=0.000 E(CDIH)=21.236 E(NCS )=0.000 E(NOE )=66.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=523.125 E(kin)=58.437 temperature=3.322 | | Etotal =517.747 grad(E)=0.594 E(BOND)=92.750 E(ANGL)=51.761 | | E(DIHE)=87.958 E(IMPR)=10.800 E(VDW )=132.088 E(ELEC)=309.486 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=9.356 | | 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 684226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2455.479 E(kin)=8788.773 temperature=499.572 | | Etotal =-11244.252 grad(E)=35.235 E(BOND)=2807.421 E(ANGL)=2380.403 | | E(DIHE)=1852.030 E(IMPR)=188.565 E(VDW )=358.927 E(ELEC)=-18917.887 | | E(HARM)=0.000 E(CDIH)=30.846 E(NCS )=0.000 E(NOE )=55.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.758 E(kin)=8794.298 temperature=499.886 | | Etotal =-11266.056 grad(E)=35.097 E(BOND)=2740.772 E(ANGL)=2411.777 | | E(DIHE)=1840.307 E(IMPR)=202.420 E(VDW )=296.270 E(ELEC)=-18840.587 | | E(HARM)=0.000 E(CDIH)=23.174 E(NCS )=0.000 E(NOE )=59.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.932 E(kin)=40.913 temperature=2.326 | | Etotal =42.760 grad(E)=0.220 E(BOND)=49.411 E(ANGL)=33.446 | | E(DIHE)=5.969 E(IMPR)=6.238 E(VDW )=33.692 E(ELEC)=50.294 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=9.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2254.961 E(kin)=8802.674 temperature=500.362 | | Etotal =-11057.635 grad(E)=35.324 E(BOND)=2764.639 E(ANGL)=2383.656 | | E(DIHE)=1922.599 E(IMPR)=193.134 E(VDW )=489.078 E(ELEC)=-18898.133 | | E(HARM)=0.000 E(CDIH)=21.292 E(NCS )=0.000 E(NOE )=66.101 | | 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 1750 steps ----------------------- | E(kin)+E(total)=516.946 E(kin)=58.028 temperature=3.298 | | Etotal =511.598 grad(E)=0.588 E(BOND)=91.888 E(ANGL)=51.555 | | E(DIHE)=87.839 E(IMPR)=10.815 E(VDW )=134.442 E(ELEC)=305.311 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=9.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2483.878 E(kin)=8798.476 temperature=500.124 | | Etotal =-11282.354 grad(E)=35.392 E(BOND)=2795.165 E(ANGL)=2368.957 | | E(DIHE)=1882.968 E(IMPR)=191.939 E(VDW )=345.211 E(ELEC)=-18953.461 | | E(HARM)=0.000 E(CDIH)=28.836 E(NCS )=0.000 E(NOE )=58.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.942 E(kin)=8799.559 temperature=500.185 | | Etotal =-11307.500 grad(E)=35.105 E(BOND)=2745.971 E(ANGL)=2423.705 | | E(DIHE)=1862.066 E(IMPR)=186.689 E(VDW )=321.730 E(ELEC)=-18930.884 | | E(HARM)=0.000 E(CDIH)=22.235 E(NCS )=0.000 E(NOE )=60.987 | | 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)=30.269 E(kin)=39.132 temperature=2.224 | | Etotal =46.886 grad(E)=0.271 E(BOND)=39.236 E(ANGL)=39.457 | | E(DIHE)=14.975 E(IMPR)=6.732 E(VDW )=23.128 E(ELEC)=54.954 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=9.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2261.988 E(kin)=8802.588 temperature=500.357 | | Etotal =-11064.576 grad(E)=35.318 E(BOND)=2764.121 E(ANGL)=2384.768 | | E(DIHE)=1920.917 E(IMPR)=192.955 E(VDW )=484.430 E(ELEC)=-18899.043 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=65.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=511.433 E(kin)=57.589 temperature=3.273 | | Etotal =506.172 grad(E)=0.583 E(BOND)=90.890 E(ANGL)=51.678 | | E(DIHE)=87.216 E(IMPR)=10.774 E(VDW )=135.439 E(ELEC)=301.228 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=9.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2487.910 E(kin)=8756.063 temperature=497.713 | | Etotal =-11243.973 grad(E)=35.244 E(BOND)=2719.689 E(ANGL)=2481.982 | | E(DIHE)=1864.600 E(IMPR)=218.785 E(VDW )=419.076 E(ELEC)=-19027.648 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=65.266 | | 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)=-2493.986 E(kin)=8795.437 temperature=499.951 | | Etotal =-11289.423 grad(E)=35.138 E(BOND)=2741.312 E(ANGL)=2410.430 | | E(DIHE)=1867.029 E(IMPR)=208.026 E(VDW )=384.637 E(ELEC)=-18990.973 | | E(HARM)=0.000 E(CDIH)=23.035 E(NCS )=0.000 E(NOE )=67.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.632 E(kin)=44.488 temperature=2.529 | | Etotal =45.537 grad(E)=0.280 E(BOND)=52.537 E(ANGL)=41.676 | | E(DIHE)=12.390 E(IMPR)=10.732 E(VDW )=24.571 E(ELEC)=54.115 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=5.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2268.258 E(kin)=8802.395 temperature=500.346 | | Etotal =-11070.653 grad(E)=35.313 E(BOND)=2763.504 E(ANGL)=2385.462 | | E(DIHE)=1919.461 E(IMPR)=193.363 E(VDW )=481.732 E(ELEC)=-18901.528 | | E(HARM)=0.000 E(CDIH)=21.364 E(NCS )=0.000 E(NOE )=65.989 | | 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 1850 steps ----------------------- | E(kin)+E(total)=505.879 E(kin)=57.286 temperature=3.256 | | Etotal =500.670 grad(E)=0.577 E(BOND)=90.144 E(ANGL)=51.601 | | E(DIHE)=86.496 E(IMPR)=11.047 E(VDW )=134.633 E(ELEC)=297.636 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=9.376 | | 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 682790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2430.192 E(kin)=8717.688 temperature=495.532 | | Etotal =-11147.880 grad(E)=35.299 E(BOND)=2743.054 E(ANGL)=2471.439 | | E(DIHE)=1866.748 E(IMPR)=206.547 E(VDW )=328.219 E(ELEC)=-18857.599 | | E(HARM)=0.000 E(CDIH)=20.373 E(NCS )=0.000 E(NOE )=73.339 | | 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)=-2516.257 E(kin)=8788.535 temperature=499.559 | | Etotal =-11304.792 grad(E)=35.079 E(BOND)=2728.734 E(ANGL)=2452.963 | | E(DIHE)=1861.003 E(IMPR)=203.637 E(VDW )=356.153 E(ELEC)=-18998.985 | | E(HARM)=0.000 E(CDIH)=24.627 E(NCS )=0.000 E(NOE )=67.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.831 E(kin)=60.678 temperature=3.449 | | Etotal =79.455 grad(E)=0.249 E(BOND)=46.718 E(ANGL)=32.869 | | E(DIHE)=5.236 E(IMPR)=5.942 E(VDW )=30.858 E(ELEC)=68.764 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2274.785 E(kin)=8802.030 temperature=500.326 | | Etotal =-11076.814 grad(E)=35.307 E(BOND)=2762.589 E(ANGL)=2387.238 | | E(DIHE)=1917.922 E(IMPR)=193.633 E(VDW )=478.428 E(ELEC)=-18904.092 | | E(HARM)=0.000 E(CDIH)=21.450 E(NCS )=0.000 E(NOE )=66.018 | | 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 1900 steps ----------------------- | E(kin)+E(total)=500.814 E(kin)=57.421 temperature=3.264 | | Etotal =495.626 grad(E)=0.572 E(BOND)=89.446 E(ANGL)=52.324 | | E(DIHE)=85.866 E(IMPR)=11.066 E(VDW )=134.456 E(ELEC)=294.320 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=9.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2542.651 E(kin)=8808.752 temperature=500.708 | | Etotal =-11351.403 grad(E)=34.996 E(BOND)=2782.333 E(ANGL)=2375.114 | | E(DIHE)=1871.792 E(IMPR)=191.832 E(VDW )=247.948 E(ELEC)=-18894.804 | | E(HARM)=0.000 E(CDIH)=16.258 E(NCS )=0.000 E(NOE )=58.124 | | 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)=-2451.139 E(kin)=8812.541 temperature=500.923 | | Etotal =-11263.680 grad(E)=35.132 E(BOND)=2732.275 E(ANGL)=2441.246 | | E(DIHE)=1862.888 E(IMPR)=198.831 E(VDW )=291.165 E(ELEC)=-18879.067 | | E(HARM)=0.000 E(CDIH)=23.880 E(NCS )=0.000 E(NOE )=65.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.646 E(kin)=43.003 temperature=2.444 | | Etotal =70.736 grad(E)=0.180 E(BOND)=30.712 E(ANGL)=37.556 | | E(DIHE)=10.548 E(IMPR)=5.361 E(VDW )=32.039 E(ELEC)=47.274 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=4.937 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2279.307 E(kin)=8802.299 temperature=500.341 | | Etotal =-11081.606 grad(E)=35.303 E(BOND)=2761.812 E(ANGL)=2388.623 | | E(DIHE)=1916.511 E(IMPR)=193.766 E(VDW )=473.626 E(ELEC)=-18903.451 | | E(HARM)=0.000 E(CDIH)=21.512 E(NCS )=0.000 E(NOE )=65.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=495.206 E(kin)=57.121 temperature=3.247 | | Etotal =490.252 grad(E)=0.567 E(BOND)=88.558 E(ANGL)=52.694 | | E(DIHE)=85.220 E(IMPR)=10.988 E(VDW )=136.078 E(ELEC)=290.647 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=9.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2501.915 E(kin)=8822.835 temperature=501.508 | | Etotal =-11324.751 grad(E)=34.709 E(BOND)=2734.309 E(ANGL)=2361.286 | | E(DIHE)=1900.075 E(IMPR)=196.662 E(VDW )=462.941 E(ELEC)=-19062.399 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=67.141 | | 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)=-2496.205 E(kin)=8790.314 temperature=499.660 | | Etotal =-11286.520 grad(E)=35.154 E(BOND)=2742.049 E(ANGL)=2409.772 | | E(DIHE)=1879.381 E(IMPR)=202.328 E(VDW )=325.189 E(ELEC)=-18928.387 | | E(HARM)=0.000 E(CDIH)=23.409 E(NCS )=0.000 E(NOE )=59.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.283 E(kin)=40.217 temperature=2.286 | | Etotal =41.005 grad(E)=0.225 E(BOND)=41.651 E(ANGL)=42.371 | | E(DIHE)=9.707 E(IMPR)=4.589 E(VDW )=95.063 E(ELEC)=120.879 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=8.641 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2284.729 E(kin)=8802.000 temperature=500.324 | | Etotal =-11086.729 grad(E)=35.299 E(BOND)=2761.318 E(ANGL)=2389.151 | | E(DIHE)=1915.583 E(IMPR)=193.980 E(VDW )=469.915 E(ELEC)=-18904.074 | | E(HARM)=0.000 E(CDIH)=21.560 E(NCS )=0.000 E(NOE )=65.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=490.162 E(kin)=56.790 temperature=3.228 | | Etotal =485.184 grad(E)=0.561 E(BOND)=87.746 E(ANGL)=52.564 | | E(DIHE)=84.361 E(IMPR)=10.956 E(VDW )=137.176 E(ELEC)=287.653 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=9.235 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.05099 -0.03280 -0.00951 ang. mom. [amu A/ps] : -1828.02568-410053.37883 501152.37710 kin. ener. [Kcal/mol] : 1.32807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/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 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 680129 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)=-1375.661 E(kin)=8590.127 temperature=488.281 | | Etotal =-9965.788 grad(E)=34.255 E(BOND)=2684.935 E(ANGL)=2424.241 | | E(DIHE)=3166.792 E(IMPR)=275.326 E(VDW )=462.941 E(ELEC)=-19062.399 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=67.141 | | 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 680383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1433.164 E(kin)=8787.632 temperature=499.507 | | Etotal =-10220.796 grad(E)=34.833 E(BOND)=2806.301 E(ANGL)=2336.466 | | E(DIHE)=2936.419 E(IMPR)=241.576 E(VDW )=258.604 E(ELEC)=-18892.154 | | E(HARM)=0.000 E(CDIH)=22.508 E(NCS )=0.000 E(NOE )=69.484 | | 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)=-1277.665 E(kin)=8808.873 temperature=500.715 | | Etotal =-10086.538 grad(E)=35.117 E(BOND)=2771.443 E(ANGL)=2393.531 | | E(DIHE)=3002.981 E(IMPR)=252.233 E(VDW )=329.563 E(ELEC)=-18915.099 | | E(HARM)=0.000 E(CDIH)=19.886 E(NCS )=0.000 E(NOE )=58.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.357 E(kin)=93.412 temperature=5.310 | | Etotal =118.882 grad(E)=0.493 E(BOND)=46.498 E(ANGL)=56.451 | | E(DIHE)=60.358 E(IMPR)=9.955 E(VDW )=76.865 E(ELEC)=93.410 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1256.742 E(kin)=8766.185 temperature=498.288 | | Etotal =-10022.927 grad(E)=35.263 E(BOND)=2751.058 E(ANGL)=2441.707 | | E(DIHE)=2901.637 E(IMPR)=263.255 E(VDW )=330.125 E(ELEC)=-18811.293 | | E(HARM)=0.000 E(CDIH)=35.555 E(NCS )=0.000 E(NOE )=65.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1333.152 E(kin)=8774.509 temperature=498.761 | | Etotal =-10107.662 grad(E)=35.086 E(BOND)=2759.108 E(ANGL)=2393.001 | | E(DIHE)=2926.886 E(IMPR)=244.153 E(VDW )=305.839 E(ELEC)=-18829.229 | | E(HARM)=0.000 E(CDIH)=22.993 E(NCS )=0.000 E(NOE )=69.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.554 E(kin)=55.320 temperature=3.144 | | Etotal =75.441 grad(E)=0.383 E(BOND)=37.987 E(ANGL)=43.940 | | E(DIHE)=11.562 E(IMPR)=7.002 E(VDW )=22.970 E(ELEC)=44.887 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1305.409 E(kin)=8791.691 temperature=499.738 | | Etotal =-10097.100 grad(E)=35.102 E(BOND)=2765.276 E(ANGL)=2393.266 | | E(DIHE)=2964.934 E(IMPR)=248.193 E(VDW )=317.701 E(ELEC)=-18872.164 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=64.254 | | 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 100 steps ----------------------- | E(kin)+E(total)=64.891 E(kin)=78.665 temperature=4.472 | | Etotal =100.118 grad(E)=0.442 E(BOND)=42.902 E(ANGL)=50.584 | | E(DIHE)=57.758 E(IMPR)=9.507 E(VDW )=57.954 E(ELEC)=84.933 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=9.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1385.158 E(kin)=8736.880 temperature=496.622 | | Etotal =-10122.038 grad(E)=35.297 E(BOND)=2769.908 E(ANGL)=2469.290 | | E(DIHE)=2900.551 E(IMPR)=262.797 E(VDW )=361.006 E(ELEC)=-18974.312 | | E(HARM)=0.000 E(CDIH)=25.108 E(NCS )=0.000 E(NOE )=63.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1373.220 E(kin)=8812.860 temperature=500.941 | | Etotal =-10186.080 grad(E)=35.028 E(BOND)=2755.728 E(ANGL)=2392.923 | | E(DIHE)=2885.401 E(IMPR)=245.800 E(VDW )=379.112 E(ELEC)=-18936.023 | | E(HARM)=0.000 E(CDIH)=24.628 E(NCS )=0.000 E(NOE )=66.352 | | 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)=69.552 E(kin)=57.439 temperature=3.265 | | Etotal =76.544 grad(E)=0.341 E(BOND)=39.167 E(ANGL)=36.389 | | E(DIHE)=16.612 E(IMPR)=9.753 E(VDW )=18.338 E(ELEC)=67.382 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1328.013 E(kin)=8798.748 temperature=500.139 | | Etotal =-10126.760 grad(E)=35.077 E(BOND)=2762.093 E(ANGL)=2393.151 | | E(DIHE)=2938.423 E(IMPR)=247.395 E(VDW )=338.172 E(ELEC)=-18893.450 | | E(HARM)=0.000 E(CDIH)=22.503 E(NCS )=0.000 E(NOE )=64.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.767 E(kin)=72.971 temperature=4.148 | | Etotal =101.955 grad(E)=0.412 E(BOND)=41.936 E(ANGL)=46.339 | | E(DIHE)=61.005 E(IMPR)=9.656 E(VDW )=56.474 E(ELEC)=85.022 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=8.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1458.462 E(kin)=8845.450 temperature=502.794 | | Etotal =-10303.912 grad(E)=34.725 E(BOND)=2672.152 E(ANGL)=2375.440 | | E(DIHE)=2895.570 E(IMPR)=235.594 E(VDW )=396.525 E(ELEC)=-18962.979 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=68.239 | | 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)=-1409.749 E(kin)=8806.698 temperature=500.591 | | Etotal =-10216.446 grad(E)=34.937 E(BOND)=2732.473 E(ANGL)=2413.801 | | E(DIHE)=2913.294 E(IMPR)=245.565 E(VDW )=391.439 E(ELEC)=-19004.729 | | E(HARM)=0.000 E(CDIH)=22.807 E(NCS )=0.000 E(NOE )=68.905 | | 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)=24.134 E(kin)=54.355 temperature=3.090 | | Etotal =57.528 grad(E)=0.227 E(BOND)=39.712 E(ANGL)=42.237 | | E(DIHE)=10.794 E(IMPR)=7.632 E(VDW )=30.919 E(ELEC)=28.477 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1348.447 E(kin)=8800.735 temperature=500.252 | | Etotal =-10149.182 grad(E)=35.042 E(BOND)=2754.688 E(ANGL)=2398.314 | | E(DIHE)=2932.140 E(IMPR)=246.938 E(VDW )=351.488 E(ELEC)=-18921.270 | | E(HARM)=0.000 E(CDIH)=22.579 E(NCS )=0.000 E(NOE )=65.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=74.023 E(kin)=68.877 temperature=3.915 | | Etotal =100.656 grad(E)=0.380 E(BOND)=43.333 E(ANGL)=46.221 | | E(DIHE)=54.211 E(IMPR)=9.226 E(VDW )=56.240 E(ELEC)=89.141 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=8.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.01283 0.06465 -0.02827 ang. mom. [amu A/ps] : 240941.12923 41225.47620 40372.99605 kin. ener. [Kcal/mol] : 1.81389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1769.650 E(kin)=8422.526 temperature=478.754 | | Etotal =-10192.176 grad(E)=34.272 E(BOND)=2625.081 E(ANGL)=2440.010 | | E(DIHE)=2895.570 E(IMPR)=329.831 E(VDW )=396.525 E(ELEC)=-18962.979 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=68.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2070.899 E(kin)=8366.564 temperature=475.573 | | Etotal =-10437.463 grad(E)=34.630 E(BOND)=2656.943 E(ANGL)=2272.262 | | E(DIHE)=2890.845 E(IMPR)=288.847 E(VDW )=295.690 E(ELEC)=-18935.398 | | E(HARM)=0.000 E(CDIH)=26.589 E(NCS )=0.000 E(NOE )=66.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.876 E(kin)=8393.952 temperature=477.130 | | Etotal =-10342.828 grad(E)=34.842 E(BOND)=2683.339 E(ANGL)=2358.194 | | E(DIHE)=2906.381 E(IMPR)=295.904 E(VDW )=372.774 E(ELEC)=-19051.285 | | E(HARM)=0.000 E(CDIH)=22.970 E(NCS )=0.000 E(NOE )=68.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.116 E(kin)=70.062 temperature=3.982 | | Etotal =120.782 grad(E)=0.355 E(BOND)=46.591 E(ANGL)=54.529 | | E(DIHE)=13.657 E(IMPR)=16.530 E(VDW )=42.657 E(ELEC)=40.982 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=11.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 683397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2211.222 E(kin)=8495.019 temperature=482.875 | | Etotal =-10706.241 grad(E)=33.927 E(BOND)=2553.305 E(ANGL)=2269.322 | | E(DIHE)=2878.292 E(IMPR)=289.487 E(VDW )=389.740 E(ELEC)=-19174.793 | | E(HARM)=0.000 E(CDIH)=26.135 E(NCS )=0.000 E(NOE )=62.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.574 E(kin)=8376.043 temperature=476.112 | | Etotal =-10509.617 grad(E)=34.594 E(BOND)=2650.469 E(ANGL)=2313.307 | | E(DIHE)=2888.029 E(IMPR)=276.562 E(VDW )=323.666 E(ELEC)=-19049.940 | | E(HARM)=0.000 E(CDIH)=23.818 E(NCS )=0.000 E(NOE )=64.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.684 E(kin)=41.618 temperature=2.366 | | Etotal =59.508 grad(E)=0.256 E(BOND)=31.208 E(ANGL)=37.981 | | E(DIHE)=11.183 E(IMPR)=6.252 E(VDW )=50.017 E(ELEC)=76.836 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=4.978 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2041.225 E(kin)=8384.998 temperature=476.621 | | Etotal =-10426.222 grad(E)=34.718 E(BOND)=2666.904 E(ANGL)=2335.751 | | E(DIHE)=2897.205 E(IMPR)=286.233 E(VDW )=348.220 E(ELEC)=-19050.612 | | E(HARM)=0.000 E(CDIH)=23.394 E(NCS )=0.000 E(NOE )=66.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.105 E(kin)=58.314 temperature=3.315 | | Etotal =126.568 grad(E)=0.333 E(BOND)=42.924 E(ANGL)=52.074 | | E(DIHE)=15.492 E(IMPR)=15.802 E(VDW )=52.570 E(ELEC)=61.580 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=9.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2058.027 E(kin)=8335.834 temperature=473.826 | | Etotal =-10393.861 grad(E)=34.614 E(BOND)=2658.124 E(ANGL)=2326.410 | | E(DIHE)=2876.787 E(IMPR)=272.468 E(VDW )=310.818 E(ELEC)=-18910.673 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=53.353 | | 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)=-2188.233 E(kin)=8335.561 temperature=473.811 | | Etotal =-10523.793 grad(E)=34.512 E(BOND)=2639.618 E(ANGL)=2286.001 | | E(DIHE)=2881.999 E(IMPR)=278.667 E(VDW )=311.398 E(ELEC)=-19009.791 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=66.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.659 E(kin)=49.532 temperature=2.815 | | Etotal =93.183 grad(E)=0.256 E(BOND)=32.599 E(ANGL)=29.119 | | E(DIHE)=7.916 E(IMPR)=7.831 E(VDW )=50.084 E(ELEC)=120.205 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2090.228 E(kin)=8368.519 temperature=475.684 | | Etotal =-10458.746 grad(E)=34.649 E(BOND)=2657.809 E(ANGL)=2319.168 | | E(DIHE)=2892.136 E(IMPR)=283.711 E(VDW )=335.946 E(ELEC)=-19037.005 | | E(HARM)=0.000 E(CDIH)=22.758 E(NCS )=0.000 E(NOE )=66.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.115 E(kin)=60.232 temperature=3.424 | | Etotal =125.258 grad(E)=0.324 E(BOND)=41.809 E(ANGL)=51.385 | | E(DIHE)=15.240 E(IMPR)=14.129 E(VDW )=54.588 E(ELEC)=87.834 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2096.004 E(kin)=8289.942 temperature=471.218 | | Etotal =-10385.947 grad(E)=34.923 E(BOND)=2690.574 E(ANGL)=2364.105 | | E(DIHE)=2931.794 E(IMPR)=273.642 E(VDW )=497.302 E(ELEC)=-19222.174 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=69.926 | | 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)=-2067.202 E(kin)=8361.361 temperature=475.277 | | Etotal =-10428.564 grad(E)=34.605 E(BOND)=2651.662 E(ANGL)=2307.362 | | E(DIHE)=2898.326 E(IMPR)=271.375 E(VDW )=341.892 E(ELEC)=-18984.962 | | E(HARM)=0.000 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=66.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.350 E(kin)=47.183 temperature=2.682 | | Etotal =53.776 grad(E)=0.302 E(BOND)=37.322 E(ANGL)=42.926 | | E(DIHE)=19.869 E(IMPR)=8.573 E(VDW )=78.495 E(ELEC)=108.452 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=7.274 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2084.471 E(kin)=8366.729 temperature=475.582 | | Etotal =-10451.201 grad(E)=34.638 E(BOND)=2656.272 E(ANGL)=2316.216 | | E(DIHE)=2893.684 E(IMPR)=280.627 E(VDW )=337.433 E(ELEC)=-19023.994 | | E(HARM)=0.000 E(CDIH)=21.792 E(NCS )=0.000 E(NOE )=66.771 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.888 E(kin)=57.333 temperature=3.259 | | Etotal =112.521 grad(E)=0.319 E(BOND)=40.821 E(ANGL)=49.670 | | E(DIHE)=16.736 E(IMPR)=14.022 E(VDW )=61.497 E(ELEC)=96.096 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=7.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.03385 -0.00906 0.00017 ang. mom. [amu A/ps] : -47441.41794 340832.78195 5124.89753 kin. ener. [Kcal/mol] : 0.43297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2341.015 E(kin)=7918.005 temperature=450.076 | | Etotal =-10259.020 grad(E)=34.566 E(BOND)=2646.970 E(ANGL)=2425.179 | | E(DIHE)=2931.794 E(IMPR)=383.098 E(VDW )=497.302 E(ELEC)=-19222.174 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=69.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2988.378 E(kin)=7996.891 temperature=454.560 | | Etotal =-10985.268 grad(E)=33.313 E(BOND)=2522.056 E(ANGL)=2197.908 | | E(DIHE)=2891.977 E(IMPR)=307.805 E(VDW )=447.467 E(ELEC)=-19436.750 | | E(HARM)=0.000 E(CDIH)=19.700 E(NCS )=0.000 E(NOE )=64.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.256 E(kin)=7997.393 temperature=454.588 | | Etotal =-10701.649 grad(E)=33.903 E(BOND)=2583.178 E(ANGL)=2238.716 | | E(DIHE)=2899.766 E(IMPR)=326.926 E(VDW )=355.566 E(ELEC)=-19185.238 | | E(HARM)=0.000 E(CDIH)=18.869 E(NCS )=0.000 E(NOE )=60.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.829 E(kin)=54.915 temperature=3.121 | | Etotal =197.828 grad(E)=0.364 E(BOND)=46.855 E(ANGL)=62.629 | | E(DIHE)=14.754 E(IMPR)=20.038 E(VDW )=67.323 E(ELEC)=117.494 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=6.208 | | 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 687552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3049.050 E(kin)=7998.494 temperature=454.651 | | Etotal =-11047.544 grad(E)=33.166 E(BOND)=2508.520 E(ANGL)=2176.550 | | E(DIHE)=2888.344 E(IMPR)=317.019 E(VDW )=396.821 E(ELEC)=-19409.842 | | E(HARM)=0.000 E(CDIH)=17.838 E(NCS )=0.000 E(NOE )=57.206 | | 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)=-3061.984 E(kin)=7923.543 temperature=450.391 | | Etotal =-10985.527 grad(E)=33.528 E(BOND)=2540.834 E(ANGL)=2199.540 | | E(DIHE)=2880.484 E(IMPR)=302.005 E(VDW )=383.314 E(ELEC)=-19378.199 | | E(HARM)=0.000 E(CDIH)=19.848 E(NCS )=0.000 E(NOE )=66.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.549 E(kin)=52.213 temperature=2.968 | | Etotal =56.318 grad(E)=0.286 E(BOND)=27.972 E(ANGL)=42.992 | | E(DIHE)=9.960 E(IMPR)=10.728 E(VDW )=46.087 E(ELEC)=33.083 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=4.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2883.120 E(kin)=7960.468 temperature=452.490 | | Etotal =-10843.588 grad(E)=33.715 E(BOND)=2562.006 E(ANGL)=2219.128 | | E(DIHE)=2890.125 E(IMPR)=314.466 E(VDW )=369.440 E(ELEC)=-19281.719 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=63.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.300 E(kin)=65.072 temperature=3.699 | | Etotal =203.225 grad(E)=0.377 E(BOND)=44.013 E(ANGL)=57.175 | | E(DIHE)=15.855 E(IMPR)=20.337 E(VDW )=59.335 E(ELEC)=129.453 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3192.228 E(kin)=7956.883 temperature=452.286 | | Etotal =-11149.112 grad(E)=33.466 E(BOND)=2520.400 E(ANGL)=2160.526 | | E(DIHE)=2876.694 E(IMPR)=269.689 E(VDW )=463.982 E(ELEC)=-19535.104 | | E(HARM)=0.000 E(CDIH)=32.147 E(NCS )=0.000 E(NOE )=62.556 | | 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)=-3116.473 E(kin)=7933.843 temperature=450.976 | | Etotal =-11050.315 grad(E)=33.490 E(BOND)=2545.195 E(ANGL)=2210.825 | | E(DIHE)=2885.374 E(IMPR)=277.585 E(VDW )=467.517 E(ELEC)=-19525.684 | | E(HARM)=0.000 E(CDIH)=22.086 E(NCS )=0.000 E(NOE )=66.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.109 E(kin)=45.690 temperature=2.597 | | Etotal =56.592 grad(E)=0.209 E(BOND)=28.714 E(ANGL)=47.004 | | E(DIHE)=12.704 E(IMPR)=14.483 E(VDW )=30.388 E(ELEC)=41.805 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=4.956 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2960.904 E(kin)=7951.593 temperature=451.985 | | Etotal =-10912.497 grad(E)=33.640 E(BOND)=2556.402 E(ANGL)=2216.360 | | E(DIHE)=2888.541 E(IMPR)=302.172 E(VDW )=402.132 E(ELEC)=-19363.040 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=64.668 | | 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 150 steps ----------------------- | E(kin)+E(total)=220.902 E(kin)=60.632 temperature=3.446 | | Etotal =195.187 grad(E)=0.347 E(BOND)=40.362 E(ANGL)=54.140 | | E(DIHE)=15.047 E(IMPR)=25.454 E(VDW )=69.228 E(ELEC)=158.054 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=6.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3251.418 E(kin)=7862.147 temperature=446.901 | | Etotal =-11113.566 grad(E)=33.727 E(BOND)=2532.517 E(ANGL)=2184.297 | | E(DIHE)=2886.502 E(IMPR)=290.759 E(VDW )=413.431 E(ELEC)=-19505.517 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=62.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3226.333 E(kin)=7923.466 temperature=450.386 | | Etotal =-11149.799 grad(E)=33.402 E(BOND)=2540.409 E(ANGL)=2178.737 | | E(DIHE)=2877.278 E(IMPR)=287.691 E(VDW )=436.051 E(ELEC)=-19563.835 | | E(HARM)=0.000 E(CDIH)=23.121 E(NCS )=0.000 E(NOE )=70.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.310 E(kin)=43.463 temperature=2.471 | | Etotal =45.131 grad(E)=0.300 E(BOND)=31.048 E(ANGL)=36.380 | | E(DIHE)=5.059 E(IMPR)=7.240 E(VDW )=13.392 E(ELEC)=28.977 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=8.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3027.261 E(kin)=7944.561 temperature=451.585 | | Etotal =-10971.822 grad(E)=33.581 E(BOND)=2552.404 E(ANGL)=2206.954 | | E(DIHE)=2885.725 E(IMPR)=298.552 E(VDW )=410.612 E(ELEC)=-19413.239 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=66.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=223.276 E(kin)=58.119 temperature=3.304 | | Etotal =199.101 grad(E)=0.352 E(BOND)=38.869 E(ANGL)=52.864 | | E(DIHE)=14.142 E(IMPR)=23.202 E(VDW )=62.088 E(ELEC)=162.805 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=7.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.02199 0.07092 0.01209 ang. mom. [amu A/ps] : 104880.97476 343809.26482 -26507.60952 kin. ener. [Kcal/mol] : 1.99591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3427.525 E(kin)=7554.675 temperature=429.423 | | Etotal =-10982.200 grad(E)=33.402 E(BOND)=2487.607 E(ANGL)=2244.270 | | E(DIHE)=2886.502 E(IMPR)=407.063 E(VDW )=413.431 E(ELEC)=-19505.517 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=62.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3952.686 E(kin)=7463.600 temperature=424.246 | | Etotal =-11416.286 grad(E)=32.887 E(BOND)=2524.130 E(ANGL)=2043.656 | | E(DIHE)=2871.753 E(IMPR)=335.919 E(VDW )=397.082 E(ELEC)=-19670.183 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=62.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3782.212 E(kin)=7539.960 temperature=428.587 | | Etotal =-11322.172 grad(E)=32.696 E(BOND)=2480.080 E(ANGL)=2125.653 | | E(DIHE)=2881.737 E(IMPR)=338.433 E(VDW )=389.021 E(ELEC)=-19624.128 | | E(HARM)=0.000 E(CDIH)=21.910 E(NCS )=0.000 E(NOE )=65.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.250 E(kin)=65.511 temperature=3.724 | | Etotal =126.985 grad(E)=0.252 E(BOND)=38.988 E(ANGL)=57.044 | | E(DIHE)=9.084 E(IMPR)=22.616 E(VDW )=27.503 E(ELEC)=33.549 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=7.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4152.998 E(kin)=7559.762 temperature=429.713 | | Etotal =-11712.759 grad(E)=31.984 E(BOND)=2422.957 E(ANGL)=2006.268 | | E(DIHE)=2885.711 E(IMPR)=324.996 E(VDW )=413.983 E(ELEC)=-19835.128 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=52.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.548 E(kin)=7502.292 temperature=426.446 | | Etotal =-11529.841 grad(E)=32.428 E(BOND)=2447.821 E(ANGL)=2068.767 | | E(DIHE)=2891.922 E(IMPR)=317.776 E(VDW )=431.506 E(ELEC)=-19770.070 | | E(HARM)=0.000 E(CDIH)=18.291 E(NCS )=0.000 E(NOE )=64.146 | | 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)=51.686 E(kin)=42.109 temperature=2.394 | | Etotal =78.002 grad(E)=0.278 E(BOND)=34.600 E(ANGL)=41.252 | | E(DIHE)=12.227 E(IMPR)=10.565 E(VDW )=37.865 E(ELEC)=45.307 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=6.780 | | 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)=-3904.880 E(kin)=7521.126 temperature=427.516 | | Etotal =-11426.007 grad(E)=32.562 E(BOND)=2463.950 E(ANGL)=2097.210 | | E(DIHE)=2886.830 E(IMPR)=328.105 E(VDW )=410.264 E(ELEC)=-19697.099 | | E(HARM)=0.000 E(CDIH)=20.101 E(NCS )=0.000 E(NOE )=64.634 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.625 E(kin)=58.199 temperature=3.308 | | Etotal =147.940 grad(E)=0.297 E(BOND)=40.234 E(ANGL)=57.331 | | E(DIHE)=11.914 E(IMPR)=20.451 E(VDW )=39.323 E(ELEC)=83.150 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4209.098 E(kin)=7464.483 temperature=424.297 | | Etotal =-11673.580 grad(E)=32.165 E(BOND)=2527.178 E(ANGL)=2023.716 | | E(DIHE)=2883.053 E(IMPR)=319.403 E(VDW )=426.874 E(ELEC)=-19918.241 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=52.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4167.172 E(kin)=7480.882 temperature=425.229 | | Etotal =-11648.054 grad(E)=32.291 E(BOND)=2427.250 E(ANGL)=2065.088 | | E(DIHE)=2879.888 E(IMPR)=313.118 E(VDW )=425.265 E(ELEC)=-19842.958 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=63.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.874 E(kin)=48.542 temperature=2.759 | | Etotal =54.126 grad(E)=0.315 E(BOND)=36.514 E(ANGL)=38.103 | | E(DIHE)=10.179 E(IMPR)=9.770 E(VDW )=21.518 E(ELEC)=32.029 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3992.311 E(kin)=7507.712 temperature=426.754 | | Etotal =-11500.022 grad(E)=32.472 E(BOND)=2451.717 E(ANGL)=2086.503 | | E(DIHE)=2884.516 E(IMPR)=323.109 E(VDW )=415.264 E(ELEC)=-19745.719 | | E(HARM)=0.000 E(CDIH)=20.358 E(NCS )=0.000 E(NOE )=64.230 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.565 E(kin)=58.339 temperature=3.316 | | Etotal =162.862 grad(E)=0.329 E(BOND)=42.696 E(ANGL)=53.893 | | E(DIHE)=11.827 E(IMPR)=18.988 E(VDW )=35.146 E(ELEC)=98.382 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4166.806 E(kin)=7586.308 temperature=431.221 | | Etotal =-11753.114 grad(E)=31.850 E(BOND)=2401.165 E(ANGL)=2043.861 | | E(DIHE)=2888.844 E(IMPR)=345.894 E(VDW )=532.500 E(ELEC)=-20036.302 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=52.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4121.195 E(kin)=7474.417 temperature=424.861 | | Etotal =-11595.611 grad(E)=32.365 E(BOND)=2443.567 E(ANGL)=2065.801 | | E(DIHE)=2886.907 E(IMPR)=320.251 E(VDW )=478.523 E(ELEC)=-19868.615 | | E(HARM)=0.000 E(CDIH)=20.308 E(NCS )=0.000 E(NOE )=57.645 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.297 E(kin)=55.918 temperature=3.178 | | Etotal =70.508 grad(E)=0.286 E(BOND)=26.525 E(ANGL)=50.250 | | E(DIHE)=8.324 E(IMPR)=16.646 E(VDW )=27.821 E(ELEC)=64.713 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4024.532 E(kin)=7499.388 temperature=426.281 | | Etotal =-11523.920 grad(E)=32.445 E(BOND)=2449.680 E(ANGL)=2081.327 | | E(DIHE)=2885.114 E(IMPR)=322.395 E(VDW )=431.079 E(ELEC)=-19776.443 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=62.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.117 E(kin)=59.516 temperature=3.383 | | Etotal =151.159 grad(E)=0.322 E(BOND)=39.440 E(ANGL)=53.759 | | E(DIHE)=11.104 E(IMPR)=18.472 E(VDW )=43.246 E(ELEC)=105.537 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=6.663 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.03550 -0.04621 -0.01967 ang. mom. [amu A/ps] : -75133.74218 36424.41147 72239.56175 kin. ener. [Kcal/mol] : 1.33385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4507.660 E(kin)=7089.395 temperature=402.976 | | Etotal =-11597.056 grad(E)=31.636 E(BOND)=2361.789 E(ANGL)=2100.938 | | E(DIHE)=2888.844 E(IMPR)=484.252 E(VDW )=532.500 E(ELEC)=-20036.302 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=52.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5010.544 E(kin)=7066.244 temperature=401.660 | | Etotal =-12076.788 grad(E)=30.929 E(BOND)=2314.614 E(ANGL)=1933.335 | | E(DIHE)=2877.525 E(IMPR)=336.578 E(VDW )=381.377 E(ELEC)=-19999.360 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=63.674 | | 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)=-4798.354 E(kin)=7098.103 temperature=403.471 | | Etotal =-11896.457 grad(E)=31.236 E(BOND)=2330.262 E(ANGL)=1962.969 | | E(DIHE)=2887.138 E(IMPR)=356.100 E(VDW )=447.207 E(ELEC)=-19959.525 | | E(HARM)=0.000 E(CDIH)=18.654 E(NCS )=0.000 E(NOE )=60.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.014 E(kin)=55.315 temperature=3.144 | | Etotal =131.446 grad(E)=0.239 E(BOND)=47.677 E(ANGL)=40.132 | | E(DIHE)=12.899 E(IMPR)=40.373 E(VDW )=73.671 E(ELEC)=41.483 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=6.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5131.814 E(kin)=7075.932 temperature=402.211 | | Etotal =-12207.746 grad(E)=30.905 E(BOND)=2260.543 E(ANGL)=1912.246 | | E(DIHE)=2872.808 E(IMPR)=333.373 E(VDW )=590.641 E(ELEC)=-20249.847 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=55.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5061.121 E(kin)=7052.809 temperature=400.896 | | Etotal =-12113.930 grad(E)=30.995 E(BOND)=2305.055 E(ANGL)=1954.779 | | E(DIHE)=2865.558 E(IMPR)=327.730 E(VDW )=447.120 E(ELEC)=-20097.765 | | E(HARM)=0.000 E(CDIH)=18.338 E(NCS )=0.000 E(NOE )=65.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.269 E(kin)=37.456 temperature=2.129 | | Etotal =50.732 grad(E)=0.142 E(BOND)=38.123 E(ANGL)=32.144 | | E(DIHE)=7.392 E(IMPR)=11.616 E(VDW )=54.133 E(ELEC)=65.837 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=7.748 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4929.738 E(kin)=7075.456 temperature=402.184 | | Etotal =-12005.193 grad(E)=31.115 E(BOND)=2317.659 E(ANGL)=1958.874 | | E(DIHE)=2876.348 E(IMPR)=341.915 E(VDW )=447.164 E(ELEC)=-20028.645 | | E(HARM)=0.000 E(CDIH)=18.496 E(NCS )=0.000 E(NOE )=62.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.320 E(kin)=52.385 temperature=2.978 | | Etotal =147.477 grad(E)=0.231 E(BOND)=44.967 E(ANGL)=36.588 | | E(DIHE)=15.065 E(IMPR)=32.919 E(VDW )=64.644 E(ELEC)=88.347 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5191.140 E(kin)=7049.896 temperature=400.731 | | Etotal =-12241.037 grad(E)=30.655 E(BOND)=2254.642 E(ANGL)=1899.102 | | E(DIHE)=2884.515 E(IMPR)=354.411 E(VDW )=544.365 E(ELEC)=-20251.884 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=57.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5134.773 E(kin)=7042.305 temperature=400.299 | | Etotal =-12177.078 grad(E)=30.897 E(BOND)=2301.905 E(ANGL)=1907.369 | | E(DIHE)=2892.424 E(IMPR)=332.409 E(VDW )=562.166 E(ELEC)=-20254.201 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=65.931 | | 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)=32.782 E(kin)=37.364 temperature=2.124 | | Etotal =50.700 grad(E)=0.196 E(BOND)=30.896 E(ANGL)=24.634 | | E(DIHE)=6.562 E(IMPR)=14.670 E(VDW )=45.993 E(ELEC)=42.391 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4998.083 E(kin)=7064.406 temperature=401.555 | | Etotal =-12062.488 grad(E)=31.042 E(BOND)=2312.407 E(ANGL)=1941.706 | | E(DIHE)=2881.707 E(IMPR)=338.746 E(VDW )=485.498 E(ELEC)=-20103.830 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=63.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.755 E(kin)=50.389 temperature=2.864 | | Etotal =148.060 grad(E)=0.242 E(BOND)=41.490 E(ANGL)=41.039 | | E(DIHE)=14.936 E(IMPR)=28.536 E(VDW )=80.188 E(ELEC)=130.798 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5156.837 E(kin)=7074.064 temperature=402.104 | | Etotal =-12230.901 grad(E)=30.744 E(BOND)=2281.398 E(ANGL)=1906.098 | | E(DIHE)=2889.986 E(IMPR)=335.929 E(VDW )=437.434 E(ELEC)=-20171.194 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=68.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5148.437 E(kin)=7034.605 temperature=399.862 | | Etotal =-12183.042 grad(E)=30.831 E(BOND)=2301.732 E(ANGL)=1914.443 | | E(DIHE)=2888.463 E(IMPR)=331.812 E(VDW )=473.838 E(ELEC)=-20174.513 | | E(HARM)=0.000 E(CDIH)=19.762 E(NCS )=0.000 E(NOE )=61.422 | | 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)=27.149 E(kin)=38.608 temperature=2.195 | | Etotal =41.715 grad(E)=0.104 E(BOND)=32.652 E(ANGL)=42.761 | | E(DIHE)=12.615 E(IMPR)=14.020 E(VDW )=47.181 E(ELEC)=33.113 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5035.671 E(kin)=7056.955 temperature=401.132 | | Etotal =-12092.627 grad(E)=30.990 E(BOND)=2309.738 E(ANGL)=1934.890 | | E(DIHE)=2883.396 E(IMPR)=337.013 E(VDW )=482.583 E(ELEC)=-20121.501 | | E(HARM)=0.000 E(CDIH)=17.919 E(NCS )=0.000 E(NOE )=63.336 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.779 E(kin)=49.431 temperature=2.810 | | Etotal =140.005 grad(E)=0.235 E(BOND)=39.736 E(ANGL)=43.124 | | E(DIHE)=14.685 E(IMPR)=25.862 E(VDW )=73.516 E(ELEC)=118.499 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=7.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.03304 0.00135 0.01419 ang. mom. [amu A/ps] : 175996.16120 207275.69368 62692.73166 kin. ener. [Kcal/mol] : 0.45677 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5357.741 E(kin)=6720.890 temperature=382.029 | | Etotal =-12078.631 grad(E)=30.600 E(BOND)=2242.578 E(ANGL)=1962.817 | | E(DIHE)=2889.986 E(IMPR)=470.300 E(VDW )=437.434 E(ELEC)=-20171.194 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=68.585 | | 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 697150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5899.442 E(kin)=6686.928 temperature=380.099 | | Etotal =-12586.370 grad(E)=29.872 E(BOND)=2171.562 E(ANGL)=1812.170 | | E(DIHE)=2903.890 E(IMPR)=362.528 E(VDW )=479.956 E(ELEC)=-20389.763 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=59.218 | | 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)=-5681.284 E(kin)=6663.261 temperature=378.754 | | Etotal =-12344.545 grad(E)=30.327 E(BOND)=2238.284 E(ANGL)=1857.268 | | E(DIHE)=2899.922 E(IMPR)=361.284 E(VDW )=433.459 E(ELEC)=-20218.165 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=66.539 | | 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)=148.152 E(kin)=41.991 temperature=2.387 | | Etotal =130.881 grad(E)=0.251 E(BOND)=26.276 E(ANGL)=47.359 | | E(DIHE)=10.542 E(IMPR)=29.517 E(VDW )=30.062 E(ELEC)=90.598 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6128.128 E(kin)=6625.303 temperature=376.596 | | Etotal =-12753.430 grad(E)=29.990 E(BOND)=2192.515 E(ANGL)=1807.305 | | E(DIHE)=2896.056 E(IMPR)=327.690 E(VDW )=570.155 E(ELEC)=-20621.073 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=61.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6012.602 E(kin)=6624.922 temperature=376.574 | | Etotal =-12637.524 grad(E)=29.985 E(BOND)=2207.216 E(ANGL)=1812.684 | | E(DIHE)=2900.654 E(IMPR)=337.609 E(VDW )=533.777 E(ELEC)=-20503.734 | | E(HARM)=0.000 E(CDIH)=12.824 E(NCS )=0.000 E(NOE )=61.446 | | 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)=64.315 E(kin)=32.306 temperature=1.836 | | Etotal =74.395 grad(E)=0.175 E(BOND)=32.317 E(ANGL)=26.468 | | E(DIHE)=12.477 E(IMPR)=12.384 E(VDW )=28.646 E(ELEC)=65.366 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5846.943 E(kin)=6644.091 temperature=377.664 | | Etotal =-12491.034 grad(E)=30.156 E(BOND)=2222.750 E(ANGL)=1834.976 | | E(DIHE)=2900.288 E(IMPR)=349.446 E(VDW )=483.618 E(ELEC)=-20360.949 | | E(HARM)=0.000 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=63.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.211 E(kin)=42.083 temperature=2.392 | | Etotal =181.084 grad(E)=0.276 E(BOND)=33.297 E(ANGL)=44.369 | | E(DIHE)=11.556 E(IMPR)=25.543 E(VDW )=58.121 E(ELEC)=163.180 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=6.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6205.431 E(kin)=6612.220 temperature=375.852 | | Etotal =-12817.651 grad(E)=30.010 E(BOND)=2208.910 E(ANGL)=1785.783 | | E(DIHE)=2874.351 E(IMPR)=333.466 E(VDW )=713.129 E(ELEC)=-20823.723 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=77.310 | | 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)=-6213.869 E(kin)=6606.290 temperature=375.515 | | Etotal =-12820.159 grad(E)=29.790 E(BOND)=2201.571 E(ANGL)=1795.720 | | E(DIHE)=2876.657 E(IMPR)=328.554 E(VDW )=609.978 E(ELEC)=-20712.806 | | E(HARM)=0.000 E(CDIH)=17.553 E(NCS )=0.000 E(NOE )=62.615 | | 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)=36.154 E(kin)=39.572 temperature=2.249 | | Etotal =44.068 grad(E)=0.219 E(BOND)=28.121 E(ANGL)=29.364 | | E(DIHE)=9.146 E(IMPR)=8.835 E(VDW )=54.515 E(ELEC)=45.424 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=6.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5969.251 E(kin)=6631.491 temperature=376.948 | | Etotal =-12600.742 grad(E)=30.034 E(BOND)=2215.690 E(ANGL)=1821.891 | | E(DIHE)=2892.411 E(IMPR)=342.482 E(VDW )=525.738 E(ELEC)=-20478.235 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=63.533 | | 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 150 steps ----------------------- | E(kin)+E(total)=239.468 E(kin)=44.946 temperature=2.555 | | Etotal =215.824 grad(E)=0.311 E(BOND)=33.203 E(ANGL)=44.071 | | E(DIHE)=15.524 E(IMPR)=23.621 E(VDW )=82.407 E(ELEC)=214.363 | | E(HARM)=0.000 E(CDIH)=4.690 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 | ------------------------------------------------------------------------------- NBONDS: found 701574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6276.713 E(kin)=6561.400 temperature=372.964 | | Etotal =-12838.113 grad(E)=30.049 E(BOND)=2233.638 E(ANGL)=1804.305 | | E(DIHE)=2862.803 E(IMPR)=349.574 E(VDW )=592.216 E(ELEC)=-20750.324 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=58.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6246.189 E(kin)=6605.598 temperature=375.476 | | Etotal =-12851.787 grad(E)=29.800 E(BOND)=2202.544 E(ANGL)=1782.949 | | E(DIHE)=2885.457 E(IMPR)=320.841 E(VDW )=668.809 E(ELEC)=-20786.638 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=59.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.277 E(kin)=35.912 temperature=2.041 | | Etotal =40.303 grad(E)=0.263 E(BOND)=23.473 E(ANGL)=26.796 | | E(DIHE)=10.359 E(IMPR)=13.358 E(VDW )=28.338 E(ELEC)=23.292 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=7.703 | | 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)=-6038.486 E(kin)=6625.018 temperature=376.580 | | Etotal =-12663.504 grad(E)=29.976 E(BOND)=2212.404 E(ANGL)=1812.155 | | E(DIHE)=2890.673 E(IMPR)=337.072 E(VDW )=561.506 E(ELEC)=-20555.336 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=62.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=239.774 E(kin)=44.308 temperature=2.519 | | Etotal =217.159 grad(E)=0.316 E(BOND)=31.575 E(ANGL)=43.824 | | E(DIHE)=14.719 E(IMPR)=23.471 E(VDW )=95.561 E(ELEC)=228.982 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=6.838 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01628 0.03707 0.05457 ang. mom. [amu A/ps] : 168439.73884 67936.48600 96601.32454 kin. ener. [Kcal/mol] : 1.62844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6574.460 E(kin)=6112.351 temperature=347.439 | | Etotal =-12686.811 grad(E)=29.993 E(BOND)=2193.758 E(ANGL)=1855.658 | | E(DIHE)=2862.803 E(IMPR)=489.404 E(VDW )=592.216 E(ELEC)=-20750.324 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=58.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7073.716 E(kin)=6179.991 temperature=351.283 | | Etotal =-13253.707 grad(E)=28.752 E(BOND)=2108.077 E(ANGL)=1697.465 | | E(DIHE)=2874.113 E(IMPR)=321.378 E(VDW )=695.651 E(ELEC)=-21039.986 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=73.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6851.717 E(kin)=6218.833 temperature=353.491 | | Etotal =-13070.550 grad(E)=29.265 E(BOND)=2148.718 E(ANGL)=1737.334 | | E(DIHE)=2869.410 E(IMPR)=355.709 E(VDW )=653.593 E(ELEC)=-20912.269 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=62.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.874 E(kin)=41.857 temperature=2.379 | | Etotal =138.562 grad(E)=0.274 E(BOND)=36.408 E(ANGL)=34.048 | | E(DIHE)=15.928 E(IMPR)=34.982 E(VDW )=35.945 E(ELEC)=106.586 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=9.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7166.780 E(kin)=6165.976 temperature=350.487 | | Etotal =-13332.756 grad(E)=28.739 E(BOND)=2108.751 E(ANGL)=1660.622 | | E(DIHE)=2893.045 E(IMPR)=341.274 E(VDW )=631.146 E(ELEC)=-21041.915 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=60.208 | | 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)=-7089.061 E(kin)=6168.798 temperature=350.647 | | Etotal =-13257.859 grad(E)=28.984 E(BOND)=2125.828 E(ANGL)=1723.866 | | E(DIHE)=2884.900 E(IMPR)=314.884 E(VDW )=654.574 E(ELEC)=-21036.748 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=58.027 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.488 E(kin)=33.463 temperature=1.902 | | Etotal =59.412 grad(E)=0.136 E(BOND)=30.897 E(ANGL)=32.677 | | E(DIHE)=6.677 E(IMPR)=10.110 E(VDW )=40.426 E(ELEC)=31.322 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6970.389 E(kin)=6193.815 temperature=352.069 | | Etotal =-13164.204 grad(E)=29.124 E(BOND)=2137.273 E(ANGL)=1730.600 | | E(DIHE)=2877.155 E(IMPR)=335.296 E(VDW )=654.084 E(ELEC)=-20974.508 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=60.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.723 E(kin)=45.407 temperature=2.581 | | Etotal =141.901 grad(E)=0.258 E(BOND)=35.652 E(ANGL)=34.042 | | E(DIHE)=14.461 E(IMPR)=32.858 E(VDW )=38.254 E(ELEC)=100.223 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7151.551 E(kin)=6165.278 temperature=350.447 | | Etotal =-13316.830 grad(E)=28.952 E(BOND)=2147.894 E(ANGL)=1695.383 | | E(DIHE)=2891.208 E(IMPR)=311.886 E(VDW )=621.287 E(ELEC)=-21062.879 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=65.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7189.416 E(kin)=6155.959 temperature=349.917 | | Etotal =-13345.376 grad(E)=28.870 E(BOND)=2116.476 E(ANGL)=1674.030 | | E(DIHE)=2893.538 E(IMPR)=315.554 E(VDW )=661.238 E(ELEC)=-21089.597 | | E(HARM)=0.000 E(CDIH)=15.188 E(NCS )=0.000 E(NOE )=68.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.540 E(kin)=32.562 temperature=1.851 | | Etotal =41.113 grad(E)=0.172 E(BOND)=37.522 E(ANGL)=25.478 | | E(DIHE)=8.728 E(IMPR)=10.936 E(VDW )=26.619 E(ELEC)=45.958 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7043.398 E(kin)=6181.197 temperature=351.352 | | Etotal =-13224.595 grad(E)=29.039 E(BOND)=2130.341 E(ANGL)=1711.743 | | E(DIHE)=2882.616 E(IMPR)=328.716 E(VDW )=656.468 E(ELEC)=-21012.871 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=62.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.320 E(kin)=45.237 temperature=2.571 | | Etotal =145.881 grad(E)=0.262 E(BOND)=37.587 E(ANGL)=41.232 | | E(DIHE)=14.982 E(IMPR)=29.090 E(VDW )=34.974 E(ELEC)=101.705 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=7.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7248.644 E(kin)=6128.108 temperature=348.334 | | Etotal =-13376.751 grad(E)=29.078 E(BOND)=2121.421 E(ANGL)=1674.105 | | E(DIHE)=2877.383 E(IMPR)=310.728 E(VDW )=652.268 E(ELEC)=-21099.873 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=71.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7216.221 E(kin)=6168.857 temperature=350.651 | | Etotal =-13385.078 grad(E)=28.864 E(BOND)=2107.397 E(ANGL)=1678.695 | | E(DIHE)=2880.102 E(IMPR)=320.862 E(VDW )=659.376 E(ELEC)=-21112.433 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=65.709 | | 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)=39.300 E(kin)=34.862 temperature=1.982 | | Etotal =46.256 grad(E)=0.131 E(BOND)=37.947 E(ANGL)=29.241 | | E(DIHE)=11.246 E(IMPR)=14.665 E(VDW )=15.293 E(ELEC)=45.971 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=10.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7086.604 E(kin)=6178.112 temperature=351.177 | | Etotal =-13264.716 grad(E)=28.996 E(BOND)=2124.605 E(ANGL)=1703.481 | | E(DIHE)=2881.988 E(IMPR)=326.752 E(VDW )=657.195 E(ELEC)=-21037.762 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=63.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.031 E(kin)=43.211 temperature=2.456 | | Etotal =146.031 grad(E)=0.248 E(BOND)=38.965 E(ANGL)=41.154 | | E(DIHE)=14.182 E(IMPR)=26.458 E(VDW )=31.264 E(ELEC)=100.721 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01448 0.00180 0.01822 ang. mom. [amu A/ps] : 20620.17689 -24507.89256 -68457.36372 kin. ener. [Kcal/mol] : 0.19226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7557.156 E(kin)=5682.095 temperature=322.982 | | Etotal =-13239.252 grad(E)=29.052 E(BOND)=2085.209 E(ANGL)=1723.526 | | E(DIHE)=2877.383 E(IMPR)=435.019 E(VDW )=652.268 E(ELEC)=-21099.873 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=71.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7978.449 E(kin)=5765.802 temperature=327.740 | | Etotal =-13744.251 grad(E)=27.957 E(BOND)=2042.578 E(ANGL)=1553.669 | | E(DIHE)=2883.177 E(IMPR)=308.111 E(VDW )=673.834 E(ELEC)=-21289.163 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=70.769 | | 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)=-7836.331 E(kin)=5770.049 temperature=327.982 | | Etotal =-13606.380 grad(E)=28.164 E(BOND)=2051.268 E(ANGL)=1613.937 | | E(DIHE)=2888.277 E(IMPR)=328.918 E(VDW )=642.415 E(ELEC)=-21211.970 | | E(HARM)=0.000 E(CDIH)=16.502 E(NCS )=0.000 E(NOE )=64.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.675 E(kin)=50.142 temperature=2.850 | | Etotal =123.100 grad(E)=0.319 E(BOND)=27.213 E(ANGL)=50.901 | | E(DIHE)=10.502 E(IMPR)=24.770 E(VDW )=49.195 E(ELEC)=94.957 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8191.031 E(kin)=5753.215 temperature=327.025 | | Etotal =-13944.247 grad(E)=27.773 E(BOND)=1989.205 E(ANGL)=1564.887 | | E(DIHE)=2874.246 E(IMPR)=309.139 E(VDW )=719.103 E(ELEC)=-21470.942 | | E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=54.511 | | 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)=-8057.622 E(kin)=5743.585 temperature=326.477 | | Etotal =-13801.207 grad(E)=27.943 E(BOND)=2029.948 E(ANGL)=1585.148 | | E(DIHE)=2894.478 E(IMPR)=317.527 E(VDW )=706.650 E(ELEC)=-21417.331 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=68.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.130 E(kin)=35.662 temperature=2.027 | | Etotal =76.273 grad(E)=0.286 E(BOND)=27.827 E(ANGL)=27.980 | | E(DIHE)=11.496 E(IMPR)=11.295 E(VDW )=15.687 E(ELEC)=63.871 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7946.977 E(kin)=5756.817 temperature=327.229 | | Etotal =-13703.794 grad(E)=28.054 E(BOND)=2040.608 E(ANGL)=1599.543 | | E(DIHE)=2891.378 E(IMPR)=323.223 E(VDW )=674.532 E(ELEC)=-21314.651 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=66.429 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.549 E(kin)=45.476 temperature=2.585 | | Etotal =141.333 grad(E)=0.322 E(BOND)=29.514 E(ANGL)=43.521 | | E(DIHE)=11.439 E(IMPR)=20.075 E(VDW )=48.628 E(ELEC)=130.734 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=6.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8226.907 E(kin)=5711.589 temperature=324.659 | | Etotal =-13938.496 grad(E)=27.863 E(BOND)=2015.764 E(ANGL)=1550.635 | | E(DIHE)=2867.433 E(IMPR)=305.336 E(VDW )=749.963 E(ELEC)=-21514.167 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=72.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8219.071 E(kin)=5721.507 temperature=325.222 | | Etotal =-13940.578 grad(E)=27.757 E(BOND)=2016.539 E(ANGL)=1570.958 | | E(DIHE)=2876.999 E(IMPR)=296.479 E(VDW )=717.464 E(ELEC)=-21495.625 | | E(HARM)=0.000 E(CDIH)=13.505 E(NCS )=0.000 E(NOE )=63.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.878 E(kin)=26.959 temperature=1.532 | | Etotal =27.738 grad(E)=0.177 E(BOND)=29.841 E(ANGL)=28.424 | | E(DIHE)=4.544 E(IMPR)=10.843 E(VDW )=31.794 E(ELEC)=41.082 | | E(HARM)=0.000 E(CDIH)=3.093 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 150 steps ----------------------------- | E(kin)+E(total)=-8037.675 E(kin)=5745.047 temperature=326.560 | | Etotal =-13782.722 grad(E)=27.955 E(BOND)=2032.585 E(ANGL)=1590.014 | | E(DIHE)=2886.585 E(IMPR)=314.308 E(VDW )=688.843 E(ELEC)=-21374.976 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=65.320 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.087 E(kin)=43.567 temperature=2.476 | | Etotal =161.345 grad(E)=0.315 E(BOND)=31.722 E(ANGL)=41.396 | | E(DIHE)=11.834 E(IMPR)=21.605 E(VDW )=48.197 E(ELEC)=138.690 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=6.659 | | 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 711928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8256.568 E(kin)=5768.611 temperature=327.900 | | Etotal =-14025.179 grad(E)=27.558 E(BOND)=2064.165 E(ANGL)=1546.238 | | E(DIHE)=2869.375 E(IMPR)=304.505 E(VDW )=677.874 E(ELEC)=-21557.278 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=57.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8267.085 E(kin)=5721.686 temperature=325.232 | | Etotal =-13988.771 grad(E)=27.749 E(BOND)=2017.373 E(ANGL)=1568.434 | | E(DIHE)=2874.214 E(IMPR)=321.289 E(VDW )=731.881 E(ELEC)=-21582.950 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=69.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.105 E(kin)=34.791 temperature=1.978 | | Etotal =36.905 grad(E)=0.251 E(BOND)=30.210 E(ANGL)=31.206 | | E(DIHE)=6.532 E(IMPR)=16.208 E(VDW )=19.154 E(ELEC)=41.309 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8095.028 E(kin)=5739.207 temperature=326.228 | | Etotal =-13834.234 grad(E)=27.903 E(BOND)=2028.782 E(ANGL)=1584.619 | | E(DIHE)=2883.492 E(IMPR)=316.053 E(VDW )=699.602 E(ELEC)=-21426.969 | | E(HARM)=0.000 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=66.297 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.182 E(kin)=42.761 temperature=2.431 | | Etotal =166.809 grad(E)=0.313 E(BOND)=32.035 E(ANGL)=40.199 | | E(DIHE)=12.017 E(IMPR)=20.613 E(VDW )=46.704 E(ELEC)=151.535 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=6.941 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.01131 -0.02107 -0.00117 ang. mom. [amu A/ps] :-281917.01534-153543.05277 5560.56356 kin. ener. [Kcal/mol] : 0.20216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8656.294 E(kin)=5236.654 temperature=297.662 | | Etotal =-13892.948 grad(E)=27.639 E(BOND)=2029.279 E(ANGL)=1594.147 | | E(DIHE)=2869.375 E(IMPR)=423.712 E(VDW )=677.874 E(ELEC)=-21557.278 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=57.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9071.098 E(kin)=5382.702 temperature=305.964 | | Etotal =-14453.800 grad(E)=26.495 E(BOND)=1885.090 E(ANGL)=1458.982 | | E(DIHE)=2873.833 E(IMPR)=289.177 E(VDW )=753.007 E(ELEC)=-21790.544 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=63.894 | | 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)=-8897.681 E(kin)=5331.141 temperature=303.033 | | Etotal =-14228.822 grad(E)=27.113 E(BOND)=1926.524 E(ANGL)=1502.754 | | E(DIHE)=2879.712 E(IMPR)=304.055 E(VDW )=712.171 E(ELEC)=-21631.274 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=63.578 | | 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)=128.593 E(kin)=44.444 temperature=2.526 | | Etotal =120.396 grad(E)=0.298 E(BOND)=44.006 E(ANGL)=34.155 | | E(DIHE)=7.327 E(IMPR)=36.476 E(VDW )=25.056 E(ELEC)=55.389 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9341.823 E(kin)=5265.700 temperature=299.313 | | Etotal =-14607.523 grad(E)=26.559 E(BOND)=1898.799 E(ANGL)=1422.743 | | E(DIHE)=2890.743 E(IMPR)=273.354 E(VDW )=856.860 E(ELEC)=-22022.629 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=60.364 | | 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)=-9215.758 E(kin)=5308.165 temperature=301.727 | | Etotal =-14523.923 grad(E)=26.716 E(BOND)=1900.640 E(ANGL)=1458.842 | | E(DIHE)=2875.475 E(IMPR)=292.519 E(VDW )=823.091 E(ELEC)=-21953.557 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=65.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.958 E(kin)=38.677 temperature=2.199 | | Etotal =79.329 grad(E)=0.258 E(BOND)=33.213 E(ANGL)=35.646 | | E(DIHE)=7.685 E(IMPR)=15.217 E(VDW )=52.849 E(ELEC)=111.376 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=5.452 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9056.720 E(kin)=5319.653 temperature=302.380 | | Etotal =-14376.373 grad(E)=26.915 E(BOND)=1913.582 E(ANGL)=1480.798 | | E(DIHE)=2877.593 E(IMPR)=298.287 E(VDW )=767.631 E(ELEC)=-21792.415 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=64.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.516 E(kin)=43.216 temperature=2.456 | | Etotal =179.347 grad(E)=0.342 E(BOND)=41.077 E(ANGL)=41.239 | | E(DIHE)=7.801 E(IMPR)=28.536 E(VDW )=69.183 E(ELEC)=183.583 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9343.693 E(kin)=5341.231 temperature=303.607 | | Etotal =-14684.924 grad(E)=26.213 E(BOND)=1870.572 E(ANGL)=1372.730 | | E(DIHE)=2889.044 E(IMPR)=280.547 E(VDW )=839.266 E(ELEC)=-22014.555 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=63.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9310.234 E(kin)=5279.430 temperature=300.094 | | Etotal =-14589.664 grad(E)=26.597 E(BOND)=1888.498 E(ANGL)=1441.947 | | E(DIHE)=2887.663 E(IMPR)=282.905 E(VDW )=829.114 E(ELEC)=-21992.078 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=60.590 | | 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)=24.277 E(kin)=34.219 temperature=1.945 | | Etotal =41.963 grad(E)=0.251 E(BOND)=29.115 E(ANGL)=30.965 | | E(DIHE)=5.854 E(IMPR)=14.203 E(VDW )=18.037 E(ELEC)=30.893 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9141.224 E(kin)=5306.245 temperature=301.618 | | Etotal =-14447.470 grad(E)=26.809 E(BOND)=1905.221 E(ANGL)=1467.848 | | E(DIHE)=2880.950 E(IMPR)=293.159 E(VDW )=788.125 E(ELEC)=-21858.969 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=63.335 | | 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 150 steps ----------------------- | E(kin)+E(total)=196.662 E(kin)=44.664 temperature=2.539 | | Etotal =179.277 grad(E)=0.349 E(BOND)=39.335 E(ANGL)=42.294 | | E(DIHE)=8.633 E(IMPR)=25.743 E(VDW )=64.338 E(ELEC)=177.892 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=4.800 | | 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 717006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9314.191 E(kin)=5319.240 temperature=302.357 | | Etotal =-14633.431 grad(E)=26.626 E(BOND)=1903.688 E(ANGL)=1424.932 | | E(DIHE)=2891.792 E(IMPR)=289.984 E(VDW )=762.672 E(ELEC)=-21975.843 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=55.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9322.315 E(kin)=5274.633 temperature=299.821 | | Etotal =-14596.948 grad(E)=26.579 E(BOND)=1880.232 E(ANGL)=1439.004 | | E(DIHE)=2887.105 E(IMPR)=280.237 E(VDW )=826.850 E(ELEC)=-21985.119 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=62.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.671 E(kin)=35.570 temperature=2.022 | | Etotal =40.537 grad(E)=0.212 E(BOND)=29.195 E(ANGL)=27.595 | | E(DIHE)=6.311 E(IMPR)=12.145 E(VDW )=40.398 E(ELEC)=42.607 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9186.497 E(kin)=5298.342 temperature=301.169 | | Etotal =-14484.840 grad(E)=26.751 E(BOND)=1898.974 E(ANGL)=1460.637 | | E(DIHE)=2882.489 E(IMPR)=289.929 E(VDW )=797.806 E(ELEC)=-21890.507 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=63.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.938 E(kin)=44.720 temperature=2.542 | | Etotal =169.426 grad(E)=0.335 E(BOND)=38.609 E(ANGL)=41.085 | | E(DIHE)=8.541 E(IMPR)=23.774 E(VDW )=61.593 E(ELEC)=164.839 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=4.595 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00179 0.01555 0.01199 ang. mom. [amu A/ps] : 41955.69528 38055.89733 145430.33137 kin. ener. [Kcal/mol] : 0.13714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9733.564 E(kin)=4788.076 temperature=272.164 | | Etotal =-14521.641 grad(E)=26.852 E(BOND)=1874.049 E(ANGL)=1472.104 | | E(DIHE)=2891.792 E(IMPR)=384.241 E(VDW )=762.672 E(ELEC)=-21975.843 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=55.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10266.321 E(kin)=4888.164 temperature=277.853 | | Etotal =-15154.485 grad(E)=25.896 E(BOND)=1878.273 E(ANGL)=1287.484 | | E(DIHE)=2885.377 E(IMPR)=273.255 E(VDW )=841.786 E(ELEC)=-22396.833 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=58.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10009.360 E(kin)=4905.301 temperature=278.828 | | Etotal =-14914.661 grad(E)=26.298 E(BOND)=1820.596 E(ANGL)=1389.814 | | E(DIHE)=2891.115 E(IMPR)=281.492 E(VDW )=811.216 E(ELEC)=-22183.669 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=60.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.516 E(kin)=25.897 temperature=1.472 | | Etotal =163.214 grad(E)=0.245 E(BOND)=36.369 E(ANGL)=51.629 | | E(DIHE)=7.969 E(IMPR)=21.277 E(VDW )=24.661 E(ELEC)=127.049 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=3.687 | | 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 719296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10295.137 E(kin)=4855.737 temperature=276.010 | | Etotal =-15150.874 grad(E)=25.776 E(BOND)=1852.728 E(ANGL)=1333.195 | | E(DIHE)=2904.127 E(IMPR)=271.760 E(VDW )=943.661 E(ELEC)=-22530.875 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=59.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10308.366 E(kin)=4839.870 temperature=275.108 | | Etotal =-15148.235 grad(E)=25.932 E(BOND)=1795.658 E(ANGL)=1346.907 | | E(DIHE)=2897.546 E(IMPR)=263.178 E(VDW )=908.956 E(ELEC)=-22426.669 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=53.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.834 E(kin)=31.336 temperature=1.781 | | Etotal =33.446 grad(E)=0.148 E(BOND)=28.518 E(ANGL)=25.056 | | E(DIHE)=8.021 E(IMPR)=18.073 E(VDW )=34.441 E(ELEC)=33.578 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10158.863 E(kin)=4872.585 temperature=276.968 | | Etotal =-15031.448 grad(E)=26.115 E(BOND)=1808.127 E(ANGL)=1368.361 | | E(DIHE)=2894.330 E(IMPR)=272.335 E(VDW )=860.086 E(ELEC)=-22305.169 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=56.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.694 E(kin)=43.550 temperature=2.475 | | Etotal =165.885 grad(E)=0.273 E(BOND)=34.978 E(ANGL)=45.901 | | E(DIHE)=8.617 E(IMPR)=21.760 E(VDW )=57.319 E(ELEC)=152.960 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10474.621 E(kin)=4849.087 temperature=275.632 | | Etotal =-15323.708 grad(E)=25.649 E(BOND)=1821.428 E(ANGL)=1308.450 | | E(DIHE)=2886.787 E(IMPR)=240.049 E(VDW )=925.895 E(ELEC)=-22582.731 | | E(HARM)=0.000 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=61.261 | | 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)=-10403.157 E(kin)=4860.510 temperature=276.281 | | Etotal =-15263.667 grad(E)=25.817 E(BOND)=1789.468 E(ANGL)=1343.148 | | E(DIHE)=2894.235 E(IMPR)=264.436 E(VDW )=948.864 E(ELEC)=-22580.557 | | E(HARM)=0.000 E(CDIH)=12.905 E(NCS )=0.000 E(NOE )=63.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.574 E(kin)=24.839 temperature=1.412 | | Etotal =51.869 grad(E)=0.141 E(BOND)=33.635 E(ANGL)=23.961 | | E(DIHE)=6.844 E(IMPR)=8.794 E(VDW )=32.062 E(ELEC)=42.926 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10240.294 E(kin)=4868.560 temperature=276.739 | | Etotal =-15108.854 grad(E)=26.016 E(BOND)=1801.907 E(ANGL)=1359.956 | | E(DIHE)=2894.299 E(IMPR)=269.702 E(VDW )=889.679 E(ELEC)=-22396.965 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=59.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.045 E(kin)=38.762 temperature=2.203 | | Etotal =176.707 grad(E)=0.275 E(BOND)=35.638 E(ANGL)=41.680 | | E(DIHE)=8.070 E(IMPR)=18.850 E(VDW )=65.455 E(ELEC)=181.838 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10476.606 E(kin)=4784.869 temperature=271.982 | | Etotal =-15261.475 grad(E)=25.459 E(BOND)=1797.818 E(ANGL)=1395.267 | | E(DIHE)=2890.842 E(IMPR)=288.828 E(VDW )=941.530 E(ELEC)=-22644.899 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=58.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10494.089 E(kin)=4835.985 temperature=274.887 | | Etotal =-15330.074 grad(E)=25.659 E(BOND)=1777.739 E(ANGL)=1346.263 | | E(DIHE)=2886.630 E(IMPR)=265.187 E(VDW )=883.815 E(ELEC)=-22563.465 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=59.977 | | 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)=14.701 E(kin)=24.715 temperature=1.405 | | Etotal =28.516 grad(E)=0.142 E(BOND)=30.820 E(ANGL)=24.447 | | E(DIHE)=6.265 E(IMPR)=15.222 E(VDW )=22.929 E(ELEC)=27.745 | | E(HARM)=0.000 E(CDIH)=2.411 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10303.743 E(kin)=4860.416 temperature=276.276 | | Etotal =-15164.159 grad(E)=25.927 E(BOND)=1795.865 E(ANGL)=1356.533 | | E(DIHE)=2892.382 E(IMPR)=268.573 E(VDW )=888.213 E(ELEC)=-22438.590 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=59.337 | | 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)=203.104 E(kin)=38.452 temperature=2.186 | | Etotal =181.103 grad(E)=0.293 E(BOND)=36.049 E(ANGL)=38.568 | | E(DIHE)=8.348 E(IMPR)=18.117 E(VDW )=57.889 E(ELEC)=173.750 | | E(HARM)=0.000 E(CDIH)=2.545 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01011 0.02051 0.00674 ang. mom. [amu A/ps] : 17097.85630-168866.45565 97169.52883 kin. ener. [Kcal/mol] : 0.20038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10809.479 E(kin)=4344.359 temperature=246.942 | | Etotal =-15153.839 grad(E)=25.833 E(BOND)=1770.849 E(ANGL)=1438.952 | | E(DIHE)=2890.842 E(IMPR)=379.749 E(VDW )=941.530 E(ELEC)=-22644.899 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=58.121 | | 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 723187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11354.982 E(kin)=4386.095 temperature=249.315 | | Etotal =-15741.077 grad(E)=24.688 E(BOND)=1727.140 E(ANGL)=1258.079 | | E(DIHE)=2880.837 E(IMPR)=257.239 E(VDW )=1020.880 E(ELEC)=-22981.550 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=81.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11138.843 E(kin)=4465.341 temperature=253.819 | | Etotal =-15604.184 grad(E)=24.767 E(BOND)=1698.152 E(ANGL)=1292.122 | | E(DIHE)=2893.863 E(IMPR)=270.997 E(VDW )=898.829 E(ELEC)=-22733.816 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=62.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.561 E(kin)=39.263 temperature=2.232 | | Etotal =149.957 grad(E)=0.283 E(BOND)=33.325 E(ANGL)=38.582 | | E(DIHE)=8.184 E(IMPR)=23.810 E(VDW )=56.706 E(ELEC)=117.246 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11423.209 E(kin)=4440.936 temperature=252.432 | | Etotal =-15864.145 grad(E)=24.270 E(BOND)=1671.044 E(ANGL)=1278.667 | | E(DIHE)=2883.003 E(IMPR)=249.377 E(VDW )=1018.618 E(ELEC)=-23039.289 | | E(HARM)=0.000 E(CDIH)=12.098 E(NCS )=0.000 E(NOE )=62.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11391.070 E(kin)=4407.424 temperature=250.527 | | Etotal =-15798.494 grad(E)=24.423 E(BOND)=1686.740 E(ANGL)=1256.911 | | E(DIHE)=2886.409 E(IMPR)=263.087 E(VDW )=1032.871 E(ELEC)=-23002.552 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=63.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.929 E(kin)=28.242 temperature=1.605 | | Etotal =34.412 grad(E)=0.120 E(BOND)=28.548 E(ANGL)=24.059 | | E(DIHE)=5.871 E(IMPR)=9.054 E(VDW )=10.096 E(ELEC)=36.966 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=6.089 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11264.956 E(kin)=4436.383 temperature=252.173 | | Etotal =-15701.339 grad(E)=24.595 E(BOND)=1692.446 E(ANGL)=1274.517 | | E(DIHE)=2890.136 E(IMPR)=267.042 E(VDW )=965.850 E(ELEC)=-22868.184 | | E(HARM)=0.000 E(CDIH)=13.364 E(NCS )=0.000 E(NOE )=63.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.718 E(kin)=44.813 temperature=2.547 | | Etotal =145.859 grad(E)=0.277 E(BOND)=31.549 E(ANGL)=36.656 | | E(DIHE)=8.038 E(IMPR)=18.442 E(VDW )=78.425 E(ELEC)=160.036 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11513.843 E(kin)=4443.469 temperature=252.576 | | Etotal =-15957.312 grad(E)=23.857 E(BOND)=1677.151 E(ANGL)=1205.799 | | E(DIHE)=2882.273 E(IMPR)=243.590 E(VDW )=1085.381 E(ELEC)=-23128.403 | | E(HARM)=0.000 E(CDIH)=17.228 E(NCS )=0.000 E(NOE )=59.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11491.574 E(kin)=4408.313 temperature=250.578 | | Etotal =-15899.888 grad(E)=24.268 E(BOND)=1672.135 E(ANGL)=1250.175 | | E(DIHE)=2892.584 E(IMPR)=257.218 E(VDW )=1054.403 E(ELEC)=-23096.132 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=56.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.745 E(kin)=28.115 temperature=1.598 | | Etotal =34.869 grad(E)=0.187 E(BOND)=25.600 E(ANGL)=28.625 | | E(DIHE)=8.893 E(IMPR)=9.613 E(VDW )=24.796 E(ELEC)=45.795 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11340.496 E(kin)=4427.026 temperature=251.641 | | Etotal =-15767.522 grad(E)=24.486 E(BOND)=1685.675 E(ANGL)=1266.403 | | E(DIHE)=2890.952 E(IMPR)=263.767 E(VDW )=995.368 E(ELEC)=-22944.167 | | E(HARM)=0.000 E(CDIH)=13.411 E(NCS )=0.000 E(NOE )=61.068 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.408 E(kin)=42.159 temperature=2.396 | | Etotal =152.803 grad(E)=0.294 E(BOND)=31.204 E(ANGL)=36.064 | | E(DIHE)=8.412 E(IMPR)=16.703 E(VDW )=77.768 E(ELEC)=171.231 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11525.309 E(kin)=4426.701 temperature=251.623 | | Etotal =-15952.010 grad(E)=24.096 E(BOND)=1657.400 E(ANGL)=1248.978 | | E(DIHE)=2906.666 E(IMPR)=262.500 E(VDW )=1075.818 E(ELEC)=-23170.633 | | E(HARM)=0.000 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=51.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11524.601 E(kin)=4399.627 temperature=250.084 | | Etotal =-15924.229 grad(E)=24.249 E(BOND)=1664.110 E(ANGL)=1245.828 | | E(DIHE)=2891.297 E(IMPR)=258.809 E(VDW )=1094.367 E(ELEC)=-23150.748 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=58.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.294 E(kin)=30.584 temperature=1.738 | | Etotal =32.040 grad(E)=0.222 E(BOND)=34.233 E(ANGL)=35.512 | | E(DIHE)=7.215 E(IMPR)=10.734 E(VDW )=21.397 E(ELEC)=31.441 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11386.522 E(kin)=4420.176 temperature=251.252 | | Etotal =-15806.699 grad(E)=24.427 E(BOND)=1680.284 E(ANGL)=1261.259 | | E(DIHE)=2891.038 E(IMPR)=262.528 E(VDW )=1020.118 E(ELEC)=-22995.812 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=60.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.547 E(kin)=41.324 temperature=2.349 | | Etotal =149.575 grad(E)=0.296 E(BOND)=33.323 E(ANGL)=37.015 | | E(DIHE)=8.131 E(IMPR)=15.577 E(VDW )=80.548 E(ELEC)=173.893 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=7.021 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00818 0.02158 -0.01785 ang. mom. [amu A/ps] :-145407.04734 108149.52118 154249.72632 kin. ener. [Kcal/mol] : 0.30024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11819.730 E(kin)=4031.864 temperature=229.180 | | Etotal =-15851.594 grad(E)=24.688 E(BOND)=1632.389 E(ANGL)=1290.841 | | E(DIHE)=2906.666 E(IMPR)=346.064 E(VDW )=1075.818 E(ELEC)=-23170.633 | | E(HARM)=0.000 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=51.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12394.028 E(kin)=3989.018 temperature=226.744 | | Etotal =-16383.046 grad(E)=23.409 E(BOND)=1604.345 E(ANGL)=1111.947 | | E(DIHE)=2899.104 E(IMPR)=237.167 E(VDW )=1095.852 E(ELEC)=-23405.074 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=60.987 | | 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)=-12163.388 E(kin)=4027.538 temperature=228.934 | | Etotal =-16190.926 grad(E)=23.854 E(BOND)=1600.094 E(ANGL)=1171.355 | | E(DIHE)=2900.345 E(IMPR)=253.235 E(VDW )=1048.772 E(ELEC)=-23235.002 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=57.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.253 E(kin)=32.811 temperature=1.865 | | Etotal =150.533 grad(E)=0.300 E(BOND)=29.972 E(ANGL)=43.210 | | E(DIHE)=7.281 E(IMPR)=18.561 E(VDW )=25.965 E(ELEC)=88.189 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=3.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12559.355 E(kin)=3988.793 temperature=226.731 | | Etotal =-16548.148 grad(E)=23.072 E(BOND)=1573.057 E(ANGL)=1115.759 | | E(DIHE)=2880.455 E(IMPR)=250.181 E(VDW )=1199.822 E(ELEC)=-23634.756 | | E(HARM)=0.000 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=55.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12476.651 E(kin)=3978.056 temperature=226.121 | | Etotal =-16454.707 grad(E)=23.408 E(BOND)=1574.847 E(ANGL)=1121.539 | | E(DIHE)=2886.873 E(IMPR)=252.480 E(VDW )=1167.953 E(ELEC)=-23526.487 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=57.203 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.918 E(kin)=25.138 temperature=1.429 | | Etotal =49.712 grad(E)=0.220 E(BOND)=21.428 E(ANGL)=17.698 | | E(DIHE)=6.360 E(IMPR)=10.060 E(VDW )=20.696 E(ELEC)=49.789 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=3.519 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12320.019 E(kin)=4002.797 temperature=227.527 | | Etotal =-16322.816 grad(E)=23.631 E(BOND)=1587.471 E(ANGL)=1146.447 | | E(DIHE)=2893.609 E(IMPR)=252.858 E(VDW )=1108.362 E(ELEC)=-23380.745 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=57.433 | | 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 100 steps ----------------------- | E(kin)+E(total)=200.724 E(kin)=38.293 temperature=2.177 | | Etotal =173.092 grad(E)=0.345 E(BOND)=28.950 E(ANGL)=41.359 | | E(DIHE)=9.597 E(IMPR)=14.933 E(VDW )=64.049 E(ELEC)=162.385 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12663.349 E(kin)=3983.869 temperature=226.451 | | Etotal =-16647.218 grad(E)=23.130 E(BOND)=1559.668 E(ANGL)=1110.353 | | E(DIHE)=2894.428 E(IMPR)=228.969 E(VDW )=1135.641 E(ELEC)=-23655.126 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=63.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12634.191 E(kin)=3971.499 temperature=225.748 | | Etotal =-16605.690 grad(E)=23.156 E(BOND)=1560.444 E(ANGL)=1112.234 | | E(DIHE)=2892.190 E(IMPR)=241.387 E(VDW )=1203.660 E(ELEC)=-23686.062 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=57.955 | | 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)=31.982 E(kin)=28.311 temperature=1.609 | | Etotal =34.127 grad(E)=0.225 E(BOND)=28.080 E(ANGL)=20.659 | | E(DIHE)=5.930 E(IMPR)=10.156 E(VDW )=26.261 E(ELEC)=28.181 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12424.743 E(kin)=3992.364 temperature=226.934 | | Etotal =-16417.108 grad(E)=23.473 E(BOND)=1578.462 E(ANGL)=1135.043 | | E(DIHE)=2893.136 E(IMPR)=249.034 E(VDW )=1140.128 E(ELEC)=-23482.517 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=57.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.664 E(kin)=38.242 temperature=2.174 | | Etotal =195.304 grad(E)=0.383 E(BOND)=31.367 E(ANGL)=39.278 | | E(DIHE)=8.578 E(IMPR)=14.570 E(VDW )=70.590 E(ELEC)=196.365 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12694.787 E(kin)=3952.765 temperature=224.683 | | Etotal =-16647.552 grad(E)=23.101 E(BOND)=1590.928 E(ANGL)=1130.783 | | E(DIHE)=2891.881 E(IMPR)=235.810 E(VDW )=1181.621 E(ELEC)=-23752.568 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=60.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12709.170 E(kin)=3961.498 temperature=225.180 | | Etotal =-16670.669 grad(E)=23.045 E(BOND)=1556.351 E(ANGL)=1108.977 | | E(DIHE)=2894.918 E(IMPR)=236.488 E(VDW )=1131.495 E(ELEC)=-23670.596 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=58.762 | | 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)=18.109 E(kin)=27.495 temperature=1.563 | | Etotal =27.628 grad(E)=0.160 E(BOND)=23.068 E(ANGL)=21.296 | | E(DIHE)=5.188 E(IMPR)=10.108 E(VDW )=19.795 E(ELEC)=27.629 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=4.635 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12495.850 E(kin)=3984.648 temperature=226.496 | | Etotal =-16480.498 grad(E)=23.366 E(BOND)=1572.934 E(ANGL)=1128.526 | | E(DIHE)=2893.582 E(IMPR)=245.898 E(VDW )=1137.970 E(ELEC)=-23529.537 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=57.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.258 E(kin)=38.268 temperature=2.175 | | Etotal =202.123 grad(E)=0.388 E(BOND)=31.026 E(ANGL)=37.388 | | E(DIHE)=7.906 E(IMPR)=14.638 E(VDW )=62.041 E(ELEC)=189.058 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.292 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.00616 0.00396 -0.02664 ang. mom. [amu A/ps] : -47438.04854 -81498.15007 120651.97829 kin. ener. [Kcal/mol] : 0.26922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13104.683 E(kin)=3510.345 temperature=199.535 | | Etotal =-16615.028 grad(E)=23.205 E(BOND)=1566.890 E(ANGL)=1167.740 | | E(DIHE)=2891.881 E(IMPR)=255.415 E(VDW )=1181.621 E(ELEC)=-23752.568 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=60.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13501.260 E(kin)=3552.812 temperature=201.949 | | Etotal =-17054.072 grad(E)=22.588 E(BOND)=1481.666 E(ANGL)=1034.624 | | E(DIHE)=2883.951 E(IMPR)=231.636 E(VDW )=1185.563 E(ELEC)=-23947.574 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=61.159 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13349.514 E(kin)=3568.275 temperature=202.828 | | Etotal =-16917.790 grad(E)=22.760 E(BOND)=1500.670 E(ANGL)=1055.975 | | E(DIHE)=2895.188 E(IMPR)=229.481 E(VDW )=1142.172 E(ELEC)=-23810.901 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=58.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.022 E(kin)=33.550 temperature=1.907 | | Etotal =119.608 grad(E)=0.244 E(BOND)=26.454 E(ANGL)=34.963 | | E(DIHE)=6.209 E(IMPR)=11.282 E(VDW )=23.180 E(ELEC)=62.285 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.364 | | 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 736540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13626.479 E(kin)=3557.114 temperature=202.194 | | Etotal =-17183.593 grad(E)=22.268 E(BOND)=1480.499 E(ANGL)=1015.131 | | E(DIHE)=2885.521 E(IMPR)=213.734 E(VDW )=1241.598 E(ELEC)=-24088.182 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=57.818 | | 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)=-13559.871 E(kin)=3533.744 temperature=200.865 | | Etotal =-17093.615 grad(E)=22.408 E(BOND)=1486.277 E(ANGL)=1032.798 | | E(DIHE)=2884.197 E(IMPR)=226.354 E(VDW )=1213.084 E(ELEC)=-24005.689 | | E(HARM)=0.000 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=57.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.215 E(kin)=20.333 temperature=1.156 | | Etotal =37.509 grad(E)=0.168 E(BOND)=25.988 E(ANGL)=11.745 | | E(DIHE)=4.711 E(IMPR)=8.561 E(VDW )=11.533 E(ELEC)=41.585 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13454.692 E(kin)=3551.010 temperature=201.847 | | Etotal =-17005.702 grad(E)=22.584 E(BOND)=1493.473 E(ANGL)=1044.386 | | E(DIHE)=2889.693 E(IMPR)=227.917 E(VDW )=1177.628 E(ELEC)=-23908.295 | | E(HARM)=0.000 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=58.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.819 E(kin)=32.674 temperature=1.857 | | Etotal =124.840 grad(E)=0.273 E(BOND)=27.192 E(ANGL)=28.539 | | E(DIHE)=7.783 E(IMPR)=10.136 E(VDW )=39.904 E(ELEC)=110.860 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.028 | | 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 738736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13696.080 E(kin)=3524.771 temperature=200.355 | | Etotal =-17220.851 grad(E)=22.179 E(BOND)=1446.304 E(ANGL)=978.640 | | E(DIHE)=2889.840 E(IMPR)=238.877 E(VDW )=1288.531 E(ELEC)=-24128.228 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=51.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13680.186 E(kin)=3526.227 temperature=200.438 | | Etotal =-17206.413 grad(E)=22.203 E(BOND)=1470.366 E(ANGL)=1004.962 | | E(DIHE)=2885.189 E(IMPR)=221.952 E(VDW )=1293.442 E(ELEC)=-24155.518 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=61.611 | | 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)=17.366 E(kin)=19.147 temperature=1.088 | | Etotal =18.874 grad(E)=0.117 E(BOND)=23.231 E(ANGL)=16.564 | | E(DIHE)=6.586 E(IMPR)=9.586 E(VDW )=36.338 E(ELEC)=38.582 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.069 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13529.857 E(kin)=3542.749 temperature=201.377 | | Etotal =-17072.606 grad(E)=22.457 E(BOND)=1485.771 E(ANGL)=1031.245 | | E(DIHE)=2888.191 E(IMPR)=225.929 E(VDW )=1216.233 E(ELEC)=-23990.702 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=59.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.711 E(kin)=31.152 temperature=1.771 | | Etotal =139.503 grad(E)=0.295 E(BOND)=28.133 E(ANGL)=31.302 | | E(DIHE)=7.704 E(IMPR)=10.345 E(VDW )=66.950 E(ELEC)=149.237 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=3.808 | | 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 741091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13779.163 E(kin)=3543.672 temperature=201.430 | | Etotal =-17322.835 grad(E)=22.026 E(BOND)=1457.176 E(ANGL)=1015.545 | | E(DIHE)=2913.390 E(IMPR)=214.600 E(VDW )=1199.087 E(ELEC)=-24201.764 | | E(HARM)=0.000 E(CDIH)=13.730 E(NCS )=0.000 E(NOE )=65.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13750.837 E(kin)=3529.130 temperature=200.603 | | Etotal =-17279.968 grad(E)=22.092 E(BOND)=1465.178 E(ANGL)=1015.232 | | E(DIHE)=2902.204 E(IMPR)=218.662 E(VDW )=1226.148 E(ELEC)=-24180.857 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=59.439 | | 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)=32.115 E(kin)=23.921 temperature=1.360 | | Etotal =35.651 grad(E)=0.179 E(BOND)=29.731 E(ANGL)=14.699 | | E(DIHE)=10.311 E(IMPR)=6.300 E(VDW )=22.153 E(ELEC)=32.713 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=4.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13585.102 E(kin)=3539.344 temperature=201.184 | | Etotal =-17124.446 grad(E)=22.366 E(BOND)=1480.623 E(ANGL)=1027.242 | | E(DIHE)=2891.694 E(IMPR)=224.112 E(VDW )=1218.712 E(ELEC)=-24038.241 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=59.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.243 E(kin)=30.094 temperature=1.711 | | Etotal =151.578 grad(E)=0.313 E(BOND)=29.901 E(ANGL)=28.930 | | E(DIHE)=10.388 E(IMPR)=10.005 E(VDW )=59.185 E(ELEC)=154.114 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=4.125 | | 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] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.00115 -0.01396 0.00339 ang. mom. [amu A/ps] : 16398.38846 -9479.22081-219379.52519 kin. ener. [Kcal/mol] : 0.07322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14268.289 E(kin)=3030.437 temperature=172.256 | | Etotal =-17298.726 grad(E)=22.102 E(BOND)=1435.852 E(ANGL)=1052.220 | | E(DIHE)=2913.390 E(IMPR)=223.357 E(VDW )=1199.087 E(ELEC)=-24201.764 | | E(HARM)=0.000 E(CDIH)=13.730 E(NCS )=0.000 E(NOE )=65.402 | | 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 742639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14670.914 E(kin)=3112.675 temperature=176.931 | | Etotal =-17783.588 grad(E)=21.002 E(BOND)=1392.535 E(ANGL)=898.414 | | E(DIHE)=2891.693 E(IMPR)=205.831 E(VDW )=1327.462 E(ELEC)=-24565.131 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=53.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14492.592 E(kin)=3129.241 temperature=177.873 | | Etotal =-17621.833 grad(E)=21.386 E(BOND)=1411.931 E(ANGL)=944.439 | | E(DIHE)=2904.690 E(IMPR)=207.528 E(VDW )=1272.093 E(ELEC)=-24429.166 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=53.879 | | 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)=138.546 E(kin)=26.680 temperature=1.517 | | Etotal =129.292 grad(E)=0.253 E(BOND)=26.403 E(ANGL)=29.985 | | E(DIHE)=6.984 E(IMPR)=5.556 E(VDW )=37.019 E(ELEC)=114.194 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14732.028 E(kin)=3090.755 temperature=175.685 | | Etotal =-17822.783 grad(E)=20.805 E(BOND)=1402.770 E(ANGL)=907.268 | | E(DIHE)=2895.333 E(IMPR)=190.262 E(VDW )=1348.196 E(ELEC)=-24637.955 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=60.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14703.696 E(kin)=3085.657 temperature=175.395 | | Etotal =-17789.353 grad(E)=21.037 E(BOND)=1384.776 E(ANGL)=915.279 | | E(DIHE)=2898.581 E(IMPR)=200.975 E(VDW )=1346.911 E(ELEC)=-24604.414 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=58.050 | | 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)=17.170 E(kin)=16.609 temperature=0.944 | | Etotal =23.743 grad(E)=0.162 E(BOND)=20.202 E(ANGL)=12.849 | | E(DIHE)=3.189 E(IMPR)=8.909 E(VDW )=14.701 E(ELEC)=29.653 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14598.144 E(kin)=3107.449 temperature=176.634 | | Etotal =-17705.593 grad(E)=21.211 E(BOND)=1398.354 E(ANGL)=929.859 | | E(DIHE)=2901.636 E(IMPR)=204.251 E(VDW )=1309.502 E(ELEC)=-24516.790 | | E(HARM)=0.000 E(CDIH)=11.631 E(NCS )=0.000 E(NOE )=55.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.521 E(kin)=31.124 temperature=1.769 | | Etotal =125.123 grad(E)=0.275 E(BOND)=27.147 E(ANGL)=27.288 | | E(DIHE)=6.229 E(IMPR)=8.115 E(VDW )=46.826 E(ELEC)=120.986 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14768.674 E(kin)=3113.746 temperature=176.992 | | Etotal =-17882.420 grad(E)=20.590 E(BOND)=1399.673 E(ANGL)=895.669 | | E(DIHE)=2898.630 E(IMPR)=199.395 E(VDW )=1354.113 E(ELEC)=-24694.390 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=55.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14729.627 E(kin)=3083.241 temperature=175.258 | | Etotal =-17812.868 grad(E)=20.959 E(BOND)=1397.289 E(ANGL)=918.734 | | E(DIHE)=2895.708 E(IMPR)=199.487 E(VDW )=1337.871 E(ELEC)=-24630.933 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=57.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.651 E(kin)=24.710 temperature=1.405 | | Etotal =35.593 grad(E)=0.179 E(BOND)=19.705 E(ANGL)=15.883 | | E(DIHE)=4.660 E(IMPR)=6.428 E(VDW )=25.653 E(ELEC)=19.377 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14641.972 E(kin)=3099.380 temperature=176.175 | | Etotal =-17741.351 grad(E)=21.127 E(BOND)=1397.999 E(ANGL)=926.151 | | E(DIHE)=2899.660 E(IMPR)=202.663 E(VDW )=1318.958 E(ELEC)=-24554.838 | | E(HARM)=0.000 E(CDIH)=11.434 E(NCS )=0.000 E(NOE )=56.622 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.986 E(kin)=31.298 temperature=1.779 | | Etotal =115.831 grad(E)=0.274 E(BOND)=24.920 E(ANGL)=24.658 | | E(DIHE)=6.396 E(IMPR)=7.919 E(VDW )=43.128 E(ELEC)=113.044 | | E(HARM)=0.000 E(CDIH)=1.837 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 744966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14778.619 E(kin)=3071.061 temperature=174.565 | | Etotal =-17849.680 grad(E)=20.973 E(BOND)=1388.958 E(ANGL)=896.642 | | E(DIHE)=2893.738 E(IMPR)=217.640 E(VDW )=1351.601 E(ELEC)=-24670.333 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=60.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14772.273 E(kin)=3079.841 temperature=175.065 | | Etotal =-17852.114 grad(E)=20.886 E(BOND)=1384.041 E(ANGL)=901.033 | | E(DIHE)=2902.014 E(IMPR)=202.420 E(VDW )=1372.952 E(ELEC)=-24686.483 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=59.750 | | 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)=9.133 E(kin)=15.679 temperature=0.891 | | Etotal =16.865 grad(E)=0.094 E(BOND)=18.988 E(ANGL)=12.737 | | E(DIHE)=5.375 E(IMPR)=7.281 E(VDW )=20.761 E(ELEC)=25.607 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=2.498 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14674.547 E(kin)=3094.495 temperature=175.898 | | Etotal =-17769.042 grad(E)=21.067 E(BOND)=1394.509 E(ANGL)=919.871 | | E(DIHE)=2900.248 E(IMPR)=202.602 E(VDW )=1332.457 E(ELEC)=-24587.749 | | E(HARM)=0.000 E(CDIH)=11.615 E(NCS )=0.000 E(NOE )=57.404 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.107 E(kin)=29.457 temperature=1.674 | | Etotal =111.508 grad(E)=0.264 E(BOND)=24.339 E(ANGL)=24.797 | | E(DIHE)=6.241 E(IMPR)=7.765 E(VDW )=45.270 E(ELEC)=114.007 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.01893 0.00268 -0.03205 ang. mom. [amu A/ps] :-114154.98767 24433.15334 140430.54652 kin. ener. [Kcal/mol] : 0.49113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15139.002 E(kin)=2677.506 temperature=152.195 | | Etotal =-17816.508 grad(E)=21.139 E(BOND)=1378.837 E(ANGL)=929.270 | | E(DIHE)=2893.738 E(IMPR)=228.305 E(VDW )=1351.601 E(ELEC)=-24670.333 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=60.583 | | 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 746528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15678.659 E(kin)=2648.980 temperature=150.574 | | Etotal =-18327.639 grad(E)=19.628 E(BOND)=1315.387 E(ANGL)=817.723 | | E(DIHE)=2889.263 E(IMPR)=188.139 E(VDW )=1419.016 E(ELEC)=-25025.522 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=61.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15469.087 E(kin)=2703.720 temperature=153.685 | | Etotal =-18172.807 grad(E)=19.936 E(BOND)=1309.375 E(ANGL)=850.118 | | E(DIHE)=2893.395 E(IMPR)=191.479 E(VDW )=1369.492 E(ELEC)=-24858.259 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=59.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.441 E(kin)=31.519 temperature=1.792 | | Etotal =141.675 grad(E)=0.341 E(BOND)=31.732 E(ANGL)=24.911 | | E(DIHE)=4.954 E(IMPR)=10.809 E(VDW )=31.915 E(ELEC)=117.961 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15739.660 E(kin)=2648.007 temperature=150.518 | | Etotal =-18387.667 grad(E)=19.478 E(BOND)=1323.493 E(ANGL)=786.478 | | E(DIHE)=2881.819 E(IMPR)=184.752 E(VDW )=1475.623 E(ELEC)=-25109.973 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=56.780 | | 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)=-15717.708 E(kin)=2646.348 temperature=150.424 | | Etotal =-18364.056 grad(E)=19.494 E(BOND)=1292.950 E(ANGL)=815.446 | | E(DIHE)=2885.479 E(IMPR)=183.651 E(VDW )=1451.799 E(ELEC)=-25060.553 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=57.365 | | 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)=13.734 E(kin)=16.494 temperature=0.938 | | Etotal =17.933 grad(E)=0.123 E(BOND)=25.963 E(ANGL)=10.582 | | E(DIHE)=4.998 E(IMPR)=6.682 E(VDW )=18.716 E(ELEC)=30.099 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=3.237 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15593.397 E(kin)=2675.034 temperature=152.054 | | Etotal =-18268.431 grad(E)=19.715 E(BOND)=1301.162 E(ANGL)=832.782 | | E(DIHE)=2889.437 E(IMPR)=187.565 E(VDW )=1410.646 E(ELEC)=-24959.406 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=58.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.976 E(kin)=38.153 temperature=2.169 | | Etotal =139.071 grad(E)=0.338 E(BOND)=30.132 E(ANGL)=25.823 | | E(DIHE)=6.358 E(IMPR)=9.801 E(VDW )=48.765 E(ELEC)=132.820 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15808.833 E(kin)=2625.873 temperature=149.260 | | Etotal =-18434.706 grad(E)=19.704 E(BOND)=1305.451 E(ANGL)=814.589 | | E(DIHE)=2889.550 E(IMPR)=201.580 E(VDW )=1491.363 E(ELEC)=-25207.218 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=60.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15772.188 E(kin)=2647.391 temperature=150.483 | | Etotal =-18419.579 grad(E)=19.386 E(BOND)=1283.188 E(ANGL)=806.168 | | E(DIHE)=2888.600 E(IMPR)=187.131 E(VDW )=1492.205 E(ELEC)=-25144.431 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=57.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.620 E(kin)=12.454 temperature=0.708 | | Etotal =22.490 grad(E)=0.131 E(BOND)=24.739 E(ANGL)=15.180 | | E(DIHE)=3.879 E(IMPR)=6.341 E(VDW )=9.795 E(ELEC)=30.977 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=1.948 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15652.994 E(kin)=2665.820 temperature=151.531 | | Etotal =-18318.814 grad(E)=19.605 E(BOND)=1295.171 E(ANGL)=823.911 | | E(DIHE)=2889.158 E(IMPR)=187.420 E(VDW )=1437.832 E(ELEC)=-25021.081 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=58.201 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.388 E(kin)=34.524 temperature=1.962 | | Etotal =134.682 grad(E)=0.326 E(BOND)=29.683 E(ANGL)=26.053 | | E(DIHE)=5.668 E(IMPR)=8.803 E(VDW )=55.638 E(ELEC)=140.315 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15723.615 E(kin)=2643.217 temperature=150.246 | | Etotal =-18366.832 grad(E)=19.568 E(BOND)=1328.146 E(ANGL)=837.358 | | E(DIHE)=2911.308 E(IMPR)=194.138 E(VDW )=1371.674 E(ELEC)=-25079.840 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=60.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15768.836 E(kin)=2628.389 temperature=149.403 | | Etotal =-18397.224 grad(E)=19.387 E(BOND)=1284.306 E(ANGL)=812.730 | | E(DIHE)=2900.470 E(IMPR)=185.189 E(VDW )=1433.188 E(ELEC)=-25082.126 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=57.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.938 E(kin)=11.307 temperature=0.643 | | Etotal =32.257 grad(E)=0.121 E(BOND)=22.055 E(ANGL)=15.249 | | E(DIHE)=7.121 E(IMPR)=6.294 E(VDW )=36.717 E(ELEC)=48.459 | | E(HARM)=0.000 E(CDIH)=1.976 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 200 steps ----------------------------- | E(kin)+E(total)=-15681.955 E(kin)=2656.462 temperature=150.999 | | Etotal =-18338.417 grad(E)=19.551 E(BOND)=1292.455 E(ANGL)=821.115 | | E(DIHE)=2891.986 E(IMPR)=186.863 E(VDW )=1436.671 E(ELEC)=-25036.342 | | E(HARM)=0.000 E(CDIH)=10.734 E(NCS )=0.000 E(NOE )=58.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.921 E(kin)=34.476 temperature=1.960 | | Etotal =122.545 grad(E)=0.304 E(BOND)=28.365 E(ANGL)=24.303 | | E(DIHE)=7.795 E(IMPR)=8.304 E(VDW )=51.602 E(ELEC)=126.696 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=2.929 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01217 0.00553 -0.00448 ang. mom. [amu A/ps] : -50057.66451 91640.18014-140650.35736 kin. ener. [Kcal/mol] : 0.07008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16140.586 E(kin)=2189.726 temperature=124.469 | | Etotal =-18330.312 grad(E)=19.757 E(BOND)=1328.146 E(ANGL)=867.579 | | E(DIHE)=2911.308 E(IMPR)=200.438 E(VDW )=1371.674 E(ELEC)=-25079.840 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=60.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16674.461 E(kin)=2225.151 temperature=126.482 | | Etotal =-18899.612 grad(E)=18.150 E(BOND)=1205.123 E(ANGL)=731.128 | | E(DIHE)=2893.795 E(IMPR)=174.971 E(VDW )=1444.487 E(ELEC)=-25413.462 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=54.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16455.847 E(kin)=2264.876 temperature=128.740 | | Etotal =-18720.723 grad(E)=18.441 E(BOND)=1218.436 E(ANGL)=758.086 | | E(DIHE)=2903.809 E(IMPR)=173.370 E(VDW )=1385.436 E(ELEC)=-25227.353 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=57.517 | | 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)=158.582 E(kin)=29.231 temperature=1.662 | | Etotal =138.488 grad(E)=0.391 E(BOND)=32.204 E(ANGL)=26.446 | | E(DIHE)=8.232 E(IMPR)=10.263 E(VDW )=26.033 E(ELEC)=102.769 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=3.242 | | 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 750869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16749.731 E(kin)=2182.553 temperature=124.061 | | Etotal =-18932.284 grad(E)=17.984 E(BOND)=1228.379 E(ANGL)=716.541 | | E(DIHE)=2889.315 E(IMPR)=157.523 E(VDW )=1516.115 E(ELEC)=-25504.894 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=55.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16712.785 E(kin)=2207.018 temperature=125.452 | | Etotal =-18919.804 grad(E)=17.954 E(BOND)=1190.010 E(ANGL)=724.227 | | E(DIHE)=2888.903 E(IMPR)=168.076 E(VDW )=1495.296 E(ELEC)=-25450.829 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=54.271 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.049 E(kin)=17.790 temperature=1.011 | | Etotal =29.737 grad(E)=0.250 E(BOND)=28.305 E(ANGL)=13.987 | | E(DIHE)=2.792 E(IMPR)=6.427 E(VDW )=29.000 E(ELEC)=46.358 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16584.316 E(kin)=2235.947 temperature=127.096 | | Etotal =-18820.263 grad(E)=18.197 E(BOND)=1204.223 E(ANGL)=741.156 | | E(DIHE)=2896.356 E(IMPR)=170.723 E(VDW )=1440.366 E(ELEC)=-25339.091 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=55.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.301 E(kin)=37.714 temperature=2.144 | | Etotal =141.208 grad(E)=0.409 E(BOND)=33.483 E(ANGL)=27.095 | | E(DIHE)=9.660 E(IMPR)=8.962 E(VDW )=61.454 E(ELEC)=137.261 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16763.221 E(kin)=2193.578 temperature=124.688 | | Etotal =-18956.799 grad(E)=17.694 E(BOND)=1211.883 E(ANGL)=719.770 | | E(DIHE)=2887.985 E(IMPR)=151.509 E(VDW )=1550.786 E(ELEC)=-25545.887 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=54.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16753.839 E(kin)=2200.606 temperature=125.087 | | Etotal =-18954.445 grad(E)=17.873 E(BOND)=1191.591 E(ANGL)=713.185 | | E(DIHE)=2884.357 E(IMPR)=163.498 E(VDW )=1556.540 E(ELEC)=-25531.721 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=58.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.179 E(kin)=17.910 temperature=1.018 | | Etotal =22.260 grad(E)=0.203 E(BOND)=25.983 E(ANGL)=15.475 | | E(DIHE)=2.574 E(IMPR)=5.823 E(VDW )=21.419 E(ELEC)=39.774 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=2.963 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16640.824 E(kin)=2224.167 temperature=126.426 | | Etotal =-18864.991 grad(E)=18.089 E(BOND)=1200.012 E(ANGL)=731.832 | | E(DIHE)=2892.356 E(IMPR)=168.315 E(VDW )=1479.091 E(ELEC)=-25403.301 | | E(HARM)=0.000 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=56.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.295 E(kin)=36.506 temperature=2.075 | | Etotal =132.134 grad(E)=0.385 E(BOND)=31.748 E(ANGL)=27.260 | | E(DIHE)=9.819 E(IMPR)=8.743 E(VDW )=75.299 E(ELEC)=146.060 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16776.032 E(kin)=2199.853 temperature=125.044 | | Etotal =-18975.885 grad(E)=17.582 E(BOND)=1213.381 E(ANGL)=723.529 | | E(DIHE)=2884.677 E(IMPR)=166.132 E(VDW )=1494.501 E(ELEC)=-25519.931 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=53.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16749.401 E(kin)=2200.842 temperature=125.100 | | Etotal =-18950.243 grad(E)=17.841 E(BOND)=1193.247 E(ANGL)=732.997 | | E(DIHE)=2883.235 E(IMPR)=162.069 E(VDW )=1510.579 E(ELEC)=-25497.582 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=54.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.968 E(kin)=16.755 temperature=0.952 | | Etotal =23.510 grad(E)=0.175 E(BOND)=24.832 E(ANGL)=10.696 | | E(DIHE)=4.278 E(IMPR)=4.656 E(VDW )=19.829 E(ELEC)=23.528 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=3.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16667.968 E(kin)=2218.336 temperature=126.095 | | Etotal =-18886.304 grad(E)=18.027 E(BOND)=1198.321 E(ANGL)=732.124 | | E(DIHE)=2890.076 E(IMPR)=166.753 E(VDW )=1486.963 E(ELEC)=-25426.871 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=56.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.601 E(kin)=34.230 temperature=1.946 | | Etotal =120.812 grad(E)=0.361 E(BOND)=30.310 E(ANGL)=24.211 | | E(DIHE)=9.617 E(IMPR)=8.371 E(VDW )=67.354 E(ELEC)=133.437 | | E(HARM)=0.000 E(CDIH)=1.805 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01014 0.01098 -0.00720 ang. mom. [amu A/ps] : -41906.52556 -49603.48937-101751.47212 kin. ener. [Kcal/mol] : 0.09707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17182.807 E(kin)=1769.705 temperature=100.594 | | Etotal =-18952.512 grad(E)=17.691 E(BOND)=1213.381 E(ANGL)=746.902 | | E(DIHE)=2884.677 E(IMPR)=166.132 E(VDW )=1494.501 E(ELEC)=-25519.931 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=53.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17629.460 E(kin)=1789.922 temperature=101.743 | | Etotal =-19419.382 grad(E)=16.175 E(BOND)=1115.896 E(ANGL)=628.004 | | E(DIHE)=2884.418 E(IMPR)=142.812 E(VDW )=1574.026 E(ELEC)=-25831.930 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=56.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17460.142 E(kin)=1814.090 temperature=103.117 | | Etotal =-19274.231 grad(E)=16.521 E(BOND)=1119.232 E(ANGL)=654.976 | | E(DIHE)=2883.836 E(IMPR)=147.336 E(VDW )=1530.684 E(ELEC)=-25678.836 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=57.528 | | 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)=136.310 E(kin)=27.969 temperature=1.590 | | Etotal =114.904 grad(E)=0.346 E(BOND)=30.489 E(ANGL)=24.620 | | E(DIHE)=2.831 E(IMPR)=6.728 E(VDW )=17.122 E(ELEC)=93.261 | | E(HARM)=0.000 E(CDIH)=1.716 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 754605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17707.861 E(kin)=1759.760 temperature=100.028 | | Etotal =-19467.621 grad(E)=15.890 E(BOND)=1133.908 E(ANGL)=589.660 | | E(DIHE)=2883.908 E(IMPR)=133.936 E(VDW )=1584.639 E(ELEC)=-25857.514 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=55.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17692.701 E(kin)=1767.641 temperature=100.476 | | Etotal =-19460.342 grad(E)=16.007 E(BOND)=1093.593 E(ANGL)=611.423 | | E(DIHE)=2883.074 E(IMPR)=140.462 E(VDW )=1607.906 E(ELEC)=-25862.429 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=55.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.151 E(kin)=14.882 temperature=0.846 | | Etotal =16.490 grad(E)=0.171 E(BOND)=26.722 E(ANGL)=9.053 | | E(DIHE)=2.468 E(IMPR)=5.475 E(VDW )=13.540 E(ELEC)=27.964 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=1.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17576.421 E(kin)=1790.865 temperature=101.797 | | Etotal =-19367.286 grad(E)=16.264 E(BOND)=1106.413 E(ANGL)=633.199 | | E(DIHE)=2883.455 E(IMPR)=143.899 E(VDW )=1569.295 E(ELEC)=-25770.632 | | E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=56.701 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.772 E(kin)=32.268 temperature=1.834 | | Etotal =124.083 grad(E)=0.375 E(BOND)=31.403 E(ANGL)=28.606 | | E(DIHE)=2.683 E(IMPR)=7.031 E(VDW )=41.582 E(ELEC)=114.745 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17750.134 E(kin)=1758.264 temperature=99.943 | | Etotal =-19508.398 grad(E)=15.845 E(BOND)=1120.784 E(ANGL)=605.782 | | E(DIHE)=2885.386 E(IMPR)=147.252 E(VDW )=1556.657 E(ELEC)=-25887.145 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=53.649 | | 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)=-17733.501 E(kin)=1764.566 temperature=100.302 | | Etotal =-19498.067 grad(E)=15.899 E(BOND)=1086.247 E(ANGL)=608.007 | | E(DIHE)=2886.745 E(IMPR)=142.573 E(VDW )=1576.958 E(ELEC)=-25864.307 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=57.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.422 E(kin)=8.502 temperature=0.483 | | Etotal =14.239 grad(E)=0.103 E(BOND)=26.741 E(ANGL)=8.976 | | E(DIHE)=3.079 E(IMPR)=6.532 E(VDW )=10.550 E(ELEC)=29.302 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=2.377 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17628.781 E(kin)=1782.099 temperature=101.298 | | Etotal =-19410.880 grad(E)=16.142 E(BOND)=1099.691 E(ANGL)=624.802 | | E(DIHE)=2884.552 E(IMPR)=143.457 E(VDW )=1571.849 E(ELEC)=-25801.857 | | E(HARM)=0.000 E(CDIH)=9.817 E(NCS )=0.000 E(NOE )=56.809 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.600 E(kin)=29.529 temperature=1.678 | | Etotal =118.882 grad(E)=0.356 E(BOND)=31.403 E(ANGL)=26.710 | | E(DIHE)=3.220 E(IMPR)=6.897 E(VDW )=34.682 E(ELEC)=104.947 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=2.339 | | 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 756508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17735.837 E(kin)=1754.099 temperature=99.707 | | Etotal =-19489.935 grad(E)=15.974 E(BOND)=1118.541 E(ANGL)=629.951 | | E(DIHE)=2905.561 E(IMPR)=145.573 E(VDW )=1570.896 E(ELEC)=-25922.420 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=54.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17745.694 E(kin)=1757.536 temperature=99.902 | | Etotal =-19503.230 grad(E)=15.883 E(BOND)=1083.452 E(ANGL)=610.678 | | E(DIHE)=2900.893 E(IMPR)=142.008 E(VDW )=1579.769 E(ELEC)=-25882.278 | | E(HARM)=0.000 E(CDIH)=8.370 E(NCS )=0.000 E(NOE )=53.878 | | 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)=8.107 E(kin)=11.120 temperature=0.632 | | Etotal =13.930 grad(E)=0.154 E(BOND)=26.667 E(ANGL)=8.473 | | E(DIHE)=6.437 E(IMPR)=4.020 E(VDW )=16.044 E(ELEC)=27.768 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17658.009 E(kin)=1775.958 temperature=100.949 | | Etotal =-19433.967 grad(E)=16.077 E(BOND)=1095.631 E(ANGL)=621.271 | | E(DIHE)=2888.637 E(IMPR)=143.095 E(VDW )=1573.829 E(ELEC)=-25821.963 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=56.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.133 E(kin)=28.249 temperature=1.606 | | Etotal =110.667 grad(E)=0.337 E(BOND)=31.094 E(ANGL)=24.298 | | E(DIHE)=8.258 E(IMPR)=6.333 E(VDW )=31.277 E(ELEC)=98.315 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.00041 0.00378 -0.00520 ang. mom. [amu A/ps] : -44080.57997 -54896.85759-164074.53516 kin. ener. [Kcal/mol] : 0.01465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18180.063 E(kin)=1309.873 temperature=74.456 | | Etotal =-19489.935 grad(E)=15.974 E(BOND)=1118.541 E(ANGL)=629.951 | | E(DIHE)=2905.561 E(IMPR)=145.573 E(VDW )=1570.896 E(ELEC)=-25922.420 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=54.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18618.395 E(kin)=1325.056 temperature=75.319 | | Etotal =-19943.450 grad(E)=14.148 E(BOND)=1032.449 E(ANGL)=547.930 | | E(DIHE)=2885.541 E(IMPR)=121.882 E(VDW )=1605.656 E(ELEC)=-26200.849 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=54.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18456.730 E(kin)=1372.999 temperature=78.044 | | Etotal =-19829.729 grad(E)=14.290 E(BOND)=1001.634 E(ANGL)=544.302 | | E(DIHE)=2898.724 E(IMPR)=123.231 E(VDW )=1568.998 E(ELEC)=-26028.072 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=52.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.919 E(kin)=31.556 temperature=1.794 | | Etotal =113.683 grad(E)=0.460 E(BOND)=28.234 E(ANGL)=23.633 | | E(DIHE)=6.220 E(IMPR)=6.564 E(VDW )=20.233 E(ELEC)=70.861 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=1.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18712.352 E(kin)=1310.830 temperature=74.510 | | Etotal =-20023.182 grad(E)=13.585 E(BOND)=1037.732 E(ANGL)=504.864 | | E(DIHE)=2879.595 E(IMPR)=116.702 E(VDW )=1695.920 E(ELEC)=-26318.559 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=50.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18681.168 E(kin)=1330.026 temperature=75.601 | | Etotal =-20011.194 grad(E)=13.749 E(BOND)=983.332 E(ANGL)=520.071 | | E(DIHE)=2882.139 E(IMPR)=120.698 E(VDW )=1669.530 E(ELEC)=-26248.975 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=54.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.530 E(kin)=14.034 temperature=0.798 | | Etotal =25.476 grad(E)=0.209 E(BOND)=28.628 E(ANGL)=12.693 | | E(DIHE)=3.435 E(IMPR)=4.255 E(VDW )=26.471 E(ELEC)=41.690 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18568.949 E(kin)=1351.512 temperature=76.823 | | Etotal =-19920.461 grad(E)=14.019 E(BOND)=992.483 E(ANGL)=532.187 | | E(DIHE)=2890.432 E(IMPR)=121.964 E(VDW )=1619.264 E(ELEC)=-26138.524 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=53.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.121 E(kin)=32.527 temperature=1.849 | | Etotal =122.551 grad(E)=0.448 E(BOND)=29.868 E(ANGL)=22.508 | | E(DIHE)=9.696 E(IMPR)=5.674 E(VDW )=55.513 E(ELEC)=124.816 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=1.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18719.952 E(kin)=1350.467 temperature=76.763 | | Etotal =-20070.419 grad(E)=13.427 E(BOND)=989.790 E(ANGL)=497.696 | | E(DIHE)=2877.380 E(IMPR)=121.431 E(VDW )=1667.772 E(ELEC)=-26289.903 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=56.988 | | 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)=-18711.457 E(kin)=1321.336 temperature=75.107 | | Etotal =-20032.793 grad(E)=13.685 E(BOND)=980.609 E(ANGL)=515.179 | | E(DIHE)=2882.058 E(IMPR)=117.930 E(VDW )=1698.437 E(ELEC)=-26291.114 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=55.476 | | 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)=3.652 E(kin)=12.553 temperature=0.714 | | Etotal =13.342 grad(E)=0.168 E(BOND)=24.517 E(ANGL)=9.905 | | E(DIHE)=2.903 E(IMPR)=4.201 E(VDW )=13.846 E(ELEC)=28.075 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=1.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18616.451 E(kin)=1341.454 temperature=76.251 | | Etotal =-19957.905 grad(E)=13.908 E(BOND)=988.525 E(ANGL)=526.517 | | E(DIHE)=2887.641 E(IMPR)=120.620 E(VDW )=1645.655 E(ELEC)=-26189.387 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=54.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.076 E(kin)=30.988 temperature=1.761 | | Etotal =113.472 grad(E)=0.410 E(BOND)=28.747 E(ANGL)=20.850 | | E(DIHE)=9.003 E(IMPR)=5.565 E(VDW )=59.257 E(ELEC)=125.790 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18710.799 E(kin)=1303.410 temperature=74.089 | | Etotal =-20014.209 grad(E)=13.783 E(BOND)=1011.459 E(ANGL)=530.386 | | E(DIHE)=2866.663 E(IMPR)=122.701 E(VDW )=1631.462 E(ELEC)=-26237.423 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=53.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18723.357 E(kin)=1317.481 temperature=74.888 | | Etotal =-20040.838 grad(E)=13.660 E(BOND)=977.632 E(ANGL)=519.686 | | E(DIHE)=2875.491 E(IMPR)=117.481 E(VDW )=1635.751 E(ELEC)=-26229.204 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=53.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.438 E(kin)=10.386 temperature=0.590 | | Etotal =12.189 grad(E)=0.115 E(BOND)=29.349 E(ANGL)=9.710 | | E(DIHE)=3.536 E(IMPR)=4.161 E(VDW )=23.062 E(ELEC)=35.193 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18643.178 E(kin)=1335.460 temperature=75.910 | | Etotal =-19978.638 grad(E)=13.846 E(BOND)=985.802 E(ANGL)=524.810 | | E(DIHE)=2884.603 E(IMPR)=119.835 E(VDW )=1643.179 E(ELEC)=-26199.341 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=53.874 | | 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)=129.062 E(kin)=29.239 temperature=1.662 | | Etotal =104.803 grad(E)=0.375 E(BOND)=29.281 E(ANGL)=18.930 | | E(DIHE)=9.571 E(IMPR)=5.422 E(VDW )=52.772 E(ELEC)=111.688 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=1.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00919 -0.00339 -0.00749 ang. mom. [amu A/ps] : 16565.88374 -69446.41686 -19018.22654 kin. ener. [Kcal/mol] : 0.05361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19140.636 E(kin)=873.573 temperature=49.656 | | Etotal =-20014.209 grad(E)=13.783 E(BOND)=1011.459 E(ANGL)=530.386 | | E(DIHE)=2866.663 E(IMPR)=122.701 E(VDW )=1631.462 E(ELEC)=-26237.423 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=53.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19606.624 E(kin)=896.993 temperature=50.987 | | Etotal =-20503.617 grad(E)=11.267 E(BOND)=906.880 E(ANGL)=427.725 | | E(DIHE)=2869.624 E(IMPR)=95.099 E(VDW )=1694.749 E(ELEC)=-26562.280 | | E(HARM)=0.000 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=55.662 | | 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)=-19436.436 E(kin)=936.554 temperature=53.236 | | Etotal =-20372.990 grad(E)=11.756 E(BOND)=892.384 E(ANGL)=445.608 | | E(DIHE)=2869.419 E(IMPR)=102.256 E(VDW )=1616.162 E(ELEC)=-26360.372 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=52.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.732 E(kin)=33.578 temperature=1.909 | | Etotal =116.480 grad(E)=0.546 E(BOND)=32.206 E(ANGL)=22.008 | | E(DIHE)=1.911 E(IMPR)=5.956 E(VDW )=36.718 E(ELEC)=102.990 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.142 | | 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 765227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19653.997 E(kin)=879.201 temperature=49.976 | | Etotal =-20533.198 grad(E)=11.015 E(BOND)=928.124 E(ANGL)=421.347 | | E(DIHE)=2869.627 E(IMPR)=95.568 E(VDW )=1797.897 E(ELEC)=-26702.660 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=48.914 | | 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)=-19634.660 E(kin)=884.817 temperature=50.295 | | Etotal =-20519.477 grad(E)=11.166 E(BOND)=879.816 E(ANGL)=424.542 | | E(DIHE)=2871.327 E(IMPR)=97.565 E(VDW )=1757.161 E(ELEC)=-26610.318 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=52.011 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.556 E(kin)=12.895 temperature=0.733 | | Etotal =16.084 grad(E)=0.238 E(BOND)=25.442 E(ANGL)=9.155 | | E(DIHE)=2.857 E(IMPR)=2.294 E(VDW )=28.115 E(ELEC)=47.728 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=2.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19535.548 E(kin)=910.686 temperature=51.765 | | Etotal =-20446.233 grad(E)=11.461 E(BOND)=886.100 E(ANGL)=435.075 | | E(DIHE)=2870.373 E(IMPR)=99.911 E(VDW )=1686.661 E(ELEC)=-26485.345 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=52.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.188 E(kin)=36.278 temperature=2.062 | | Etotal =110.805 grad(E)=0.514 E(BOND)=29.694 E(ANGL)=19.875 | | E(DIHE)=2.611 E(IMPR)=5.086 E(VDW )=77.714 E(ELEC)=148.528 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=2.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19659.714 E(kin)=887.180 temperature=50.429 | | Etotal =-20546.894 grad(E)=11.032 E(BOND)=889.003 E(ANGL)=432.597 | | E(DIHE)=2879.648 E(IMPR)=91.620 E(VDW )=1694.972 E(ELEC)=-26596.103 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=53.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19661.695 E(kin)=880.644 temperature=50.058 | | Etotal =-20542.339 grad(E)=11.081 E(BOND)=873.639 E(ANGL)=425.304 | | E(DIHE)=2874.446 E(IMPR)=96.120 E(VDW )=1748.428 E(ELEC)=-26621.643 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.419 E(kin)=9.655 temperature=0.549 | | Etotal =9.697 grad(E)=0.149 E(BOND)=22.354 E(ANGL)=6.994 | | E(DIHE)=3.109 E(IMPR)=3.182 E(VDW )=31.367 E(ELEC)=35.474 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.597 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19577.597 E(kin)=900.672 temperature=51.196 | | Etotal =-20478.268 grad(E)=11.334 E(BOND)=881.947 E(ANGL)=431.818 | | E(DIHE)=2871.731 E(IMPR)=98.647 E(VDW )=1707.250 E(ELEC)=-26530.778 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=52.841 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.738 E(kin)=33.302 temperature=1.893 | | Etotal =101.336 grad(E)=0.464 E(BOND)=28.087 E(ANGL)=17.346 | | E(DIHE)=3.384 E(IMPR)=4.880 E(VDW )=72.126 E(ELEC)=138.762 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=2.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19637.947 E(kin)=870.914 temperature=49.505 | | Etotal =-20508.861 grad(E)=11.333 E(BOND)=908.336 E(ANGL)=436.073 | | E(DIHE)=2882.782 E(IMPR)=96.362 E(VDW )=1671.382 E(ELEC)=-26561.107 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=50.053 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19644.611 E(kin)=876.882 temperature=49.844 | | Etotal =-20521.493 grad(E)=11.131 E(BOND)=873.121 E(ANGL)=421.900 | | E(DIHE)=2884.644 E(IMPR)=94.411 E(VDW )=1692.261 E(ELEC)=-26548.241 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=52.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.119 E(kin)=6.953 temperature=0.395 | | Etotal =9.744 grad(E)=0.091 E(BOND)=21.087 E(ANGL)=5.891 | | E(DIHE)=3.318 E(IMPR)=3.575 E(VDW )=10.743 E(ELEC)=21.211 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19594.350 E(kin)=894.724 temperature=50.858 | | Etotal =-20489.075 grad(E)=11.283 E(BOND)=879.740 E(ANGL)=429.338 | | E(DIHE)=2874.959 E(IMPR)=97.588 E(VDW )=1703.503 E(ELEC)=-26535.144 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=52.653 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.133 E(kin)=30.821 temperature=1.752 | | Etotal =89.866 grad(E)=0.414 E(BOND)=26.785 E(ANGL)=15.899 | | E(DIHE)=6.527 E(IMPR)=4.942 E(VDW )=63.028 E(ELEC)=120.875 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.093 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : -0.01089 0.00894 0.00113 ang. mom. [amu A/ps] : -5844.38668 76320.09625 -59938.95768 kin. ener. [Kcal/mol] : 0.07047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20068.502 E(kin)=440.359 temperature=25.031 | | Etotal =-20508.861 grad(E)=11.333 E(BOND)=908.336 E(ANGL)=436.073 | | E(DIHE)=2882.782 E(IMPR)=96.362 E(VDW )=1671.382 E(ELEC)=-26561.107 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=50.053 | | 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 767364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20540.931 E(kin)=458.169 temperature=26.043 | | Etotal =-20999.100 grad(E)=7.848 E(BOND)=787.157 E(ANGL)=329.478 | | E(DIHE)=2873.975 E(IMPR)=75.914 E(VDW )=1738.938 E(ELEC)=-26865.213 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=52.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20370.244 E(kin)=497.400 temperature=28.273 | | Etotal =-20867.644 grad(E)=8.605 E(BOND)=788.779 E(ANGL)=348.683 | | E(DIHE)=2879.190 E(IMPR)=78.731 E(VDW )=1689.808 E(ELEC)=-26713.309 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=52.620 | | 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)=144.159 E(kin)=33.314 temperature=1.894 | | Etotal =118.072 grad(E)=0.725 E(BOND)=25.091 E(ANGL)=21.378 | | E(DIHE)=3.729 E(IMPR)=5.633 E(VDW )=23.336 E(ELEC)=100.210 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=0.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20597.998 E(kin)=439.568 temperature=24.986 | | Etotal =-21037.566 grad(E)=7.503 E(BOND)=799.094 E(ANGL)=316.727 | | E(DIHE)=2870.852 E(IMPR)=71.214 E(VDW )=1828.623 E(ELEC)=-26981.540 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=50.176 | | 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)=-20577.243 E(kin)=446.194 temperature=25.363 | | Etotal =-21023.437 grad(E)=7.762 E(BOND)=771.936 E(ANGL)=326.567 | | E(DIHE)=2873.664 E(IMPR)=72.079 E(VDW )=1804.346 E(ELEC)=-26931.588 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=52.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.624 E(kin)=9.895 temperature=0.562 | | Etotal =16.780 grad(E)=0.298 E(BOND)=19.529 E(ANGL)=8.447 | | E(DIHE)=1.956 E(IMPR)=1.912 E(VDW )=25.772 E(ELEC)=38.853 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20473.743 E(kin)=471.797 temperature=26.818 | | Etotal =-20945.540 grad(E)=8.184 E(BOND)=780.357 E(ANGL)=337.625 | | E(DIHE)=2876.427 E(IMPR)=75.405 E(VDW )=1747.077 E(ELEC)=-26822.448 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=52.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.744 E(kin)=35.488 temperature=2.017 | | Etotal =114.800 grad(E)=0.696 E(BOND)=24.008 E(ANGL)=19.659 | | E(DIHE)=4.062 E(IMPR)=5.362 E(VDW )=62.323 E(ELEC)=132.993 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=1.242 | | 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 768976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20589.843 E(kin)=448.263 temperature=25.480 | | Etotal =-21038.106 grad(E)=7.606 E(BOND)=783.748 E(ANGL)=324.133 | | E(DIHE)=2864.435 E(IMPR)=72.888 E(VDW )=1789.402 E(ELEC)=-26932.945 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=52.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20595.396 E(kin)=439.197 temperature=24.965 | | Etotal =-21034.592 grad(E)=7.691 E(BOND)=769.785 E(ANGL)=325.466 | | E(DIHE)=2867.338 E(IMPR)=74.373 E(VDW )=1807.488 E(ELEC)=-26938.372 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=51.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.286 E(kin)=7.091 temperature=0.403 | | Etotal =7.749 grad(E)=0.168 E(BOND)=18.916 E(ANGL)=4.963 | | E(DIHE)=2.465 E(IMPR)=1.830 E(VDW )=10.227 E(ELEC)=19.427 | | E(HARM)=0.000 E(CDIH)=0.455 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20514.294 E(kin)=460.930 temperature=26.200 | | Etotal =-20975.224 grad(E)=8.019 E(BOND)=776.833 E(ANGL)=333.572 | | E(DIHE)=2873.397 E(IMPR)=75.061 E(VDW )=1767.214 E(ELEC)=-26861.090 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=52.337 | | 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)=132.110 E(kin)=33.053 temperature=1.879 | | Etotal =102.803 grad(E)=0.622 E(BOND)=22.986 E(ANGL)=17.283 | | E(DIHE)=5.602 E(IMPR)=4.530 E(VDW )=58.611 E(ELEC)=122.080 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=1.267 | | 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 769810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20575.724 E(kin)=430.390 temperature=24.464 | | Etotal =-21006.114 grad(E)=7.978 E(BOND)=793.448 E(ANGL)=345.223 | | E(DIHE)=2862.558 E(IMPR)=75.899 E(VDW )=1748.686 E(ELEC)=-26888.247 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.239 | | 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)=-20585.795 E(kin)=437.872 temperature=24.890 | | Etotal =-21023.667 grad(E)=7.737 E(BOND)=768.949 E(ANGL)=326.130 | | E(DIHE)=2864.890 E(IMPR)=74.616 E(VDW )=1753.579 E(ELEC)=-26869.898 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=50.899 | | 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)=5.070 E(kin)=4.614 temperature=0.262 | | Etotal =7.431 grad(E)=0.097 E(BOND)=19.000 E(ANGL)=6.406 | | E(DIHE)=1.209 E(IMPR)=2.089 E(VDW )=14.885 E(ELEC)=21.331 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20532.169 E(kin)=455.166 temperature=25.873 | | Etotal =-20987.335 grad(E)=7.949 E(BOND)=774.862 E(ANGL)=331.711 | | E(DIHE)=2871.271 E(IMPR)=74.950 E(VDW )=1763.805 E(ELEC)=-26863.292 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=51.978 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.553 E(kin)=30.404 temperature=1.728 | | Etotal =91.543 grad(E)=0.554 E(BOND)=22.320 E(ANGL)=15.642 | | E(DIHE)=6.122 E(IMPR)=4.064 E(VDW )=51.640 E(ELEC)=106.330 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.395 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61608 8.77972 22.26684 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17706 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21006.114 grad(E)=7.978 E(BOND)=793.448 E(ANGL)=345.223 | | E(DIHE)=2862.558 E(IMPR)=75.899 E(VDW )=1748.686 E(ELEC)=-26888.247 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21013.973 grad(E)=7.741 E(BOND)=789.458 E(ANGL)=341.728 | | E(DIHE)=2862.526 E(IMPR)=75.287 E(VDW )=1748.536 E(ELEC)=-26887.818 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=50.232 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21073.985 grad(E)=5.750 E(BOND)=757.686 E(ANGL)=315.302 | | E(DIHE)=2862.274 E(IMPR)=71.177 E(VDW )=1747.270 E(ELEC)=-26883.957 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=50.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21139.712 grad(E)=4.417 E(BOND)=709.907 E(ANGL)=288.952 | | E(DIHE)=2861.978 E(IMPR)=72.306 E(VDW )=1744.625 E(ELEC)=-26873.884 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=50.031 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21159.584 grad(E)=6.979 E(BOND)=683.445 E(ANGL)=281.801 | | E(DIHE)=2861.753 E(IMPR)=86.514 E(VDW )=1742.075 E(ELEC)=-26871.227 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=49.809 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21166.737 grad(E)=4.364 E(BOND)=690.101 E(ANGL)=283.560 | | E(DIHE)=2861.801 E(IMPR)=70.887 E(VDW )=1742.890 E(ELEC)=-26872.130 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=49.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21199.438 grad(E)=2.374 E(BOND)=674.511 E(ANGL)=275.948 | | E(DIHE)=2861.907 E(IMPR)=64.520 E(VDW )=1740.632 E(ELEC)=-26872.750 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=49.676 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21201.416 grad(E)=2.800 E(BOND)=673.072 E(ANGL)=275.034 | | E(DIHE)=2861.981 E(IMPR)=65.725 E(VDW )=1739.999 E(ELEC)=-26872.947 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=49.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21214.987 grad(E)=2.646 E(BOND)=668.991 E(ANGL)=272.031 | | E(DIHE)=2861.914 E(IMPR)=63.306 E(VDW )=1738.439 E(ELEC)=-26875.199 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=49.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21215.021 grad(E)=2.518 E(BOND)=669.078 E(ANGL)=272.097 | | E(DIHE)=2861.914 E(IMPR)=62.937 E(VDW )=1738.509 E(ELEC)=-26875.093 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=49.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21228.255 grad(E)=2.373 E(BOND)=664.388 E(ANGL)=268.873 | | E(DIHE)=2861.728 E(IMPR)=62.481 E(VDW )=1736.683 E(ELEC)=-26877.829 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=49.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21228.830 grad(E)=2.910 E(BOND)=663.772 E(ANGL)=268.399 | | E(DIHE)=2861.693 E(IMPR)=64.179 E(VDW )=1736.244 E(ELEC)=-26878.528 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=49.378 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21246.269 grad(E)=1.924 E(BOND)=660.176 E(ANGL)=265.369 | | E(DIHE)=2861.698 E(IMPR)=60.171 E(VDW )=1733.821 E(ELEC)=-26882.752 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=49.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21247.562 grad(E)=2.395 E(BOND)=660.246 E(ANGL)=265.168 | | E(DIHE)=2861.727 E(IMPR)=61.267 E(VDW )=1733.061 E(ELEC)=-26884.243 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=49.206 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.373 grad(E)=2.761 E(BOND)=658.696 E(ANGL)=262.297 | | E(DIHE)=2861.989 E(IMPR)=62.404 E(VDW )=1731.062 E(ELEC)=-26890.763 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=49.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.429 grad(E)=2.580 E(BOND)=658.627 E(ANGL)=262.385 | | E(DIHE)=2861.968 E(IMPR)=61.808 E(VDW )=1731.176 E(ELEC)=-26890.347 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=49.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.100 grad(E)=1.967 E(BOND)=660.383 E(ANGL)=259.358 | | E(DIHE)=2862.252 E(IMPR)=59.453 E(VDW )=1729.569 E(ELEC)=-26900.090 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=49.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21274.961 grad(E)=2.447 E(BOND)=661.927 E(ANGL)=259.016 | | E(DIHE)=2862.362 E(IMPR)=60.618 E(VDW )=1729.177 E(ELEC)=-26903.073 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=49.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21292.689 grad(E)=2.000 E(BOND)=665.190 E(ANGL)=256.128 | | E(DIHE)=2862.379 E(IMPR)=59.749 E(VDW )=1727.542 E(ELEC)=-26919.183 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=49.396 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21294.069 grad(E)=2.583 E(BOND)=667.813 E(ANGL)=256.244 | | E(DIHE)=2862.412 E(IMPR)=61.633 E(VDW )=1727.151 E(ELEC)=-26925.074 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=49.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21296.248 grad(E)=5.452 E(BOND)=676.142 E(ANGL)=256.280 | | E(DIHE)=2862.566 E(IMPR)=72.615 E(VDW )=1726.304 E(ELEC)=-26946.473 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=50.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21304.196 grad(E)=2.628 E(BOND)=670.591 E(ANGL)=255.515 | | E(DIHE)=2862.468 E(IMPR)=61.171 E(VDW )=1726.485 E(ELEC)=-26936.444 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=49.789 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21315.584 grad(E)=1.539 E(BOND)=673.371 E(ANGL)=254.189 | | E(DIHE)=2862.596 E(IMPR)=58.309 E(VDW )=1726.261 E(ELEC)=-26946.328 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=50.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21315.764 grad(E)=1.718 E(BOND)=674.199 E(ANGL)=254.192 | | E(DIHE)=2862.620 E(IMPR)=58.653 E(VDW )=1726.274 E(ELEC)=-26947.729 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=50.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21322.660 grad(E)=1.176 E(BOND)=673.466 E(ANGL)=252.407 | | E(DIHE)=2862.681 E(IMPR)=57.297 E(VDW )=1726.173 E(ELEC)=-26950.598 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.939 grad(E)=1.590 E(BOND)=674.007 E(ANGL)=251.817 | | E(DIHE)=2862.753 E(IMPR)=57.905 E(VDW )=1726.187 E(ELEC)=-26952.465 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=50.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21332.283 grad(E)=1.802 E(BOND)=671.659 E(ANGL)=249.840 | | E(DIHE)=2862.794 E(IMPR)=57.860 E(VDW )=1726.159 E(ELEC)=-26956.531 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=50.083 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21332.600 grad(E)=2.197 E(BOND)=671.545 E(ANGL)=249.625 | | E(DIHE)=2862.814 E(IMPR)=58.735 E(VDW )=1726.201 E(ELEC)=-26957.488 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=50.076 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21339.333 grad(E)=2.351 E(BOND)=669.747 E(ANGL)=249.515 | | E(DIHE)=2862.935 E(IMPR)=59.265 E(VDW )=1726.658 E(ELEC)=-26963.589 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=50.068 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21339.684 grad(E)=1.881 E(BOND)=669.818 E(ANGL)=249.341 | | E(DIHE)=2862.906 E(IMPR)=58.099 E(VDW )=1726.534 E(ELEC)=-26962.482 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=50.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21347.161 grad(E)=1.176 E(BOND)=666.907 E(ANGL)=249.118 | | E(DIHE)=2862.878 E(IMPR)=56.857 E(VDW )=1726.994 E(ELEC)=-26966.029 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=50.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21348.927 grad(E)=1.495 E(BOND)=666.046 E(ANGL)=249.677 | | E(DIHE)=2862.889 E(IMPR)=57.574 E(VDW )=1727.496 E(ELEC)=-26968.774 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=50.132 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21352.494 grad(E)=2.411 E(BOND)=663.827 E(ANGL)=249.300 | | E(DIHE)=2862.904 E(IMPR)=59.038 E(VDW )=1728.540 E(ELEC)=-26972.304 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=50.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21353.125 grad(E)=1.688 E(BOND)=664.096 E(ANGL)=249.221 | | E(DIHE)=2862.895 E(IMPR)=57.581 E(VDW )=1728.220 E(ELEC)=-26971.321 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=50.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21357.667 grad(E)=1.261 E(BOND)=662.543 E(ANGL)=248.458 | | E(DIHE)=2862.837 E(IMPR)=56.757 E(VDW )=1729.207 E(ELEC)=-26973.669 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=50.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.698 grad(E)=1.367 E(BOND)=662.482 E(ANGL)=248.446 | | E(DIHE)=2862.833 E(IMPR)=56.912 E(VDW )=1729.303 E(ELEC)=-26973.879 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=50.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21362.529 grad(E)=1.048 E(BOND)=661.809 E(ANGL)=247.557 | | E(DIHE)=2862.648 E(IMPR)=56.432 E(VDW )=1730.291 E(ELEC)=-26977.348 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=49.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21365.497 grad(E)=1.622 E(BOND)=662.236 E(ANGL)=247.206 | | E(DIHE)=2862.384 E(IMPR)=57.579 E(VDW )=1732.068 E(ELEC)=-26982.906 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=49.789 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21369.916 grad(E)=2.377 E(BOND)=665.420 E(ANGL)=248.122 | | E(DIHE)=2862.194 E(IMPR)=59.599 E(VDW )=1735.660 E(ELEC)=-26996.339 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21370.937 grad(E)=1.585 E(BOND)=664.063 E(ANGL)=247.551 | | E(DIHE)=2862.237 E(IMPR)=57.428 E(VDW )=1734.507 E(ELEC)=-26992.290 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=49.535 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.747 grad(E)=1.306 E(BOND)=666.508 E(ANGL)=247.574 | | E(DIHE)=2862.077 E(IMPR)=57.048 E(VDW )=1737.221 E(ELEC)=-27002.444 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=49.301 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21376.826 grad(E)=1.462 E(BOND)=667.014 E(ANGL)=247.690 | | E(DIHE)=2862.060 E(IMPR)=57.341 E(VDW )=1737.599 E(ELEC)=-27003.769 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=49.272 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21381.931 grad(E)=1.366 E(BOND)=669.002 E(ANGL)=246.443 | | E(DIHE)=2861.877 E(IMPR)=57.048 E(VDW )=1740.485 E(ELEC)=-27011.938 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21381.933 grad(E)=1.394 E(BOND)=669.067 E(ANGL)=246.432 | | E(DIHE)=2861.874 E(IMPR)=57.101 E(VDW )=1740.547 E(ELEC)=-27012.105 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=49.087 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21385.869 grad(E)=1.804 E(BOND)=670.316 E(ANGL)=244.786 | | E(DIHE)=2861.812 E(IMPR)=57.514 E(VDW )=1743.362 E(ELEC)=-27018.775 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=48.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.959 grad(E)=1.560 E(BOND)=670.009 E(ANGL)=244.922 | | E(DIHE)=2861.818 E(IMPR)=57.109 E(VDW )=1742.981 E(ELEC)=-27017.912 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=48.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.803 grad(E)=1.237 E(BOND)=671.225 E(ANGL)=244.005 | | E(DIHE)=2861.773 E(IMPR)=56.258 E(VDW )=1745.475 E(ELEC)=-27023.615 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=48.953 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21389.811 grad(E)=1.181 E(BOND)=671.134 E(ANGL)=244.023 | | E(DIHE)=2861.774 E(IMPR)=56.188 E(VDW )=1745.363 E(ELEC)=-27023.371 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=48.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.997 grad(E)=0.931 E(BOND)=671.499 E(ANGL)=243.882 | | E(DIHE)=2861.658 E(IMPR)=55.728 E(VDW )=1746.730 E(ELEC)=-27027.500 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=48.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.826 grad(E)=1.390 E(BOND)=672.355 E(ANGL)=244.131 | | E(DIHE)=2861.574 E(IMPR)=56.152 E(VDW )=1747.921 E(ELEC)=-27030.929 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=49.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.730 grad(E)=2.049 E(BOND)=673.078 E(ANGL)=244.542 | | E(DIHE)=2861.513 E(IMPR)=57.010 E(VDW )=1750.670 E(ELEC)=-27037.621 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=49.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21396.457 grad(E)=1.256 E(BOND)=672.646 E(ANGL)=244.261 | | E(DIHE)=2861.529 E(IMPR)=55.695 E(VDW )=1749.696 E(ELEC)=-27035.320 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=49.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21399.815 grad(E)=0.851 E(BOND)=671.235 E(ANGL)=243.543 | | E(DIHE)=2861.599 E(IMPR)=55.030 E(VDW )=1751.166 E(ELEC)=-27037.606 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=49.229 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21401.353 grad(E)=1.086 E(BOND)=670.447 E(ANGL)=243.271 | | E(DIHE)=2861.711 E(IMPR)=55.078 E(VDW )=1753.141 E(ELEC)=-27040.503 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=49.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21404.961 grad(E)=1.095 E(BOND)=667.190 E(ANGL)=241.836 | | E(DIHE)=2861.405 E(IMPR)=55.377 E(VDW )=1755.788 E(ELEC)=-27042.290 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=49.589 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21404.961 grad(E)=1.083 E(BOND)=667.213 E(ANGL)=241.843 | | E(DIHE)=2861.408 E(IMPR)=55.356 E(VDW )=1755.759 E(ELEC)=-27042.271 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=49.587 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21405.559 grad(E)=2.326 E(BOND)=665.458 E(ANGL)=241.615 | | E(DIHE)=2861.512 E(IMPR)=57.552 E(VDW )=1758.210 E(ELEC)=-27045.785 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=49.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0002 ----------------------- | Etotal =-21406.928 grad(E)=1.168 E(BOND)=665.952 E(ANGL)=241.546 | | E(DIHE)=2861.459 E(IMPR)=55.435 E(VDW )=1757.068 E(ELEC)=-27044.191 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=49.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.215 grad(E)=0.795 E(BOND)=665.718 E(ANGL)=241.779 | | E(DIHE)=2861.620 E(IMPR)=55.094 E(VDW )=1758.311 E(ELEC)=-27047.608 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=49.866 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21409.276 grad(E)=0.919 E(BOND)=665.764 E(ANGL)=241.883 | | E(DIHE)=2861.654 E(IMPR)=55.245 E(VDW )=1758.560 E(ELEC)=-27048.269 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=49.896 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21411.522 grad(E)=0.701 E(BOND)=665.877 E(ANGL)=241.675 | | E(DIHE)=2861.646 E(IMPR)=55.234 E(VDW )=1759.456 E(ELEC)=-27051.429 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=50.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21412.405 grad(E)=1.073 E(BOND)=666.567 E(ANGL)=241.815 | | E(DIHE)=2861.650 E(IMPR)=55.850 E(VDW )=1760.522 E(ELEC)=-27055.002 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=50.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21413.777 grad(E)=1.883 E(BOND)=667.659 E(ANGL)=241.732 | | E(DIHE)=2861.671 E(IMPR)=57.037 E(VDW )=1762.514 E(ELEC)=-27060.773 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=50.301 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21414.408 grad(E)=1.145 E(BOND)=667.090 E(ANGL)=241.646 | | E(DIHE)=2861.658 E(IMPR)=55.815 E(VDW )=1761.774 E(ELEC)=-27058.701 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=50.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.983 grad(E)=0.704 E(BOND)=667.211 E(ANGL)=241.257 | | E(DIHE)=2861.530 E(IMPR)=55.120 E(VDW )=1763.040 E(ELEC)=-27061.518 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=50.308 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21417.210 grad(E)=0.874 E(BOND)=667.500 E(ANGL)=241.269 | | E(DIHE)=2861.485 E(IMPR)=55.187 E(VDW )=1763.569 E(ELEC)=-27062.637 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=50.338 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21419.407 grad(E)=0.683 E(BOND)=667.811 E(ANGL)=241.199 | | E(DIHE)=2861.437 E(IMPR)=54.839 E(VDW )=1764.868 E(ELEC)=-27065.999 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=50.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21419.730 grad(E)=0.943 E(BOND)=668.269 E(ANGL)=241.329 | | E(DIHE)=2861.417 E(IMPR)=55.047 E(VDW )=1765.622 E(ELEC)=-27067.872 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=50.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21421.445 grad(E)=1.351 E(BOND)=670.029 E(ANGL)=241.864 | | E(DIHE)=2861.494 E(IMPR)=55.406 E(VDW )=1767.982 E(ELEC)=-27074.752 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=50.438 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21421.640 grad(E)=0.999 E(BOND)=669.485 E(ANGL)=241.654 | | E(DIHE)=2861.472 E(IMPR)=54.933 E(VDW )=1767.395 E(ELEC)=-27073.089 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21423.707 grad(E)=0.897 E(BOND)=670.479 E(ANGL)=241.767 | | E(DIHE)=2861.534 E(IMPR)=54.903 E(VDW )=1769.287 E(ELEC)=-27078.175 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=50.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21423.721 grad(E)=0.973 E(BOND)=670.607 E(ANGL)=241.802 | | E(DIHE)=2861.541 E(IMPR)=54.999 E(VDW )=1769.462 E(ELEC)=-27078.631 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=50.406 | | 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 770484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21425.426 grad(E)=1.164 E(BOND)=670.624 E(ANGL)=241.390 | | E(DIHE)=2861.498 E(IMPR)=55.344 E(VDW )=1771.608 E(ELEC)=-27082.271 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=50.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.458 grad(E)=1.018 E(BOND)=670.578 E(ANGL)=241.409 | | E(DIHE)=2861.502 E(IMPR)=55.150 E(VDW )=1771.344 E(ELEC)=-27081.835 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=50.338 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21427.221 grad(E)=0.862 E(BOND)=669.829 E(ANGL)=240.792 | | E(DIHE)=2861.478 E(IMPR)=55.169 E(VDW )=1773.362 E(ELEC)=-27084.110 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=50.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21427.221 grad(E)=0.874 E(BOND)=669.823 E(ANGL)=240.787 | | E(DIHE)=2861.478 E(IMPR)=55.185 E(VDW )=1773.393 E(ELEC)=-27084.144 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=50.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21429.029 grad(E)=0.603 E(BOND)=668.793 E(ANGL)=240.286 | | E(DIHE)=2861.511 E(IMPR)=54.986 E(VDW )=1775.030 E(ELEC)=-27085.846 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=50.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21429.340 grad(E)=0.813 E(BOND)=668.395 E(ANGL)=240.121 | | E(DIHE)=2861.536 E(IMPR)=55.239 E(VDW )=1776.073 E(ELEC)=-27086.899 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=50.092 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21430.847 grad(E)=1.120 E(BOND)=668.136 E(ANGL)=240.271 | | E(DIHE)=2861.434 E(IMPR)=55.682 E(VDW )=1778.549 E(ELEC)=-27091.057 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=49.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21430.895 grad(E)=0.945 E(BOND)=668.117 E(ANGL)=240.209 | | E(DIHE)=2861.447 E(IMPR)=55.451 E(VDW )=1778.172 E(ELEC)=-27090.435 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=49.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21432.237 grad(E)=0.855 E(BOND)=668.417 E(ANGL)=240.888 | | E(DIHE)=2861.269 E(IMPR)=55.320 E(VDW )=1780.289 E(ELEC)=-27094.417 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=49.789 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21432.263 grad(E)=0.744 E(BOND)=668.344 E(ANGL)=240.781 | | E(DIHE)=2861.290 E(IMPR)=55.219 E(VDW )=1780.031 E(ELEC)=-27093.939 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=49.809 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.542 grad(E)=0.523 E(BOND)=668.167 E(ANGL)=240.866 | | E(DIHE)=2861.156 E(IMPR)=54.916 E(VDW )=1781.157 E(ELEC)=-27095.635 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=49.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.975 grad(E)=0.735 E(BOND)=668.249 E(ANGL)=241.122 | | E(DIHE)=2861.029 E(IMPR)=54.993 E(VDW )=1782.320 E(ELEC)=-27097.346 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=49.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21435.310 grad(E)=1.148 E(BOND)=668.120 E(ANGL)=240.805 | | E(DIHE)=2860.871 E(IMPR)=55.404 E(VDW )=1784.638 E(ELEC)=-27100.621 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=49.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21435.364 grad(E)=0.952 E(BOND)=668.081 E(ANGL)=240.815 | | E(DIHE)=2860.895 E(IMPR)=55.177 E(VDW )=1784.250 E(ELEC)=-27100.084 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=49.482 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.624 grad(E)=0.839 E(BOND)=668.311 E(ANGL)=240.537 | | E(DIHE)=2860.788 E(IMPR)=55.207 E(VDW )=1786.244 E(ELEC)=-27103.169 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=49.376 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21436.635 grad(E)=0.763 E(BOND)=668.269 E(ANGL)=240.546 | | E(DIHE)=2860.797 E(IMPR)=55.128 E(VDW )=1786.072 E(ELEC)=-27102.909 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=49.385 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21437.908 grad(E)=0.526 E(BOND)=668.829 E(ANGL)=240.600 | | E(DIHE)=2860.718 E(IMPR)=54.959 E(VDW )=1787.304 E(ELEC)=-27105.768 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=49.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-21438.504 grad(E)=0.691 E(BOND)=669.890 E(ANGL)=240.906 | | E(DIHE)=2860.633 E(IMPR)=55.150 E(VDW )=1788.937 E(ELEC)=-27109.465 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=49.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21440.192 grad(E)=0.696 E(BOND)=671.147 E(ANGL)=241.197 | | E(DIHE)=2860.606 E(IMPR)=55.157 E(VDW )=1791.403 E(ELEC)=-27115.006 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=49.232 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21440.210 grad(E)=0.770 E(BOND)=671.348 E(ANGL)=241.263 | | E(DIHE)=2860.605 E(IMPR)=55.228 E(VDW )=1791.687 E(ELEC)=-27115.629 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=49.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21440.678 grad(E)=1.497 E(BOND)=672.225 E(ANGL)=241.073 | | E(DIHE)=2860.607 E(IMPR)=56.115 E(VDW )=1794.615 E(ELEC)=-27120.606 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=49.255 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21441.198 grad(E)=0.805 E(BOND)=671.742 E(ANGL)=241.084 | | E(DIHE)=2860.604 E(IMPR)=55.231 E(VDW )=1793.370 E(ELEC)=-27118.517 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=49.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21442.545 grad(E)=0.530 E(BOND)=671.463 E(ANGL)=240.591 | | E(DIHE)=2860.522 E(IMPR)=55.076 E(VDW )=1795.056 E(ELEC)=-27120.638 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=49.293 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21442.748 grad(E)=0.695 E(BOND)=671.473 E(ANGL)=240.422 | | E(DIHE)=2860.480 E(IMPR)=55.238 E(VDW )=1796.030 E(ELEC)=-27121.838 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=49.323 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21444.096 grad(E)=0.714 E(BOND)=671.217 E(ANGL)=240.397 | | E(DIHE)=2860.485 E(IMPR)=55.152 E(VDW )=1798.106 E(ELEC)=-27124.997 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=49.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21444.136 grad(E)=0.849 E(BOND)=671.222 E(ANGL)=240.427 | | E(DIHE)=2860.488 E(IMPR)=55.264 E(VDW )=1798.538 E(ELEC)=-27125.643 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=49.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21445.184 grad(E)=0.995 E(BOND)=671.364 E(ANGL)=240.860 | | E(DIHE)=2860.494 E(IMPR)=55.320 E(VDW )=1801.123 E(ELEC)=-27130.041 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=49.580 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21445.251 grad(E)=0.782 E(BOND)=671.288 E(ANGL)=240.741 | | E(DIHE)=2860.491 E(IMPR)=55.128 E(VDW )=1800.608 E(ELEC)=-27129.176 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=49.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.425 grad(E)=0.599 E(BOND)=671.153 E(ANGL)=240.879 | | E(DIHE)=2860.440 E(IMPR)=55.059 E(VDW )=1802.358 E(ELEC)=-27132.100 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=49.658 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21446.497 grad(E)=0.750 E(BOND)=671.174 E(ANGL)=240.965 | | E(DIHE)=2860.426 E(IMPR)=55.218 E(VDW )=1802.922 E(ELEC)=-27133.027 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=49.693 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21447.618 grad(E)=0.726 E(BOND)=670.621 E(ANGL)=240.749 | | E(DIHE)=2860.409 E(IMPR)=55.280 E(VDW )=1805.073 E(ELEC)=-27135.767 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=49.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21447.618 grad(E)=0.709 E(BOND)=670.627 E(ANGL)=240.751 | | E(DIHE)=2860.409 E(IMPR)=55.263 E(VDW )=1805.022 E(ELEC)=-27135.704 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=49.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21448.694 grad(E)=0.592 E(BOND)=669.869 E(ANGL)=240.343 | | E(DIHE)=2860.427 E(IMPR)=55.197 E(VDW )=1806.952 E(ELEC)=-27137.641 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=49.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21448.700 grad(E)=0.637 E(BOND)=669.826 E(ANGL)=240.322 | | E(DIHE)=2860.429 E(IMPR)=55.240 E(VDW )=1807.108 E(ELEC)=-27137.796 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=49.983 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.870 grad(E)=0.494 E(BOND)=669.429 E(ANGL)=240.059 | | E(DIHE)=2860.418 E(IMPR)=55.144 E(VDW )=1808.891 E(ELEC)=-27140.086 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=50.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21450.022 grad(E)=0.672 E(BOND)=669.371 E(ANGL)=240.015 | | E(DIHE)=2860.416 E(IMPR)=55.280 E(VDW )=1809.819 E(ELEC)=-27141.257 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=50.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.624 grad(E)=1.254 E(BOND)=670.272 E(ANGL)=239.916 | | E(DIHE)=2860.533 E(IMPR)=55.814 E(VDW )=1812.464 E(ELEC)=-27146.227 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=50.473 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21450.878 grad(E)=0.777 E(BOND)=669.878 E(ANGL)=239.898 | | E(DIHE)=2860.489 E(IMPR)=55.305 E(VDW )=1811.524 E(ELEC)=-27144.478 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=50.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21451.964 grad(E)=0.506 E(BOND)=670.848 E(ANGL)=239.866 | | E(DIHE)=2860.631 E(IMPR)=54.906 E(VDW )=1813.187 E(ELEC)=-27148.104 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=50.525 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21452.050 grad(E)=0.631 E(BOND)=671.291 E(ANGL)=239.912 | | E(DIHE)=2860.686 E(IMPR)=54.914 E(VDW )=1813.809 E(ELEC)=-27149.439 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=50.579 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21453.070 grad(E)=0.548 E(BOND)=671.585 E(ANGL)=239.322 | | E(DIHE)=2860.804 E(IMPR)=54.767 E(VDW )=1815.280 E(ELEC)=-27151.679 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=50.627 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.188 grad(E)=0.751 E(BOND)=671.819 E(ANGL)=239.106 | | E(DIHE)=2860.864 E(IMPR)=54.885 E(VDW )=1815.986 E(ELEC)=-27152.737 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=50.651 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21453.866 grad(E)=0.987 E(BOND)=672.264 E(ANGL)=238.492 | | E(DIHE)=2861.058 E(IMPR)=55.051 E(VDW )=1818.131 E(ELEC)=-27155.717 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=50.651 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21453.999 grad(E)=0.668 E(BOND)=672.078 E(ANGL)=238.630 | | E(DIHE)=2861.000 E(IMPR)=54.783 E(VDW )=1817.508 E(ELEC)=-27154.860 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=50.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21454.924 grad(E)=0.447 E(BOND)=672.069 E(ANGL)=238.432 | | E(DIHE)=2861.119 E(IMPR)=54.576 E(VDW )=1818.664 E(ELEC)=-27156.553 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=50.616 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21455.157 grad(E)=0.600 E(BOND)=672.208 E(ANGL)=238.362 | | E(DIHE)=2861.223 E(IMPR)=54.659 E(VDW )=1819.617 E(ELEC)=-27157.922 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=50.588 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21456.353 grad(E)=0.454 E(BOND)=672.761 E(ANGL)=238.630 | | E(DIHE)=2861.298 E(IMPR)=54.631 E(VDW )=1821.249 E(ELEC)=-27161.540 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=50.521 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21456.451 grad(E)=0.583 E(BOND)=673.096 E(ANGL)=238.811 | | E(DIHE)=2861.331 E(IMPR)=54.749 E(VDW )=1821.878 E(ELEC)=-27162.908 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=50.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-21457.585 grad(E)=0.838 E(BOND)=672.972 E(ANGL)=239.274 | | E(DIHE)=2861.292 E(IMPR)=54.887 E(VDW )=1823.858 E(ELEC)=-27166.470 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=50.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21457.590 grad(E)=0.783 E(BOND)=672.958 E(ANGL)=239.230 | | E(DIHE)=2861.294 E(IMPR)=54.842 E(VDW )=1823.729 E(ELEC)=-27166.242 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=50.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.314 grad(E)=0.882 E(BOND)=672.555 E(ANGL)=239.495 | | E(DIHE)=2861.284 E(IMPR)=54.751 E(VDW )=1825.640 E(ELEC)=-27168.667 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=50.413 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21458.425 grad(E)=0.611 E(BOND)=672.610 E(ANGL)=239.388 | | E(DIHE)=2861.284 E(IMPR)=54.572 E(VDW )=1825.124 E(ELEC)=-27168.022 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=50.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21459.194 grad(E)=0.446 E(BOND)=671.958 E(ANGL)=239.079 | | E(DIHE)=2861.288 E(IMPR)=54.436 E(VDW )=1825.987 E(ELEC)=-27168.562 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=50.426 | | 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= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21459.471 grad(E)=0.649 E(BOND)=671.443 E(ANGL)=238.856 | | E(DIHE)=2861.297 E(IMPR)=54.515 E(VDW )=1826.915 E(ELEC)=-27169.128 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=50.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21459.909 grad(E)=1.060 E(BOND)=671.215 E(ANGL)=238.603 | | E(DIHE)=2861.352 E(IMPR)=54.913 E(VDW )=1828.733 E(ELEC)=-27171.387 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=50.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21460.132 grad(E)=0.627 E(BOND)=671.236 E(ANGL)=238.659 | | E(DIHE)=2861.331 E(IMPR)=54.494 E(VDW )=1828.060 E(ELEC)=-27170.560 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=50.441 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21460.939 grad(E)=0.478 E(BOND)=671.529 E(ANGL)=238.672 | | E(DIHE)=2861.396 E(IMPR)=54.504 E(VDW )=1829.152 E(ELEC)=-27172.834 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=50.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21461.023 grad(E)=0.630 E(BOND)=671.730 E(ANGL)=238.724 | | E(DIHE)=2861.426 E(IMPR)=54.647 E(VDW )=1829.638 E(ELEC)=-27173.833 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=50.430 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21461.777 grad(E)=0.735 E(BOND)=672.360 E(ANGL)=238.950 | | E(DIHE)=2861.488 E(IMPR)=54.806 E(VDW )=1831.360 E(ELEC)=-27177.331 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=50.401 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21461.795 grad(E)=0.632 E(BOND)=672.253 E(ANGL)=238.906 | | E(DIHE)=2861.479 E(IMPR)=54.709 E(VDW )=1831.130 E(ELEC)=-27176.868 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=50.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.675 grad(E)=0.522 E(BOND)=672.357 E(ANGL)=238.751 | | E(DIHE)=2861.539 E(IMPR)=54.711 E(VDW )=1832.756 E(ELEC)=-27179.310 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=50.368 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21462.692 grad(E)=0.598 E(BOND)=672.405 E(ANGL)=238.746 | | E(DIHE)=2861.550 E(IMPR)=54.780 E(VDW )=1833.021 E(ELEC)=-27179.702 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21463.636 grad(E)=0.496 E(BOND)=672.375 E(ANGL)=238.370 | | E(DIHE)=2861.633 E(IMPR)=54.538 E(VDW )=1834.780 E(ELEC)=-27181.822 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=50.310 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21463.667 grad(E)=0.590 E(BOND)=672.415 E(ANGL)=238.320 | | E(DIHE)=2861.651 E(IMPR)=54.573 E(VDW )=1835.164 E(ELEC)=-27182.278 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=50.300 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21464.257 grad(E)=0.992 E(BOND)=673.097 E(ANGL)=238.355 | | E(DIHE)=2861.624 E(IMPR)=54.737 E(VDW )=1837.347 E(ELEC)=-27185.930 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=50.228 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21464.356 grad(E)=0.700 E(BOND)=672.858 E(ANGL)=238.312 | | E(DIHE)=2861.631 E(IMPR)=54.525 E(VDW )=1836.742 E(ELEC)=-27184.928 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=50.247 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21465.125 grad(E)=0.467 E(BOND)=673.482 E(ANGL)=238.530 | | E(DIHE)=2861.585 E(IMPR)=54.326 E(VDW )=1838.361 E(ELEC)=-27187.930 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=50.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21465.135 grad(E)=0.519 E(BOND)=673.585 E(ANGL)=238.572 | | E(DIHE)=2861.580 E(IMPR)=54.349 E(VDW )=1838.572 E(ELEC)=-27188.318 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=50.193 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21465.798 grad(E)=0.374 E(BOND)=673.767 E(ANGL)=238.815 | | E(DIHE)=2861.621 E(IMPR)=54.312 E(VDW )=1839.554 E(ELEC)=-27190.328 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=50.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.069 grad(E)=0.538 E(BOND)=674.157 E(ANGL)=239.209 | | E(DIHE)=2861.673 E(IMPR)=54.453 E(VDW )=1840.712 E(ELEC)=-27192.670 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=50.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0004 ----------------------- | Etotal =-21466.498 grad(E)=1.003 E(BOND)=674.039 E(ANGL)=239.084 | | E(DIHE)=2861.702 E(IMPR)=54.921 E(VDW )=1842.706 E(ELEC)=-27195.317 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=50.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21466.675 grad(E)=0.624 E(BOND)=674.020 E(ANGL)=239.090 | | E(DIHE)=2861.690 E(IMPR)=54.539 E(VDW )=1842.002 E(ELEC)=-27194.391 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=50.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21467.386 grad(E)=0.464 E(BOND)=673.706 E(ANGL)=238.715 | | E(DIHE)=2861.708 E(IMPR)=54.528 E(VDW )=1843.166 E(ELEC)=-27195.588 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=50.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.408 grad(E)=0.545 E(BOND)=673.671 E(ANGL)=238.656 | | E(DIHE)=2861.713 E(IMPR)=54.598 E(VDW )=1843.410 E(ELEC)=-27195.835 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=50.148 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21468.174 grad(E)=0.371 E(BOND)=673.346 E(ANGL)=238.538 | | E(DIHE)=2861.749 E(IMPR)=54.424 E(VDW )=1844.384 E(ELEC)=-27196.975 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=50.127 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21468.302 grad(E)=0.495 E(BOND)=673.251 E(ANGL)=238.530 | | E(DIHE)=2861.775 E(IMPR)=54.469 E(VDW )=1844.986 E(ELEC)=-27197.666 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=50.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21469.125 grad(E)=0.487 E(BOND)=673.335 E(ANGL)=239.222 | | E(DIHE)=2861.838 E(IMPR)=54.269 E(VDW )=1846.121 E(ELEC)=-27200.185 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=50.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21469.136 grad(E)=0.544 E(BOND)=673.380 E(ANGL)=239.329 | | E(DIHE)=2861.847 E(IMPR)=54.278 E(VDW )=1846.267 E(ELEC)=-27200.502 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=50.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21469.360 grad(E)=1.069 E(BOND)=673.476 E(ANGL)=239.663 | | E(DIHE)=2861.812 E(IMPR)=54.664 E(VDW )=1847.437 E(ELEC)=-27202.692 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=50.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21469.617 grad(E)=0.575 E(BOND)=673.384 E(ANGL)=239.489 | | E(DIHE)=2861.826 E(IMPR)=54.244 E(VDW )=1846.938 E(ELEC)=-27201.770 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=50.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21470.272 grad(E)=0.406 E(BOND)=673.226 E(ANGL)=239.312 | | E(DIHE)=2861.787 E(IMPR)=54.149 E(VDW )=1847.536 E(ELEC)=-27202.591 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=50.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21470.369 grad(E)=0.546 E(BOND)=673.218 E(ANGL)=239.267 | | E(DIHE)=2861.768 E(IMPR)=54.217 E(VDW )=1847.876 E(ELEC)=-27203.048 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=50.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21470.875 grad(E)=0.722 E(BOND)=672.862 E(ANGL)=239.026 | | E(DIHE)=2861.743 E(IMPR)=54.298 E(VDW )=1848.625 E(ELEC)=-27203.787 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=50.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21470.909 grad(E)=0.568 E(BOND)=672.910 E(ANGL)=239.060 | | E(DIHE)=2861.747 E(IMPR)=54.188 E(VDW )=1848.473 E(ELEC)=-27203.641 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=50.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21471.587 grad(E)=0.394 E(BOND)=672.751 E(ANGL)=238.994 | | E(DIHE)=2861.733 E(IMPR)=54.081 E(VDW )=1849.010 E(ELEC)=-27204.521 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=50.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21471.633 grad(E)=0.491 E(BOND)=672.753 E(ANGL)=239.006 | | E(DIHE)=2861.730 E(IMPR)=54.126 E(VDW )=1849.197 E(ELEC)=-27204.818 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=50.221 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21472.192 grad(E)=0.554 E(BOND)=673.289 E(ANGL)=239.059 | | E(DIHE)=2861.761 E(IMPR)=54.241 E(VDW )=1849.652 E(ELEC)=-27206.653 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=50.295 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21472.192 grad(E)=0.574 E(BOND)=673.313 E(ANGL)=239.064 | | E(DIHE)=2861.762 E(IMPR)=54.257 E(VDW )=1849.669 E(ELEC)=-27206.719 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=50.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21472.754 grad(E)=0.483 E(BOND)=674.088 E(ANGL)=239.072 | | E(DIHE)=2861.842 E(IMPR)=54.290 E(VDW )=1850.139 E(ELEC)=-27208.751 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=50.387 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21472.754 grad(E)=0.485 E(BOND)=674.093 E(ANGL)=239.072 | | E(DIHE)=2861.843 E(IMPR)=54.292 E(VDW )=1850.141 E(ELEC)=-27208.762 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=50.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21473.324 grad(E)=0.359 E(BOND)=674.151 E(ANGL)=238.771 | | E(DIHE)=2861.960 E(IMPR)=54.240 E(VDW )=1850.491 E(ELEC)=-27209.538 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=50.442 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21473.449 grad(E)=0.509 E(BOND)=674.277 E(ANGL)=238.603 | | E(DIHE)=2862.049 E(IMPR)=54.344 E(VDW )=1850.754 E(ELEC)=-27210.107 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=50.483 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21473.926 grad(E)=0.763 E(BOND)=673.938 E(ANGL)=237.916 | | E(DIHE)=2862.207 E(IMPR)=54.446 E(VDW )=1851.392 E(ELEC)=-27210.493 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=50.537 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21473.978 grad(E)=0.570 E(BOND)=673.984 E(ANGL)=238.057 | | E(DIHE)=2862.169 E(IMPR)=54.321 E(VDW )=1851.238 E(ELEC)=-27210.402 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=50.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21474.474 grad(E)=0.518 E(BOND)=673.965 E(ANGL)=237.761 | | E(DIHE)=2862.252 E(IMPR)=54.233 E(VDW )=1851.680 E(ELEC)=-27211.032 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=50.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.476 grad(E)=0.486 E(BOND)=673.960 E(ANGL)=237.775 | | E(DIHE)=2862.247 E(IMPR)=54.218 E(VDW )=1851.653 E(ELEC)=-27210.995 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=50.537 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.003 grad(E)=0.324 E(BOND)=674.122 E(ANGL)=237.776 | | E(DIHE)=2862.292 E(IMPR)=54.084 E(VDW )=1851.864 E(ELEC)=-27211.810 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=50.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.164 grad(E)=0.427 E(BOND)=674.385 E(ANGL)=237.847 | | E(DIHE)=2862.337 E(IMPR)=54.090 E(VDW )=1852.070 E(ELEC)=-27212.570 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=50.514 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21475.808 grad(E)=0.411 E(BOND)=674.226 E(ANGL)=238.114 | | E(DIHE)=2862.451 E(IMPR)=54.017 E(VDW )=1852.404 E(ELEC)=-27213.617 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=50.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21475.837 grad(E)=0.506 E(BOND)=674.235 E(ANGL)=238.214 | | E(DIHE)=2862.481 E(IMPR)=54.047 E(VDW )=1852.494 E(ELEC)=-27213.888 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=50.464 | | 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= 0.0003 ----------------------- | Etotal =-21476.000 grad(E)=0.936 E(BOND)=673.653 E(ANGL)=238.218 | | E(DIHE)=2862.627 E(IMPR)=54.288 E(VDW )=1852.868 E(ELEC)=-27214.175 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=50.422 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21476.220 grad(E)=0.488 E(BOND)=673.863 E(ANGL)=238.190 | | E(DIHE)=2862.563 E(IMPR)=53.969 E(VDW )=1852.703 E(ELEC)=-27214.053 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=50.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21476.741 grad(E)=0.325 E(BOND)=673.376 E(ANGL)=237.863 | | E(DIHE)=2862.567 E(IMPR)=53.951 E(VDW )=1852.819 E(ELEC)=-27213.855 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=50.423 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21476.882 grad(E)=0.434 E(BOND)=673.074 E(ANGL)=237.652 | | E(DIHE)=2862.572 E(IMPR)=54.037 E(VDW )=1852.924 E(ELEC)=-27213.681 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=50.409 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21477.335 grad(E)=0.607 E(BOND)=673.087 E(ANGL)=237.429 | | E(DIHE)=2862.527 E(IMPR)=54.288 E(VDW )=1853.017 E(ELEC)=-27214.192 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=50.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21477.343 grad(E)=0.535 E(BOND)=673.072 E(ANGL)=237.447 | | E(DIHE)=2862.532 E(IMPR)=54.222 E(VDW )=1853.005 E(ELEC)=-27214.134 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=50.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21477.816 grad(E)=0.444 E(BOND)=673.467 E(ANGL)=237.571 | | E(DIHE)=2862.526 E(IMPR)=54.230 E(VDW )=1853.042 E(ELEC)=-27215.132 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=50.384 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21477.817 grad(E)=0.457 E(BOND)=673.482 E(ANGL)=237.577 | | E(DIHE)=2862.526 E(IMPR)=54.238 E(VDW )=1853.044 E(ELEC)=-27215.160 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=50.384 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.230 grad(E)=0.404 E(BOND)=673.681 E(ANGL)=237.728 | | E(DIHE)=2862.562 E(IMPR)=54.245 E(VDW )=1853.006 E(ELEC)=-27215.924 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=50.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.248 grad(E)=0.495 E(BOND)=673.752 E(ANGL)=237.780 | | E(DIHE)=2862.572 E(IMPR)=54.304 E(VDW )=1852.997 E(ELEC)=-27216.125 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=50.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.697 grad(E)=0.413 E(BOND)=673.850 E(ANGL)=237.884 | | E(DIHE)=2862.630 E(IMPR)=54.323 E(VDW )=1852.892 E(ELEC)=-27216.761 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.403 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.698 grad(E)=0.430 E(BOND)=673.859 E(ANGL)=237.891 | | E(DIHE)=2862.633 E(IMPR)=54.334 E(VDW )=1852.888 E(ELEC)=-27216.787 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21479.150 grad(E)=0.317 E(BOND)=673.791 E(ANGL)=237.762 | | E(DIHE)=2862.683 E(IMPR)=54.366 E(VDW )=1852.741 E(ELEC)=-27216.965 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=50.396 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21479.206 grad(E)=0.423 E(BOND)=673.804 E(ANGL)=237.727 | | E(DIHE)=2862.710 E(IMPR)=54.466 E(VDW )=1852.671 E(ELEC)=-27217.051 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=50.393 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21479.718 grad(E)=0.493 E(BOND)=673.846 E(ANGL)=237.665 | | E(DIHE)=2862.862 E(IMPR)=54.518 E(VDW )=1852.434 E(ELEC)=-27217.450 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=50.352 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21479.719 grad(E)=0.517 E(BOND)=673.855 E(ANGL)=237.666 | | E(DIHE)=2862.869 E(IMPR)=54.533 E(VDW )=1852.423 E(ELEC)=-27217.470 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=50.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.029 grad(E)=0.666 E(BOND)=674.185 E(ANGL)=237.905 | | E(DIHE)=2862.956 E(IMPR)=54.666 E(VDW )=1852.164 E(ELEC)=-27218.262 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=50.303 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21480.087 grad(E)=0.454 E(BOND)=674.069 E(ANGL)=237.823 | | E(DIHE)=2862.930 E(IMPR)=54.525 E(VDW )=1852.236 E(ELEC)=-27218.039 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=50.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.509 grad(E)=0.312 E(BOND)=674.154 E(ANGL)=238.007 | | E(DIHE)=2862.898 E(IMPR)=54.450 E(VDW )=1852.089 E(ELEC)=-27218.479 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=50.295 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21480.657 grad(E)=0.422 E(BOND)=674.341 E(ANGL)=238.261 | | E(DIHE)=2862.867 E(IMPR)=54.484 E(VDW )=1851.944 E(ELEC)=-27218.932 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=50.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21481.003 grad(E)=0.644 E(BOND)=674.059 E(ANGL)=238.414 | | E(DIHE)=2862.841 E(IMPR)=54.544 E(VDW )=1851.687 E(ELEC)=-27218.924 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=50.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21481.038 grad(E)=0.484 E(BOND)=674.102 E(ANGL)=238.364 | | E(DIHE)=2862.846 E(IMPR)=54.455 E(VDW )=1851.745 E(ELEC)=-27218.926 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=50.266 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21481.427 grad(E)=0.395 E(BOND)=673.543 E(ANGL)=238.310 | | E(DIHE)=2862.802 E(IMPR)=54.414 E(VDW )=1851.520 E(ELEC)=-27218.387 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=50.271 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.427 grad(E)=0.402 E(BOND)=673.534 E(ANGL)=238.310 | | E(DIHE)=2862.802 E(IMPR)=54.417 E(VDW )=1851.516 E(ELEC)=-27218.376 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=50.271 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21481.816 grad(E)=0.282 E(BOND)=673.223 E(ANGL)=238.372 | | E(DIHE)=2862.767 E(IMPR)=54.267 E(VDW )=1851.406 E(ELEC)=-27218.210 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=50.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21481.903 grad(E)=0.391 E(BOND)=673.050 E(ANGL)=238.453 | | E(DIHE)=2862.744 E(IMPR)=54.255 E(VDW )=1851.328 E(ELEC)=-27218.085 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=50.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21482.414 grad(E)=0.371 E(BOND)=673.235 E(ANGL)=238.730 | | E(DIHE)=2862.693 E(IMPR)=54.174 E(VDW )=1851.154 E(ELEC)=-27218.781 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=50.302 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21482.426 grad(E)=0.430 E(BOND)=673.295 E(ANGL)=238.796 | | E(DIHE)=2862.684 E(IMPR)=54.190 E(VDW )=1851.124 E(ELEC)=-27218.904 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.863 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.266 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.212 E(NOE)= 2.252 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.947 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.863 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.142 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.213 E(NOE)= 2.266 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.235 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.367 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.157 E(NOE)= 1.233 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.640 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.602 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.152 E(NOE)= 1.157 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.692 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.627 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.253 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.173 E(NOE)= 1.496 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.437 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.212 E(NOE)= 2.252 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.701 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.341 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.171 E(NOE)= 1.456 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.371 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.680 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.720 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.170 E(NOE)= 1.446 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.470 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.827 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.189 E(NOE)= 1.795 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.181 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.222 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.182 E(NOE)= 1.657 ========== spectrum 1 restraint 1377 ========== set-i-atoms 104 LEU HB1 104 LEU HB2 set-j-atoms 122 HIS HD2 R= 5.618 NOE= 0.00 (- 0.00/+ 5.51) Delta= -0.108 E(NOE)= 0.586 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.262958E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.626 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.374 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.735 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.734700 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.278 1.329 -0.051 0.640 250.000 ( 80 N | 80 CA ) 1.405 1.458 -0.053 0.697 250.000 ( 97 N | 97 CA ) 1.405 1.458 -0.053 0.694 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184880E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 102.863 108.051 -5.187 0.410 50.000 ( 25 HN | 25 N | 25 CA ) 112.696 119.237 -6.541 0.652 50.000 ( 31 HN | 31 N | 31 CA ) 113.298 119.237 -5.939 0.537 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.607 109.283 -5.677 0.491 50.000 ( 30 C | 31 N | 31 HN ) 124.801 119.249 5.553 0.470 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.136 108.693 5.443 0.451 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.404 109.500 -5.096 0.395 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.685 108.128 6.557 0.655 50.000 ( 74 HN | 74 N | 74 CA ) 113.983 119.237 -5.254 0.420 50.000 ( 97 HN | 97 N | 97 CA ) 113.390 119.237 -5.847 0.521 50.000 ( 100 N | 100 CA | 100 HA ) 101.117 108.051 -6.934 0.732 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.241 109.283 -7.042 0.755 50.000 ( 123 HN | 123 N | 123 CA ) 112.598 119.237 -6.638 0.671 50.000 ( 123 CB | 123 CG | 123 HG ) 100.674 109.249 -8.574 1.120 50.000 ( 122 C | 123 N | 123 HN ) 125.002 119.249 5.753 0.504 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04156 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.172 180.000 -7.828 1.867 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.746 180.000 5.254 0.841 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.989 180.000 5.011 0.765 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -172.669 180.000 -7.331 1.637 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.485 180.000 -5.515 0.927 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.408 180.000 6.592 1.324 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.302 180.000 -5.698 0.989 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.983 180.000 -5.017 0.767 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.292 180.000 5.708 0.993 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.737 180.000 5.263 0.844 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.449 180.000 -5.551 0.939 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.148 180.000 -6.852 1.430 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.129 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12910 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3942 atoms have been selected out of 5902 SELRPN: 3942 atoms have been selected out of 5902 SELRPN: 3942 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 5902 SELRPN: 1960 atoms have been selected out of 5902 SELRPN: 1960 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5902 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11826 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.833 grad(E)=2.510 E(BOND)=673.295 E(ANGL)=126.576 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1851.124 E(ELEC)=-27218.904 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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 771056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3443 ----------------------- | Etotal =-720.538 grad(E)=104.800 E(BOND)=6853.661 E(ANGL)=14259.360 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=2399.593 E(ELEC)=-27154.228 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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 771084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21646.951 grad(E)=2.515 E(BOND)=673.426 E(ANGL)=126.506 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1851.036 E(ELEC)=-27218.996 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.159 grad(E)=2.512 E(BOND)=673.830 E(ANGL)=126.459 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1850.896 E(ELEC)=-27219.421 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-21647.446 grad(E)=2.521 E(BOND)=675.357 E(ANGL)=126.403 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1850.489 E(ELEC)=-27220.771 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-21648.163 grad(E)=2.512 E(BOND)=675.806 E(ANGL)=126.370 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1849.729 E(ELEC)=-27221.144 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-21648.346 grad(E)=2.516 E(BOND)=676.444 E(ANGL)=126.382 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1849.185 E(ELEC)=-27221.434 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21648.543 grad(E)=2.542 E(BOND)=672.409 E(ANGL)=126.225 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.503 E(ELEC)=-27216.756 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-21648.680 grad(E)=2.519 E(BOND)=673.876 E(ANGL)=126.197 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.756 E(ELEC)=-27218.585 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21648.777 grad(E)=2.523 E(BOND)=672.517 E(ANGL)=127.006 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.394 E(ELEC)=-27217.771 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-21648.875 grad(E)=2.510 E(BOND)=673.022 E(ANGL)=126.596 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.539 E(ELEC)=-27218.109 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21648.982 grad(E)=2.510 E(BOND)=672.975 E(ANGL)=126.601 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.482 E(ELEC)=-27218.117 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-21649.668 grad(E)=2.514 E(BOND)=672.721 E(ANGL)=126.682 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1848.025 E(ELEC)=-27218.171 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 14 ------ stepsize= 0.0029 ----------------------- | Etotal =-21649.858 grad(E)=2.529 E(BOND)=672.750 E(ANGL)=126.797 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1847.709 E(ELEC)=-27218.190 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-21649.923 grad(E)=2.579 E(BOND)=672.975 E(ANGL)=126.661 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1847.017 E(ELEC)=-27217.652 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 16 ------ stepsize= -0.0005 ----------------------- | Etotal =-21650.367 grad(E)=2.521 E(BOND)=672.689 E(ANGL)=126.491 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1847.302 E(ELEC)=-27217.926 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21650.577 grad(E)=2.513 E(BOND)=673.748 E(ANGL)=126.536 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1847.033 E(ELEC)=-27218.971 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21650.608 grad(E)=2.509 E(BOND)=673.417 E(ANGL)=126.493 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1847.100 E(ELEC)=-27218.695 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21650.689 grad(E)=2.509 E(BOND)=673.639 E(ANGL)=126.474 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1846.928 E(ELEC)=-27218.806 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 20 ------ stepsize= 0.0034 ----------------------- | Etotal =-21651.258 grad(E)=2.513 E(BOND)=675.730 E(ANGL)=126.338 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1845.405 E(ELEC)=-27219.808 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0051 ----------------------- | Etotal =-21651.577 grad(E)=2.536 E(BOND)=679.147 E(ANGL)=126.272 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1843.225 E(ELEC)=-27221.298 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-21651.426 grad(E)=2.590 E(BOND)=680.488 E(ANGL)=126.268 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1839.325 E(ELEC)=-27218.583 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.028 grad(E)=2.516 E(BOND)=679.635 E(ANGL)=125.930 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1841.365 E(ELEC)=-27220.035 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.266 grad(E)=2.511 E(BOND)=677.469 E(ANGL)=126.018 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1840.708 E(ELEC)=-27217.538 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21652.410 grad(E)=2.511 E(BOND)=674.215 E(ANGL)=126.188 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1839.676 E(ELEC)=-27213.566 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 26 ------ stepsize= 0.0009 ----------------------- | Etotal =-21652.623 grad(E)=2.512 E(BOND)=671.498 E(ANGL)=127.085 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1839.107 E(ELEC)=-27211.389 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21652.627 grad(E)=2.514 E(BOND)=671.067 E(ANGL)=127.243 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1839.013 E(ELEC)=-27211.027 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-21652.813 grad(E)=2.520 E(BOND)=667.739 E(ANGL)=126.377 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1838.454 E(ELEC)=-27206.460 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.817 grad(E)=2.517 E(BOND)=668.152 E(ANGL)=126.470 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1838.524 E(ELEC)=-27207.040 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21653.161 grad(E)=2.514 E(BOND)=668.462 E(ANGL)=126.445 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1838.212 E(ELEC)=-27207.357 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 31 ------ stepsize= 0.0020 ----------------------- | Etotal =-21653.863 grad(E)=2.520 E(BOND)=670.383 E(ANGL)=126.451 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.979 E(ELEC)=-27208.752 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 32 ------ stepsize= 0.0017 ----------------------- | Etotal =-21652.546 grad(E)=2.632 E(BOND)=682.006 E(ANGL)=128.655 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.180 E(ELEC)=-27220.464 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21654.188 grad(E)=2.512 E(BOND)=673.487 E(ANGL)=126.929 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.686 E(ELEC)=-27212.366 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21654.283 grad(E)=2.514 E(BOND)=673.426 E(ANGL)=125.904 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.520 E(ELEC)=-27211.210 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-21654.286 grad(E)=2.512 E(BOND)=673.430 E(ANGL)=126.040 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.544 E(ELEC)=-27211.376 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-21654.461 grad(E)=2.511 E(BOND)=673.943 E(ANGL)=125.988 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1836.366 E(ELEC)=-27211.836 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 37 ------ stepsize= 0.0037 ----------------------- | Etotal =-21655.150 grad(E)=2.519 E(BOND)=678.721 E(ANGL)=125.620 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1835.041 E(ELEC)=-27215.608 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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 771181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0015 ----------------------- | Etotal =-21654.305 grad(E)=2.637 E(BOND)=677.772 E(ANGL)=129.219 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1833.518 E(ELEC)=-27215.891 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21655.439 grad(E)=2.516 E(BOND)=678.140 E(ANGL)=126.557 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1834.500 E(ELEC)=-27215.713 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21655.599 grad(E)=2.513 E(BOND)=673.774 E(ANGL)=126.137 | | E(DIHE)=2862.684 E(IMPR)=2.004 E(VDW )=1834.019 E(ELEC)=-27210.606 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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 | ------------------------------------------------------------------------------- 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 5902 X-PLOR> vector do (refx=x) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17706 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 771165 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 =-23945.747 grad(E)=2.260 E(BOND)=673.774 E(ANGL)=126.137 | | E(DIHE)=572.537 E(IMPR)=2.004 E(VDW )=1834.019 E(ELEC)=-27210.606 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=50.304 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23954.878 grad(E)=1.912 E(BOND)=670.529 E(ANGL)=126.630 | | E(DIHE)=572.734 E(IMPR)=2.107 E(VDW )=1832.569 E(ELEC)=-27214.604 | | E(HARM)=0.010 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23974.801 grad(E)=2.338 E(BOND)=669.193 E(ANGL)=134.651 | | E(DIHE)=573.810 E(IMPR)=2.791 E(VDW )=1826.021 E(ELEC)=-27233.605 | | E(HARM)=0.347 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=49.269 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24005.170 grad(E)=1.757 E(BOND)=661.697 E(ANGL)=148.640 | | E(DIHE)=574.155 E(IMPR)=4.799 E(VDW )=1818.158 E(ELEC)=-27261.188 | | E(HARM)=1.534 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=43.627 | | 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= 0.0000 ----------------------- | Etotal =-24005.237 grad(E)=1.849 E(BOND)=662.276 E(ANGL)=149.617 | | E(DIHE)=574.176 E(IMPR)=4.924 E(VDW )=1817.811 E(ELEC)=-27262.528 | | E(HARM)=1.618 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=43.370 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24030.391 grad(E)=1.535 E(BOND)=659.106 E(ANGL)=154.738 | | E(DIHE)=574.885 E(IMPR)=7.538 E(VDW )=1807.449 E(ELEC)=-27279.642 | | E(HARM)=3.084 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=39.496 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24034.140 grad(E)=2.144 E(BOND)=663.227 E(ANGL)=160.245 | | E(DIHE)=575.373 E(IMPR)=9.430 E(VDW )=1802.026 E(ELEC)=-27289.431 | | E(HARM)=4.277 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=37.431 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24047.697 grad(E)=2.419 E(BOND)=668.902 E(ANGL)=169.575 | | E(DIHE)=576.345 E(IMPR)=15.905 E(VDW )=1784.875 E(ELEC)=-27312.680 | | E(HARM)=8.588 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=34.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24053.236 grad(E)=1.467 E(BOND)=660.244 E(ANGL)=164.721 | | E(DIHE)=575.972 E(IMPR)=13.419 E(VDW )=1790.459 E(ELEC)=-27304.660 | | E(HARM)=6.848 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=35.232 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24065.725 grad(E)=1.116 E(BOND)=659.240 E(ANGL)=162.843 | | E(DIHE)=575.977 E(IMPR)=14.860 E(VDW )=1786.867 E(ELEC)=-27310.554 | | E(HARM)=7.868 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=34.537 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24067.938 grad(E)=1.518 E(BOND)=661.596 E(ANGL)=162.901 | | E(DIHE)=575.998 E(IMPR)=15.850 E(VDW )=1784.758 E(ELEC)=-27314.246 | | E(HARM)=8.622 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=34.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24077.493 grad(E)=1.730 E(BOND)=663.354 E(ANGL)=162.763 | | E(DIHE)=576.360 E(IMPR)=18.675 E(VDW )=1781.577 E(ELEC)=-27327.394 | | E(HARM)=10.939 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=33.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24078.812 grad(E)=1.219 E(BOND)=660.358 E(ANGL)=161.960 | | E(DIHE)=576.258 E(IMPR)=17.903 E(VDW )=1782.319 E(ELEC)=-27323.994 | | E(HARM)=10.268 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=33.302 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24088.434 grad(E)=0.964 E(BOND)=658.380 E(ANGL)=162.574 | | E(DIHE)=576.257 E(IMPR)=19.264 E(VDW )=1781.910 E(ELEC)=-27333.682 | | E(HARM)=11.635 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=32.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24090.096 grad(E)=1.353 E(BOND)=659.792 E(ANGL)=163.964 | | E(DIHE)=576.276 E(IMPR)=20.170 E(VDW )=1781.788 E(ELEC)=-27339.741 | | E(HARM)=12.610 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=32.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24099.593 grad(E)=1.353 E(BOND)=657.096 E(ANGL)=165.309 | | E(DIHE)=576.298 E(IMPR)=22.525 E(VDW )=1782.454 E(ELEC)=-27354.745 | | E(HARM)=15.609 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=32.671 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24099.833 grad(E)=1.158 E(BOND)=656.444 E(ANGL)=164.809 | | E(DIHE)=576.291 E(IMPR)=22.188 E(VDW )=1782.318 E(ELEC)=-27352.703 | | E(HARM)=15.158 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=32.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24108.925 grad(E)=0.943 E(BOND)=655.271 E(ANGL)=164.590 | | E(DIHE)=576.462 E(IMPR)=23.597 E(VDW )=1781.791 E(ELEC)=-27362.818 | | E(HARM)=17.361 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=32.463 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24109.654 grad(E)=1.212 E(BOND)=656.410 E(ANGL)=165.085 | | E(DIHE)=576.533 E(IMPR)=24.156 E(VDW )=1781.675 E(ELEC)=-27366.604 | | E(HARM)=18.270 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=32.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24116.957 grad(E)=1.443 E(BOND)=659.174 E(ANGL)=168.956 | | E(DIHE)=576.859 E(IMPR)=26.457 E(VDW )=1778.751 E(ELEC)=-27383.659 | | E(HARM)=22.223 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=31.556 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24117.456 grad(E)=1.124 E(BOND)=657.244 E(ANGL)=167.786 | | E(DIHE)=576.788 E(IMPR)=25.971 E(VDW )=1779.296 E(ELEC)=-27380.198 | | E(HARM)=21.363 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24125.589 grad(E)=0.908 E(BOND)=655.067 E(ANGL)=171.499 | | E(DIHE)=577.092 E(IMPR)=27.499 E(VDW )=1775.618 E(ELEC)=-27390.675 | | E(HARM)=24.412 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=31.281 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24125.948 grad(E)=1.102 E(BOND)=655.483 E(ANGL)=172.848 | | E(DIHE)=577.175 E(IMPR)=27.913 E(VDW )=1774.724 E(ELEC)=-27393.380 | | E(HARM)=25.261 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=31.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24133.583 grad(E)=1.140 E(BOND)=654.639 E(ANGL)=177.038 | | E(DIHE)=577.713 E(IMPR)=29.222 E(VDW )=1769.445 E(ELEC)=-27404.123 | | E(HARM)=29.013 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=31.068 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24133.593 grad(E)=1.101 E(BOND)=654.495 E(ANGL)=176.831 | | E(DIHE)=577.694 E(IMPR)=29.174 E(VDW )=1769.620 E(ELEC)=-27403.748 | | E(HARM)=28.872 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=31.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24139.176 grad(E)=1.193 E(BOND)=654.891 E(ANGL)=181.390 | | E(DIHE)=578.311 E(IMPR)=30.342 E(VDW )=1764.793 E(ELEC)=-27414.365 | | E(HARM)=32.843 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24139.647 grad(E)=0.907 E(BOND)=653.752 E(ANGL)=180.081 | | E(DIHE)=578.172 E(IMPR)=30.072 E(VDW )=1765.797 E(ELEC)=-27412.050 | | E(HARM)=31.927 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=30.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24144.789 grad(E)=0.686 E(BOND)=651.619 E(ANGL)=182.480 | | E(DIHE)=578.546 E(IMPR)=30.825 E(VDW )=1764.239 E(ELEC)=-27418.920 | | E(HARM)=34.140 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=30.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24145.122 grad(E)=0.858 E(BOND)=651.813 E(ANGL)=183.536 | | E(DIHE)=578.672 E(IMPR)=31.084 E(VDW )=1763.763 E(ELEC)=-27421.165 | | E(HARM)=34.903 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=30.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24148.881 grad(E)=1.018 E(BOND)=652.071 E(ANGL)=186.403 | | E(DIHE)=579.180 E(IMPR)=31.800 E(VDW )=1762.614 E(ELEC)=-27430.305 | | E(HARM)=37.442 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=30.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24149.087 grad(E)=0.814 E(BOND)=651.424 E(ANGL)=185.686 | | E(DIHE)=579.083 E(IMPR)=31.660 E(VDW )=1762.810 E(ELEC)=-27428.610 | | E(HARM)=36.950 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=30.099 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24153.129 grad(E)=0.687 E(BOND)=651.322 E(ANGL)=185.771 | | E(DIHE)=579.465 E(IMPR)=32.029 E(VDW )=1762.294 E(ELEC)=-27434.624 | | E(HARM)=38.623 E(CDIH)=2.261 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24153.202 grad(E)=0.780 E(BOND)=651.613 E(ANGL)=185.917 | | E(DIHE)=579.525 E(IMPR)=32.091 E(VDW )=1762.228 E(ELEC)=-27435.545 | | E(HARM)=38.894 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=29.678 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24156.873 grad(E)=0.784 E(BOND)=652.004 E(ANGL)=186.554 | | E(DIHE)=579.959 E(IMPR)=32.469 E(VDW )=1762.143 E(ELEC)=-27442.055 | | E(HARM)=40.645 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=29.301 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24156.877 grad(E)=0.759 E(BOND)=651.917 E(ANGL)=186.509 | | E(DIHE)=579.945 E(IMPR)=32.456 E(VDW )=1762.143 E(ELEC)=-27441.850 | | E(HARM)=40.587 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=29.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24160.382 grad(E)=0.694 E(BOND)=651.307 E(ANGL)=187.952 | | E(DIHE)=580.277 E(IMPR)=33.005 E(VDW )=1761.573 E(ELEC)=-27447.819 | | E(HARM)=42.304 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=28.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24160.382 grad(E)=0.702 E(BOND)=651.325 E(ANGL)=187.974 | | E(DIHE)=580.281 E(IMPR)=33.011 E(VDW )=1761.568 E(ELEC)=-27447.880 | | E(HARM)=42.323 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=28.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24163.561 grad(E)=0.676 E(BOND)=650.161 E(ANGL)=188.314 | | E(DIHE)=580.604 E(IMPR)=33.590 E(VDW )=1760.779 E(ELEC)=-27451.626 | | E(HARM)=43.829 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=28.721 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24163.571 grad(E)=0.716 E(BOND)=650.208 E(ANGL)=188.373 | | E(DIHE)=580.624 E(IMPR)=33.628 E(VDW )=1760.736 E(ELEC)=-27451.855 | | E(HARM)=43.926 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=28.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24166.324 grad(E)=0.760 E(BOND)=650.197 E(ANGL)=188.772 | | E(DIHE)=581.005 E(IMPR)=34.145 E(VDW )=1759.300 E(ELEC)=-27455.919 | | E(HARM)=45.437 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=28.626 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17706 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24211.760 grad(E)=0.804 E(BOND)=650.197 E(ANGL)=188.772 | | E(DIHE)=581.005 E(IMPR)=34.145 E(VDW )=1759.300 E(ELEC)=-27455.919 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=28.626 | | 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= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-24209.260 grad(E)=1.824 E(BOND)=653.878 E(ANGL)=190.609 | | E(DIHE)=581.017 E(IMPR)=34.761 E(VDW )=1757.828 E(ELEC)=-27458.989 | | E(HARM)=0.065 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=28.825 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24213.751 grad(E)=0.559 E(BOND)=649.433 E(ANGL)=189.151 | | E(DIHE)=581.004 E(IMPR)=34.383 E(VDW )=1758.702 E(ELEC)=-27457.135 | | E(HARM)=0.010 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=28.700 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24215.233 grad(E)=0.403 E(BOND)=649.304 E(ANGL)=189.778 | | E(DIHE)=581.092 E(IMPR)=34.731 E(VDW )=1758.246 E(ELEC)=-27458.991 | | E(HARM)=0.028 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=28.647 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24215.869 grad(E)=0.574 E(BOND)=649.779 E(ANGL)=190.810 | | E(DIHE)=581.200 E(IMPR)=35.158 E(VDW )=1757.716 E(ELEC)=-27461.222 | | E(HARM)=0.070 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=28.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24218.219 grad(E)=0.613 E(BOND)=649.933 E(ANGL)=193.351 | | E(DIHE)=581.376 E(IMPR)=36.381 E(VDW )=1756.038 E(ELEC)=-27465.890 | | E(HARM)=0.213 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=28.395 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24218.257 grad(E)=0.685 E(BOND)=650.120 E(ANGL)=193.776 | | E(DIHE)=581.402 E(IMPR)=36.557 E(VDW )=1755.811 E(ELEC)=-27466.545 | | E(HARM)=0.242 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=28.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24221.123 grad(E)=0.573 E(BOND)=649.206 E(ANGL)=197.309 | | E(DIHE)=581.686 E(IMPR)=38.192 E(VDW )=1753.407 E(ELEC)=-27471.972 | | E(HARM)=0.557 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=28.322 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24221.226 grad(E)=0.686 E(BOND)=649.312 E(ANGL)=198.245 | | E(DIHE)=581.753 E(IMPR)=38.578 E(VDW )=1752.876 E(ELEC)=-27473.223 | | E(HARM)=0.654 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24224.409 grad(E)=0.618 E(BOND)=649.021 E(ANGL)=202.538 | | E(DIHE)=582.148 E(IMPR)=40.691 E(VDW )=1750.327 E(ELEC)=-27480.637 | | E(HARM)=1.320 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=28.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24224.428 grad(E)=0.667 E(BOND)=649.137 E(ANGL)=202.956 | | E(DIHE)=582.182 E(IMPR)=40.874 E(VDW )=1750.122 E(ELEC)=-27481.265 | | E(HARM)=1.390 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=28.233 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24226.535 grad(E)=0.860 E(BOND)=649.603 E(ANGL)=206.173 | | E(DIHE)=582.569 E(IMPR)=43.063 E(VDW )=1748.397 E(ELEC)=-27488.757 | | E(HARM)=2.385 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=28.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24226.752 grad(E)=0.645 E(BOND)=649.066 E(ANGL)=205.299 | | E(DIHE)=582.477 E(IMPR)=42.543 E(VDW )=1748.779 E(ELEC)=-27487.006 | | E(HARM)=2.122 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=28.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24229.417 grad(E)=0.518 E(BOND)=649.201 E(ANGL)=206.911 | | E(DIHE)=582.794 E(IMPR)=43.782 E(VDW )=1748.336 E(ELEC)=-27493.143 | | E(HARM)=2.954 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=27.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24229.566 grad(E)=0.641 E(BOND)=649.622 E(ANGL)=207.533 | | E(DIHE)=582.891 E(IMPR)=44.159 E(VDW )=1748.226 E(ELEC)=-27494.974 | | E(HARM)=3.238 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=27.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24231.973 grad(E)=0.741 E(BOND)=650.479 E(ANGL)=208.755 | | E(DIHE)=583.247 E(IMPR)=45.446 E(VDW )=1748.909 E(ELEC)=-27502.969 | | E(HARM)=4.569 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=27.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24232.009 grad(E)=0.663 E(BOND)=650.209 E(ANGL)=208.563 | | E(DIHE)=583.207 E(IMPR)=45.303 E(VDW )=1748.826 E(ELEC)=-27502.098 | | E(HARM)=4.409 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=27.624 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24234.813 grad(E)=0.587 E(BOND)=649.959 E(ANGL)=208.621 | | E(DIHE)=583.582 E(IMPR)=46.144 E(VDW )=1749.873 E(ELEC)=-27508.235 | | E(HARM)=5.777 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=27.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24234.860 grad(E)=0.666 E(BOND)=650.152 E(ANGL)=208.706 | | E(DIHE)=583.638 E(IMPR)=46.271 E(VDW )=1750.039 E(ELEC)=-27509.138 | | E(HARM)=6.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=27.368 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24237.548 grad(E)=0.679 E(BOND)=650.173 E(ANGL)=209.650 | | E(DIHE)=584.095 E(IMPR)=46.799 E(VDW )=1751.040 E(ELEC)=-27516.296 | | E(HARM)=7.833 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=27.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24237.555 grad(E)=0.647 E(BOND)=650.088 E(ANGL)=209.578 | | E(DIHE)=584.072 E(IMPR)=46.772 E(VDW )=1750.987 E(ELEC)=-27515.948 | | E(HARM)=7.736 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=27.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24240.172 grad(E)=0.656 E(BOND)=649.425 E(ANGL)=209.930 | | E(DIHE)=584.477 E(IMPR)=47.093 E(VDW )=1751.411 E(ELEC)=-27521.153 | | E(HARM)=9.572 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=27.074 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24240.173 grad(E)=0.669 E(BOND)=649.442 E(ANGL)=209.946 | | E(DIHE)=584.485 E(IMPR)=47.099 E(VDW )=1751.420 E(ELEC)=-27521.253 | | E(HARM)=9.610 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=27.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24243.027 grad(E)=0.575 E(BOND)=649.234 E(ANGL)=211.023 | | E(DIHE)=584.991 E(IMPR)=47.173 E(VDW )=1750.772 E(ELEC)=-27526.660 | | E(HARM)=11.707 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=26.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24243.052 grad(E)=0.632 E(BOND)=649.359 E(ANGL)=211.194 | | E(DIHE)=585.044 E(IMPR)=47.184 E(VDW )=1750.714 E(ELEC)=-27527.225 | | E(HARM)=11.943 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=26.856 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24244.968 grad(E)=0.718 E(BOND)=650.222 E(ANGL)=212.532 | | E(DIHE)=585.525 E(IMPR)=47.310 E(VDW )=1749.118 E(ELEC)=-27532.429 | | E(HARM)=14.193 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=26.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24245.097 grad(E)=0.562 E(BOND)=649.717 E(ANGL)=212.163 | | E(DIHE)=585.427 E(IMPR)=47.280 E(VDW )=1749.425 E(ELEC)=-27531.380 | | E(HARM)=13.716 E(CDIH)=1.858 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24246.906 grad(E)=0.404 E(BOND)=649.162 E(ANGL)=212.855 | | E(DIHE)=585.765 E(IMPR)=47.338 E(VDW )=1748.058 E(ELEC)=-27533.782 | | E(HARM)=15.145 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=26.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24246.931 grad(E)=0.450 E(BOND)=649.215 E(ANGL)=212.994 | | E(DIHE)=585.811 E(IMPR)=47.348 E(VDW )=1747.883 E(ELEC)=-27534.102 | | E(HARM)=15.344 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=26.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24248.020 grad(E)=0.465 E(BOND)=649.100 E(ANGL)=214.557 | | E(DIHE)=586.093 E(IMPR)=47.428 E(VDW )=1746.737 E(ELEC)=-27536.804 | | E(HARM)=16.352 E(CDIH)=1.898 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24248.027 grad(E)=0.430 E(BOND)=649.053 E(ANGL)=214.424 | | E(DIHE)=586.072 E(IMPR)=47.422 E(VDW )=1746.820 E(ELEC)=-27536.605 | | E(HARM)=16.275 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=26.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24249.203 grad(E)=0.327 E(BOND)=648.607 E(ANGL)=215.947 | | E(DIHE)=586.260 E(IMPR)=47.568 E(VDW )=1745.773 E(ELEC)=-27538.897 | | E(HARM)=17.033 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=26.639 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24249.244 grad(E)=0.389 E(BOND)=648.633 E(ANGL)=216.347 | | E(DIHE)=586.302 E(IMPR)=47.603 E(VDW )=1745.546 E(ELEC)=-27539.410 | | E(HARM)=17.209 E(CDIH)=1.883 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24250.125 grad(E)=0.467 E(BOND)=647.985 E(ANGL)=217.498 | | E(DIHE)=586.526 E(IMPR)=47.858 E(VDW )=1745.052 E(ELEC)=-27541.597 | | E(HARM)=17.893 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=26.678 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24250.137 grad(E)=0.416 E(BOND)=647.985 E(ANGL)=217.358 | | E(DIHE)=586.503 E(IMPR)=47.831 E(VDW )=1745.101 E(ELEC)=-27541.369 | | E(HARM)=17.819 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24251.163 grad(E)=0.340 E(BOND)=647.777 E(ANGL)=217.829 | | E(DIHE)=586.692 E(IMPR)=48.103 E(VDW )=1744.684 E(ELEC)=-27543.257 | | E(HARM)=18.343 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=26.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24251.186 grad(E)=0.389 E(BOND)=647.821 E(ANGL)=217.948 | | E(DIHE)=586.725 E(IMPR)=48.153 E(VDW )=1744.616 E(ELEC)=-27543.585 | | E(HARM)=18.439 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24252.150 grad(E)=0.376 E(BOND)=648.159 E(ANGL)=217.333 | | E(DIHE)=586.903 E(IMPR)=48.547 E(VDW )=1743.836 E(ELEC)=-27544.838 | | E(HARM)=18.930 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24252.152 grad(E)=0.394 E(BOND)=648.200 E(ANGL)=217.314 | | E(DIHE)=586.911 E(IMPR)=48.567 E(VDW )=1743.800 E(ELEC)=-27544.898 | | E(HARM)=18.955 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=27.025 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24252.874 grad(E)=0.415 E(BOND)=648.966 E(ANGL)=216.093 | | E(DIHE)=587.081 E(IMPR)=48.905 E(VDW )=1743.285 E(ELEC)=-27545.544 | | E(HARM)=19.415 E(CDIH)=1.898 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5902 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61604 8.78022 22.26698 velocity [A/ps] : -0.01818 -0.02185 -0.02081 ang. mom. [amu A/ps] : -39724.50303 34635.24161-159153.19822 kin. ener. [Kcal/mol] : 0.43775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61604 8.78022 22.26698 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22500.176 E(kin)=1772.114 temperature=100.731 | | Etotal =-24272.290 grad(E)=0.444 E(BOND)=648.966 E(ANGL)=216.093 | | E(DIHE)=587.081 E(IMPR)=48.905 E(VDW )=1743.285 E(ELEC)=-27545.544 | | E(HARM)=0.000 E(CDIH)=1.898 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 | ------------------------------------------------------------------------------- NBONDS: found 771003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20462.447 E(kin)=1462.298 temperature=83.120 | | Etotal =-21924.745 grad(E)=16.699 E(BOND)=1320.699 E(ANGL)=667.610 | | E(DIHE)=599.806 E(IMPR)=71.194 E(VDW )=1766.759 E(ELEC)=-26795.903 | | E(HARM)=409.775 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=28.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21304.672 E(kin)=1426.424 temperature=81.081 | | Etotal =-22731.097 grad(E)=13.073 E(BOND)=1008.922 E(ANGL)=521.543 | | E(DIHE)=592.041 E(IMPR)=60.808 E(VDW )=1805.577 E(ELEC)=-27116.996 | | E(HARM)=361.898 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=30.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=657.776 E(kin)=184.525 temperature=10.489 | | Etotal =571.367 grad(E)=2.492 E(BOND)=110.701 E(ANGL)=105.366 | | E(DIHE)=2.886 E(IMPR)=6.947 E(VDW )=44.714 E(ELEC)=292.500 | | E(HARM)=148.246 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=2.171 | | 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 771187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20746.814 E(kin)=1802.821 temperature=102.476 | | Etotal =-22549.635 grad(E)=15.498 E(BOND)=1007.895 E(ANGL)=618.345 | | E(DIHE)=617.495 E(IMPR)=70.894 E(VDW )=1802.306 E(ELEC)=-27083.897 | | E(HARM)=385.313 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=28.375 | | 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)=-20538.267 E(kin)=1819.060 temperature=103.399 | | Etotal =-22357.327 grad(E)=14.840 E(BOND)=1075.526 E(ANGL)=602.456 | | E(DIHE)=610.690 E(IMPR)=73.758 E(VDW )=1772.588 E(ELEC)=-26953.778 | | E(HARM)=423.336 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=32.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.856 E(kin)=149.792 temperature=8.515 | | Etotal =203.322 grad(E)=1.771 E(BOND)=109.700 E(ANGL)=77.654 | | E(DIHE)=4.781 E(IMPR)=1.749 E(VDW )=20.617 E(ELEC)=115.930 | | E(HARM)=27.260 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20921.470 E(kin)=1622.742 temperature=92.240 | | Etotal =-22544.212 grad(E)=13.956 E(BOND)=1042.224 E(ANGL)=562.000 | | E(DIHE)=601.365 E(IMPR)=67.283 E(VDW )=1789.083 E(ELEC)=-27035.387 | | E(HARM)=392.617 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=609.387 E(kin)=258.426 temperature=14.689 | | Etotal =467.788 grad(E)=2.335 E(BOND)=115.123 E(ANGL)=101.009 | | E(DIHE)=10.126 E(IMPR)=8.221 E(VDW )=38.526 E(ELEC)=236.977 | | E(HARM)=110.922 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=3.295 | | 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 771419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20649.372 E(kin)=1818.651 temperature=103.376 | | Etotal =-22468.023 grad(E)=13.978 E(BOND)=1030.122 E(ANGL)=560.902 | | E(DIHE)=623.949 E(IMPR)=65.466 E(VDW )=1790.944 E(ELEC)=-27000.288 | | E(HARM)=425.699 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=30.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20684.255 E(kin)=1743.661 temperature=99.113 | | Etotal =-22427.916 grad(E)=14.507 E(BOND)=1064.002 E(ANGL)=583.793 | | E(DIHE)=623.545 E(IMPR)=65.760 E(VDW )=1816.703 E(ELEC)=-27028.430 | | E(HARM)=410.811 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=30.646 | | 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)=46.433 E(kin)=110.687 temperature=6.292 | | Etotal =110.961 grad(E)=1.388 E(BOND)=84.743 E(ANGL)=48.845 | | E(DIHE)=1.667 E(IMPR)=1.970 E(VDW )=15.335 E(ELEC)=46.524 | | E(HARM)=16.478 E(CDIH)=1.010 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)=-20842.398 E(kin)=1663.048 temperature=94.531 | | Etotal =-22505.446 grad(E)=14.140 E(BOND)=1049.483 E(ANGL)=569.264 | | E(DIHE)=608.758 E(IMPR)=66.776 E(VDW )=1798.290 E(ELEC)=-27033.068 | | E(HARM)=398.682 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=31.312 | | 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)=510.677 E(kin)=227.719 temperature=12.944 | | Etotal =391.144 grad(E)=2.085 E(BOND)=106.465 E(ANGL)=87.765 | | E(DIHE)=13.364 E(IMPR)=6.846 E(VDW )=35.177 E(ELEC)=195.374 | | E(HARM)=91.469 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20746.580 E(kin)=1740.701 temperature=98.945 | | Etotal =-22487.281 grad(E)=14.378 E(BOND)=1065.874 E(ANGL)=582.501 | | E(DIHE)=604.718 E(IMPR)=68.172 E(VDW )=1801.435 E(ELEC)=-27049.018 | | E(HARM)=402.646 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=31.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20701.213 E(kin)=1775.572 temperature=100.927 | | Etotal =-22476.785 grad(E)=14.454 E(BOND)=1045.667 E(ANGL)=577.675 | | E(DIHE)=614.150 E(IMPR)=68.680 E(VDW )=1803.930 E(ELEC)=-27033.530 | | E(HARM)=410.777 E(CDIH)=5.936 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.135 E(kin)=74.115 temperature=4.213 | | Etotal =70.795 grad(E)=0.735 E(BOND)=73.609 E(ANGL)=26.621 | | E(DIHE)=5.548 E(IMPR)=1.070 E(VDW )=15.289 E(ELEC)=46.108 | | E(HARM)=8.309 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=1.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20807.102 E(kin)=1691.179 temperature=96.130 | | Etotal =-22498.281 grad(E)=14.218 E(BOND)=1048.529 E(ANGL)=571.367 | | E(DIHE)=610.106 E(IMPR)=67.252 E(VDW )=1799.700 E(ELEC)=-27033.184 | | E(HARM)=401.706 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=30.966 | | 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 200 steps ----------------------- | E(kin)+E(total)=446.590 E(kin)=206.493 temperature=11.737 | | Etotal =340.811 grad(E)=1.847 E(BOND)=99.289 E(ANGL)=77.249 | | E(DIHE)=12.128 E(IMPR)=6.010 E(VDW )=31.504 E(ELEC)=170.762 | | E(HARM)=79.496 E(CDIH)=1.121 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61528 8.78073 22.26819 velocity [A/ps] : -0.00615 0.02544 0.02556 ang. mom. [amu A/ps] : -54249.78418 61588.34936 197540.85506 kin. ener. [Kcal/mol] : 0.47187 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61528 8.78073 22.26819 velocity [A/ps] : 0.00344 -0.02131 0.00129 ang. mom. [amu A/ps] : -6275.98097 12638.31135 96442.39799 kin. ener. [Kcal/mol] : 0.16490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61528 8.78073 22.26819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19335.899 E(kin)=3554.028 temperature=202.018 | | Etotal =-22889.927 grad(E)=13.999 E(BOND)=1065.874 E(ANGL)=582.501 | | E(DIHE)=604.718 E(IMPR)=68.172 E(VDW )=1801.435 E(ELEC)=-27049.018 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=31.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16761.209 E(kin)=3287.963 temperature=186.895 | | Etotal =-20049.173 grad(E)=22.458 E(BOND)=1778.270 E(ANGL)=1022.750 | | E(DIHE)=619.933 E(IMPR)=88.016 E(VDW )=1791.222 E(ELEC)=-26228.870 | | E(HARM)=831.794 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=38.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17829.456 E(kin)=3093.559 temperature=175.844 | | Etotal =-20923.015 grad(E)=20.086 E(BOND)=1494.026 E(ANGL)=908.653 | | E(DIHE)=613.320 E(IMPR)=79.714 E(VDW )=1842.404 E(ELEC)=-26595.937 | | E(HARM)=693.235 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=34.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=840.417 E(kin)=213.460 temperature=12.134 | | Etotal =726.097 grad(E)=1.739 E(BOND)=132.646 E(ANGL)=106.715 | | E(DIHE)=3.060 E(IMPR)=7.293 E(VDW )=67.161 E(ELEC)=318.539 | | E(HARM)=273.613 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.767 | | 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 770732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17081.885 E(kin)=3567.464 temperature=202.782 | | Etotal =-20649.349 grad(E)=21.666 E(BOND)=1575.780 E(ANGL)=1032.671 | | E(DIHE)=629.147 E(IMPR)=81.180 E(VDW )=1903.770 E(ELEC)=-26666.426 | | E(HARM)=746.928 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=41.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16872.148 E(kin)=3579.897 temperature=203.489 | | Etotal =-20452.045 grad(E)=21.636 E(BOND)=1618.871 E(ANGL)=1008.376 | | E(DIHE)=625.534 E(IMPR)=87.074 E(VDW )=1840.852 E(ELEC)=-26452.030 | | E(HARM)=775.886 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=35.276 | | 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)=140.990 E(kin)=114.634 temperature=6.516 | | Etotal =187.744 grad(E)=0.889 E(BOND)=91.093 E(ANGL)=57.380 | | E(DIHE)=3.477 E(IMPR)=3.183 E(VDW )=33.711 E(ELEC)=144.402 | | E(HARM)=20.080 E(CDIH)=1.729 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17350.802 E(kin)=3336.728 temperature=189.667 | | Etotal =-20687.530 grad(E)=20.861 E(BOND)=1556.449 E(ANGL)=958.515 | | E(DIHE)=619.427 E(IMPR)=83.394 E(VDW )=1841.628 E(ELEC)=-26523.983 | | E(HARM)=734.560 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=34.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=769.545 E(kin)=297.463 temperature=16.908 | | Etotal =580.246 grad(E)=1.584 E(BOND)=129.781 E(ANGL)=99.128 | | E(DIHE)=6.930 E(IMPR)=6.723 E(VDW )=53.142 E(ELEC)=257.560 | | E(HARM)=198.347 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=2.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16967.997 E(kin)=3448.180 temperature=196.002 | | Etotal =-20416.177 grad(E)=21.796 E(BOND)=1648.904 E(ANGL)=1013.811 | | E(DIHE)=619.926 E(IMPR)=89.093 E(VDW )=1834.648 E(ELEC)=-26446.824 | | E(HARM)=784.698 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=30.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17028.053 E(kin)=3496.087 temperature=198.725 | | Etotal =-20524.140 grad(E)=21.367 E(BOND)=1602.277 E(ANGL)=987.853 | | E(DIHE)=627.567 E(IMPR)=82.361 E(VDW )=1851.582 E(ELEC)=-26500.158 | | E(HARM)=782.490 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=34.239 | | 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)=43.809 E(kin)=83.541 temperature=4.749 | | Etotal =90.748 grad(E)=0.696 E(BOND)=85.221 E(ANGL)=43.497 | | E(DIHE)=2.833 E(IMPR)=2.824 E(VDW )=34.935 E(ELEC)=61.380 | | E(HARM)=21.339 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17243.219 E(kin)=3389.847 temperature=192.686 | | Etotal =-20633.066 grad(E)=21.030 E(BOND)=1571.725 E(ANGL)=968.294 | | E(DIHE)=622.140 E(IMPR)=83.049 E(VDW )=1844.946 E(ELEC)=-26516.041 | | E(HARM)=750.537 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=34.590 | | 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 150 steps ----------------------- | E(kin)+E(total)=646.983 E(kin)=258.765 temperature=14.709 | | Etotal =482.840 grad(E)=1.375 E(BOND)=118.812 E(ANGL)=85.865 | | E(DIHE)=7.029 E(IMPR)=5.747 E(VDW )=48.079 E(ELEC)=213.557 | | E(HARM)=163.981 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=3.257 | | 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 771053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17109.847 E(kin)=3710.895 temperature=210.935 | | Etotal =-20820.742 grad(E)=20.170 E(BOND)=1472.679 E(ANGL)=926.871 | | E(DIHE)=615.932 E(IMPR)=78.421 E(VDW )=1843.528 E(ELEC)=-26537.838 | | E(HARM)=733.935 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=38.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16998.151 E(kin)=3548.518 temperature=201.705 | | Etotal =-20546.669 grad(E)=21.372 E(BOND)=1594.328 E(ANGL)=995.037 | | E(DIHE)=619.527 E(IMPR)=83.987 E(VDW )=1848.750 E(ELEC)=-26504.840 | | E(HARM)=771.790 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=36.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.024 E(kin)=74.875 temperature=4.256 | | Etotal =98.128 grad(E)=0.566 E(BOND)=82.055 E(ANGL)=31.362 | | E(DIHE)=3.488 E(IMPR)=3.213 E(VDW )=7.339 E(ELEC)=67.684 | | E(HARM)=13.023 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17181.952 E(kin)=3429.515 temperature=194.941 | | Etotal =-20611.467 grad(E)=21.116 E(BOND)=1577.375 E(ANGL)=974.980 | | E(DIHE)=621.487 E(IMPR)=83.284 E(VDW )=1845.897 E(ELEC)=-26513.241 | | E(HARM)=755.850 E(CDIH)=7.866 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=570.749 E(kin)=237.364 temperature=13.492 | | Etotal =422.679 grad(E)=1.233 E(BOND)=111.204 E(ANGL)=76.874 | | E(DIHE)=6.433 E(IMPR)=5.246 E(VDW )=41.831 E(ELEC)=188.079 | | E(HARM)=142.459 E(CDIH)=1.990 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61376 8.78111 22.26879 velocity [A/ps] : -0.00180 -0.01555 -0.00815 ang. mom. [amu A/ps] :-169807.42436 25487.23050 83923.78056 kin. ener. [Kcal/mol] : 0.10986 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61376 8.78111 22.26879 velocity [A/ps] : -0.00338 0.00659 -0.02502 ang. mom. [amu A/ps] : 217064.32504 319061.79387-581667.71115 kin. ener. [Kcal/mol] : 0.23999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61376 8.78111 22.26879 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16343.957 E(kin)=5210.720 temperature=296.188 | | Etotal =-21554.677 grad(E)=19.689 E(BOND)=1472.679 E(ANGL)=926.871 | | E(DIHE)=615.932 E(IMPR)=78.421 E(VDW )=1843.528 E(ELEC)=-26537.838 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=38.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13021.400 E(kin)=5056.622 temperature=287.429 | | Etotal =-18078.023 grad(E)=27.370 E(BOND)=2248.915 E(ANGL)=1427.247 | | E(DIHE)=633.402 E(IMPR)=99.186 E(VDW )=1762.703 E(ELEC)=-25533.775 | | E(HARM)=1227.376 E(CDIH)=10.625 E(NCS )=0.000 E(NOE )=46.298 | | 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)=-14388.325 E(kin)=4731.258 temperature=268.935 | | Etotal =-19119.583 grad(E)=25.075 E(BOND)=1976.990 E(ANGL)=1281.946 | | E(DIHE)=626.388 E(IMPR)=88.538 E(VDW )=1835.777 E(ELEC)=-26018.064 | | E(HARM)=1036.698 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=42.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1101.366 E(kin)=268.918 temperature=15.286 | | Etotal =948.611 grad(E)=1.694 E(BOND)=169.718 E(ANGL)=133.574 | | E(DIHE)=6.341 E(IMPR)=8.038 E(VDW )=103.316 E(ELEC)=388.003 | | E(HARM)=418.388 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13271.935 E(kin)=5388.012 temperature=306.266 | | Etotal =-18659.947 grad(E)=26.882 E(BOND)=2129.228 E(ANGL)=1483.313 | | E(DIHE)=638.007 E(IMPR)=95.188 E(VDW )=1954.754 E(ELEC)=-26118.532 | | E(HARM)=1103.307 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=45.371 | | 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)=-13035.113 E(kin)=5328.983 temperature=302.910 | | Etotal =-18364.096 grad(E)=26.850 E(BOND)=2169.817 E(ANGL)=1435.641 | | E(DIHE)=637.554 E(IMPR)=99.442 E(VDW )=1856.216 E(ELEC)=-25783.573 | | E(HARM)=1167.972 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=41.406 | | 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)=114.746 E(kin)=115.118 temperature=6.544 | | Etotal =187.390 grad(E)=0.729 E(BOND)=107.907 E(ANGL)=62.778 | | E(DIHE)=3.767 E(IMPR)=2.032 E(VDW )=55.284 E(ELEC)=160.480 | | E(HARM)=29.067 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13711.719 E(kin)=5030.120 temperature=285.922 | | Etotal =-18741.839 grad(E)=25.962 E(BOND)=2073.403 E(ANGL)=1358.793 | | E(DIHE)=631.971 E(IMPR)=93.990 E(VDW )=1845.996 E(ELEC)=-25900.819 | | E(HARM)=1102.335 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=41.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1034.835 E(kin)=363.460 temperature=20.660 | | Etotal =781.140 grad(E)=1.578 E(BOND)=171.813 E(ANGL)=129.604 | | E(DIHE)=7.640 E(IMPR)=8.006 E(VDW )=83.485 E(ELEC)=319.212 | | E(HARM)=303.735 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13229.599 E(kin)=5218.937 temperature=296.655 | | Etotal =-18448.537 grad(E)=26.846 E(BOND)=2210.469 E(ANGL)=1420.985 | | E(DIHE)=636.638 E(IMPR)=92.841 E(VDW )=1873.782 E(ELEC)=-25873.228 | | E(HARM)=1135.193 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=43.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13302.941 E(kin)=5265.018 temperature=299.275 | | Etotal =-18567.959 grad(E)=26.501 E(BOND)=2141.306 E(ANGL)=1387.719 | | E(DIHE)=638.617 E(IMPR)=87.387 E(VDW )=1901.894 E(ELEC)=-25941.801 | | E(HARM)=1165.595 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=40.905 | | 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)=57.181 E(kin)=100.539 temperature=5.715 | | Etotal =116.489 grad(E)=0.726 E(BOND)=102.224 E(ANGL)=61.188 | | E(DIHE)=2.334 E(IMPR)=3.387 E(VDW )=24.873 E(ELEC)=82.218 | | E(HARM)=40.718 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=2.336 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13575.460 E(kin)=5108.420 temperature=290.373 | | Etotal =-18683.879 grad(E)=26.142 E(BOND)=2096.037 E(ANGL)=1368.435 | | E(DIHE)=634.187 E(IMPR)=91.789 E(VDW )=1864.629 E(ELEC)=-25914.480 | | E(HARM)=1123.422 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=41.567 | | 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 150 steps ----------------------- | E(kin)+E(total)=867.263 E(kin)=322.025 temperature=18.305 | | Etotal =646.551 grad(E)=1.378 E(BOND)=155.524 E(ANGL)=112.392 | | E(DIHE)=7.109 E(IMPR)=7.499 E(VDW )=74.478 E(ELEC)=265.627 | | E(HARM)=250.889 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13342.623 E(kin)=5583.494 temperature=317.377 | | Etotal =-18926.117 grad(E)=24.815 E(BOND)=1933.172 E(ANGL)=1284.727 | | E(DIHE)=631.947 E(IMPR)=89.691 E(VDW )=1867.036 E(ELEC)=-25888.061 | | E(HARM)=1103.359 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=40.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13257.341 E(kin)=5304.980 temperature=301.546 | | Etotal =-18562.321 grad(E)=26.481 E(BOND)=2124.832 E(ANGL)=1383.081 | | E(DIHE)=632.887 E(IMPR)=93.825 E(VDW )=1862.703 E(ELEC)=-25874.613 | | E(HARM)=1161.097 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=41.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.542 E(kin)=100.545 temperature=5.715 | | Etotal =110.086 grad(E)=0.820 E(BOND)=100.539 E(ANGL)=52.171 | | E(DIHE)=2.366 E(IMPR)=2.547 E(VDW )=18.087 E(ELEC)=77.984 | | E(HARM)=21.778 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13495.930 E(kin)=5157.560 temperature=293.166 | | Etotal =-18653.490 grad(E)=26.226 E(BOND)=2103.236 E(ANGL)=1372.097 | | E(DIHE)=633.862 E(IMPR)=92.298 E(VDW )=1864.147 E(ELEC)=-25904.513 | | E(HARM)=1132.841 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=41.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=763.715 E(kin)=295.882 temperature=16.819 | | Etotal =565.085 grad(E)=1.270 E(BOND)=144.303 E(ANGL)=100.969 | | E(DIHE)=6.295 E(IMPR)=6.677 E(VDW )=65.136 E(ELEC)=233.958 | | E(HARM)=218.159 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=3.156 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61352 8.78476 22.26857 velocity [A/ps] : 0.05404 0.04421 -0.01500 ang. mom. [amu A/ps] : 28168.14683 445848.28612 30318.63913 kin. ener. [Kcal/mol] : 1.79841 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61352 8.78476 22.26857 velocity [A/ps] : 0.04353 -0.04897 -0.01602 ang. mom. [amu A/ps] : 255362.70654 90694.20381-100650.19109 kin. ener. [Kcal/mol] : 1.60419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61352 8.78476 22.26857 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13005.258 E(kin)=7024.217 temperature=399.271 | | Etotal =-20029.475 grad(E)=24.254 E(BOND)=1933.172 E(ANGL)=1284.727 | | E(DIHE)=631.947 E(IMPR)=89.691 E(VDW )=1867.036 E(ELEC)=-25888.061 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=40.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9205.036 E(kin)=6739.383 temperature=383.081 | | Etotal =-15944.419 grad(E)=31.962 E(BOND)=2964.966 E(ANGL)=1879.921 | | E(DIHE)=641.733 E(IMPR)=121.793 E(VDW )=1691.703 E(ELEC)=-24975.283 | | E(HARM)=1674.113 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=42.399 | | 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)=-10814.537 E(kin)=6409.699 temperature=364.341 | | Etotal =-17224.236 grad(E)=29.468 E(BOND)=2540.064 E(ANGL)=1658.237 | | E(DIHE)=636.851 E(IMPR)=105.396 E(VDW )=1825.624 E(ELEC)=-25403.939 | | E(HARM)=1357.691 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=42.646 | | 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)=1256.523 E(kin)=296.443 temperature=16.850 | | Etotal =1104.402 grad(E)=1.616 E(BOND)=197.599 E(ANGL)=153.032 | | E(DIHE)=3.691 E(IMPR)=10.127 E(VDW )=138.551 E(ELEC)=391.244 | | E(HARM)=564.329 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9509.315 E(kin)=7173.184 temperature=407.739 | | Etotal =-16682.499 grad(E)=31.188 E(BOND)=2738.126 E(ANGL)=1822.726 | | E(DIHE)=655.275 E(IMPR)=110.131 E(VDW )=1974.022 E(ELEC)=-25513.974 | | E(HARM)=1468.894 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=50.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9241.370 E(kin)=7097.785 temperature=403.453 | | Etotal =-16339.155 grad(E)=31.279 E(BOND)=2786.128 E(ANGL)=1810.930 | | E(DIHE)=651.429 E(IMPR)=115.089 E(VDW )=1853.219 E(ELEC)=-25125.996 | | E(HARM)=1510.263 E(CDIH)=13.336 E(NCS )=0.000 E(NOE )=46.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.898 E(kin)=129.114 temperature=7.339 | | Etotal =214.633 grad(E)=0.575 E(BOND)=141.705 E(ANGL)=55.814 | | E(DIHE)=4.836 E(IMPR)=6.783 E(VDW )=93.591 E(ELEC)=229.402 | | E(HARM)=56.795 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10027.953 E(kin)=6753.742 temperature=383.897 | | Etotal =-16781.695 grad(E)=30.374 E(BOND)=2663.096 E(ANGL)=1734.584 | | E(DIHE)=644.140 E(IMPR)=110.242 E(VDW )=1839.421 E(ELEC)=-25264.967 | | E(HARM)=1433.977 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=44.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1190.825 E(kin)=413.086 temperature=23.481 | | Etotal =910.345 grad(E)=1.513 E(BOND)=211.423 E(ANGL)=138.187 | | E(DIHE)=8.464 E(IMPR)=9.888 E(VDW )=119.030 E(ELEC)=349.516 | | E(HARM)=408.247 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=3.690 | | 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 770060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9433.757 E(kin)=6955.766 temperature=395.380 | | Etotal =-16389.523 grad(E)=30.939 E(BOND)=2637.778 E(ANGL)=1798.709 | | E(DIHE)=653.088 E(IMPR)=112.834 E(VDW )=1803.392 E(ELEC)=-25008.911 | | E(HARM)=1558.390 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=43.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9535.323 E(kin)=7018.381 temperature=398.939 | | Etotal =-16553.704 grad(E)=30.938 E(BOND)=2724.629 E(ANGL)=1774.597 | | E(DIHE)=657.673 E(IMPR)=103.005 E(VDW )=1854.277 E(ELEC)=-25258.173 | | E(HARM)=1534.099 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=43.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.597 E(kin)=107.530 temperature=6.112 | | Etotal =124.930 grad(E)=0.607 E(BOND)=127.529 E(ANGL)=57.634 | | E(DIHE)=3.767 E(IMPR)=7.997 E(VDW )=50.803 E(ELEC)=120.007 | | E(HARM)=34.120 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9863.743 E(kin)=6841.955 temperature=388.911 | | Etotal =-16705.698 grad(E)=30.562 E(BOND)=2683.607 E(ANGL)=1747.921 | | E(DIHE)=648.651 E(IMPR)=107.830 E(VDW )=1844.373 E(ELEC)=-25262.703 | | E(HARM)=1467.351 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=44.132 | | 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)=1000.150 E(kin)=364.935 temperature=20.744 | | Etotal =754.479 grad(E)=1.312 E(BOND)=189.901 E(ANGL)=119.136 | | E(DIHE)=9.653 E(IMPR)=9.906 E(VDW )=101.758 E(ELEC)=293.687 | | E(HARM)=337.233 E(CDIH)=2.664 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 | ------------------------------------------------------------------------------- NBONDS: found 769885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9591.813 E(kin)=7270.062 temperature=413.245 | | Etotal =-16861.875 grad(E)=29.892 E(BOND)=2565.153 E(ANGL)=1679.231 | | E(DIHE)=649.051 E(IMPR)=110.335 E(VDW )=1941.226 E(ELEC)=-25304.527 | | E(HARM)=1433.097 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=51.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9455.941 E(kin)=7071.040 temperature=401.933 | | Etotal =-16526.981 grad(E)=30.987 E(BOND)=2737.778 E(ANGL)=1790.733 | | E(DIHE)=653.577 E(IMPR)=109.574 E(VDW )=1885.195 E(ELEC)=-25269.600 | | E(HARM)=1507.566 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=43.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.854 E(kin)=87.391 temperature=4.967 | | Etotal =122.591 grad(E)=0.538 E(BOND)=132.660 E(ANGL)=50.711 | | E(DIHE)=3.183 E(IMPR)=5.037 E(VDW )=36.140 E(ELEC)=119.214 | | E(HARM)=33.531 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=4.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9761.793 E(kin)=6899.226 temperature=392.166 | | Etotal =-16661.019 grad(E)=30.668 E(BOND)=2697.149 E(ANGL)=1758.624 | | E(DIHE)=649.882 E(IMPR)=108.266 E(VDW )=1854.579 E(ELEC)=-25264.427 | | E(HARM)=1477.405 E(CDIH)=13.457 E(NCS )=0.000 E(NOE )=44.046 | | 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 200 steps ----------------------- | E(kin)+E(total)=884.567 E(kin)=334.114 temperature=18.992 | | Etotal =660.814 grad(E)=1.182 E(BOND)=178.876 E(ANGL)=107.850 | | E(DIHE)=8.773 E(IMPR)=8.973 E(VDW )=91.679 E(ELEC)=261.249 | | E(HARM)=293.051 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61295 8.78690 22.27374 velocity [A/ps] : 0.00782 0.02844 0.00230 ang. mom. [amu A/ps] : 44128.61021-175565.21098 -1907.39846 kin. ener. [Kcal/mol] : 0.30865 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2293 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61295 8.78690 22.27374 velocity [A/ps] : 0.04115 0.00967 0.00695 ang. mom. [amu A/ps] : 131632.97480-453336.61139-173118.82313 kin. ener. [Kcal/mol] : 0.64711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61295 8.78690 22.27374 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9423.213 E(kin)=8871.759 temperature=504.289 | | Etotal =-18294.972 grad(E)=29.386 E(BOND)=2565.153 E(ANGL)=1679.231 | | E(DIHE)=649.051 E(IMPR)=110.335 E(VDW )=1941.226 E(ELEC)=-25304.527 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=51.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5340.180 E(kin)=8538.946 temperature=485.371 | | Etotal =-13879.126 grad(E)=36.072 E(BOND)=3457.712 E(ANGL)=2282.001 | | E(DIHE)=647.767 E(IMPR)=141.402 E(VDW )=1679.274 E(ELEC)=-24252.049 | | E(HARM)=2101.023 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=46.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7172.955 E(kin)=8120.765 temperature=461.601 | | Etotal =-15293.721 grad(E)=33.624 E(BOND)=3106.160 E(ANGL)=2077.947 | | E(DIHE)=647.883 E(IMPR)=126.084 E(VDW )=1859.504 E(ELEC)=-24841.600 | | E(HARM)=1669.003 E(CDIH)=16.774 E(NCS )=0.000 E(NOE )=44.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1386.956 E(kin)=311.300 temperature=17.695 | | Etotal =1276.015 grad(E)=1.523 E(BOND)=197.403 E(ANGL)=173.035 | | E(DIHE)=4.482 E(IMPR)=11.602 E(VDW )=154.324 E(ELEC)=394.507 | | E(HARM)=726.484 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=8.897 | | 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 768431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5615.385 E(kin)=8839.516 temperature=502.456 | | Etotal =-14454.901 grad(E)=35.645 E(BOND)=3364.797 E(ANGL)=2294.429 | | E(DIHE)=657.795 E(IMPR)=130.274 E(VDW )=1947.399 E(ELEC)=-24781.706 | | E(HARM)=1862.766 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=54.440 | | 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)=-5392.787 E(kin)=8849.937 temperature=503.049 | | Etotal =-14242.724 grad(E)=35.434 E(BOND)=3357.705 E(ANGL)=2246.666 | | E(DIHE)=654.982 E(IMPR)=134.469 E(VDW )=1786.803 E(ELEC)=-24360.922 | | E(HARM)=1869.435 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=50.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.652 E(kin)=116.581 temperature=6.627 | | Etotal =181.701 grad(E)=0.536 E(BOND)=129.489 E(ANGL)=57.502 | | E(DIHE)=4.774 E(IMPR)=6.403 E(VDW )=100.946 E(ELEC)=215.220 | | E(HARM)=61.053 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6282.871 E(kin)=8485.351 temperature=482.325 | | Etotal =-14768.222 grad(E)=34.529 E(BOND)=3231.933 E(ANGL)=2162.306 | | E(DIHE)=651.432 E(IMPR)=130.277 E(VDW )=1823.154 E(ELEC)=-24601.261 | | E(HARM)=1769.219 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=47.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1327.025 E(kin)=433.788 temperature=24.657 | | Etotal =1052.028 grad(E)=1.457 E(BOND)=209.013 E(ANGL)=154.079 | | E(DIHE)=5.834 E(IMPR)=10.265 E(VDW )=135.367 E(ELEC)=398.423 | | E(HARM)=525.163 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.508 | | 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 769056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5637.292 E(kin)=8604.632 temperature=489.105 | | Etotal =-14241.924 grad(E)=35.657 E(BOND)=3382.534 E(ANGL)=2242.937 | | E(DIHE)=661.361 E(IMPR)=135.724 E(VDW )=1911.175 E(ELEC)=-24544.907 | | E(HARM)=1899.870 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=48.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5730.996 E(kin)=8793.118 temperature=499.819 | | Etotal =-14524.114 grad(E)=35.056 E(BOND)=3317.453 E(ANGL)=2206.245 | | E(DIHE)=660.257 E(IMPR)=125.884 E(VDW )=1895.789 E(ELEC)=-24638.378 | | E(HARM)=1843.573 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=49.913 | | 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)=55.139 E(kin)=120.072 temperature=6.825 | | Etotal =128.705 grad(E)=0.572 E(BOND)=107.600 E(ANGL)=53.886 | | E(DIHE)=1.555 E(IMPR)=4.087 E(VDW )=39.236 E(ELEC)=75.477 | | E(HARM)=34.826 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6098.913 E(kin)=8587.940 temperature=488.156 | | Etotal =-14686.853 grad(E)=34.705 E(BOND)=3260.440 E(ANGL)=2176.952 | | E(DIHE)=654.374 E(IMPR)=128.812 E(VDW )=1847.365 E(ELEC)=-24613.633 | | E(HARM)=1794.004 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=48.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1114.761 E(kin)=388.977 temperature=22.110 | | Etotal =869.831 grad(E)=1.259 E(BOND)=186.034 E(ANGL)=131.239 | | E(DIHE)=6.388 E(IMPR)=8.950 E(VDW )=117.906 E(ELEC)=328.683 | | E(HARM)=430.694 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=7.192 | | 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 769784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5726.624 E(kin)=9052.637 temperature=514.571 | | Etotal =-14779.261 grad(E)=33.960 E(BOND)=3141.583 E(ANGL)=2179.367 | | E(DIHE)=666.040 E(IMPR)=127.601 E(VDW )=1879.083 E(ELEC)=-24626.680 | | E(HARM)=1788.862 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=45.308 | | 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)=-5653.708 E(kin)=8820.380 temperature=501.369 | | Etotal =-14474.088 grad(E)=35.096 E(BOND)=3295.995 E(ANGL)=2232.346 | | E(DIHE)=660.965 E(IMPR)=129.144 E(VDW )=1836.894 E(ELEC)=-24556.871 | | E(HARM)=1860.341 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=50.866 | | 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)=47.126 E(kin)=93.680 temperature=5.325 | | Etotal =107.136 grad(E)=0.568 E(BOND)=118.008 E(ANGL)=62.460 | | E(DIHE)=2.169 E(IMPR)=3.851 E(VDW )=38.402 E(ELEC)=93.499 | | E(HARM)=22.411 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=5.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5987.612 E(kin)=8646.050 temperature=491.459 | | Etotal =-14633.662 grad(E)=34.802 E(BOND)=3269.328 E(ANGL)=2190.801 | | E(DIHE)=656.022 E(IMPR)=128.895 E(VDW )=1844.748 E(ELEC)=-24599.443 | | E(HARM)=1810.588 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=48.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=984.753 E(kin)=354.685 temperature=20.161 | | Etotal =760.797 grad(E)=1.140 E(BOND)=172.265 E(ANGL)=120.285 | | E(DIHE)=6.319 E(IMPR)=7.988 E(VDW )=103.998 E(ELEC)=289.506 | | E(HARM)=374.264 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=6.860 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.05878 -0.00803 -0.03250 ang. mom. [amu A/ps] : -37792.28392 17040.26226 105540.95600 kin. ener. [Kcal/mol] : 1.61355 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: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 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= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.03070 0.04209 -0.01258 ang. mom. [amu A/ps] :-131680.99527 272089.77657 91649.22545 kin. ener. [Kcal/mol] : 1.01288 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/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 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 768922 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)=-6332.760 E(kin)=8903.282 temperature=506.081 | | Etotal =-15236.042 grad(E)=33.494 E(BOND)=3141.583 E(ANGL)=2179.367 | | E(DIHE)=1998.121 E(IMPR)=127.601 E(VDW )=1879.083 E(ELEC)=-24626.680 | | E(HARM)=0.000 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=45.308 | | 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 768860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5201.520 E(kin)=8714.074 temperature=495.326 | | Etotal =-13915.594 grad(E)=34.242 E(BOND)=3200.567 E(ANGL)=2399.401 | | E(DIHE)=1837.910 E(IMPR)=155.510 E(VDW )=1316.229 E(ELEC)=-22914.159 | | E(HARM)=0.000 E(CDIH)=26.758 E(NCS )=0.000 E(NOE )=62.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5855.978 E(kin)=8651.108 temperature=491.747 | | Etotal =-14507.086 grad(E)=34.108 E(BOND)=3198.740 E(ANGL)=2304.069 | | E(DIHE)=1874.877 E(IMPR)=147.833 E(VDW )=1785.896 E(ELEC)=-23901.640 | | E(HARM)=0.000 E(CDIH)=22.950 E(NCS )=0.000 E(NOE )=60.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=411.508 E(kin)=130.674 temperature=7.428 | | Etotal =453.611 grad(E)=0.468 E(BOND)=105.715 E(ANGL)=91.588 | | E(DIHE)=44.733 E(IMPR)=7.513 E(VDW )=220.456 E(ELEC)=568.628 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=3.706 | | 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 765639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4356.859 E(kin)=8636.847 temperature=490.936 | | Etotal =-12993.707 grad(E)=35.936 E(BOND)=3344.246 E(ANGL)=2604.108 | | E(DIHE)=1879.688 E(IMPR)=182.257 E(VDW )=761.308 E(ELEC)=-21827.677 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=45.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4800.853 E(kin)=8695.841 temperature=494.290 | | Etotal =-13496.694 grad(E)=34.994 E(BOND)=3285.217 E(ANGL)=2491.854 | | E(DIHE)=1856.450 E(IMPR)=159.284 E(VDW )=967.233 E(ELEC)=-22333.180 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=54.960 | | 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)=241.766 E(kin)=89.647 temperature=5.096 | | Etotal =270.750 grad(E)=0.418 E(BOND)=96.096 E(ANGL)=63.538 | | E(DIHE)=18.609 E(IMPR)=8.347 E(VDW )=148.843 E(ELEC)=339.428 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5328.415 E(kin)=8673.475 temperature=493.018 | | Etotal =-14001.890 grad(E)=34.551 E(BOND)=3241.978 E(ANGL)=2397.961 | | E(DIHE)=1865.664 E(IMPR)=153.558 E(VDW )=1376.564 E(ELEC)=-23117.410 | | E(HARM)=0.000 E(CDIH)=22.219 E(NCS )=0.000 E(NOE )=57.575 | | 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 100 steps ----------------------- | E(kin)+E(total)=626.272 E(kin)=114.265 temperature=6.495 | | Etotal =628.297 grad(E)=0.627 E(BOND)=109.884 E(ANGL)=122.591 | | E(DIHE)=35.476 E(IMPR)=9.790 E(VDW )=450.478 E(ELEC)=913.396 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3968.262 E(kin)=8880.733 temperature=504.799 | | Etotal =-12848.995 grad(E)=35.876 E(BOND)=3238.590 E(ANGL)=2676.097 | | E(DIHE)=1868.293 E(IMPR)=191.273 E(VDW )=524.359 E(ELEC)=-21405.256 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=41.753 | | 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)=-4088.322 E(kin)=8754.843 temperature=497.643 | | Etotal =-12843.165 grad(E)=35.632 E(BOND)=3352.029 E(ANGL)=2634.209 | | E(DIHE)=1884.685 E(IMPR)=191.245 E(VDW )=667.849 E(ELEC)=-21647.917 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=53.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.392 E(kin)=82.308 temperature=4.679 | | Etotal =115.685 grad(E)=0.399 E(BOND)=85.367 E(ANGL)=42.410 | | E(DIHE)=6.263 E(IMPR)=7.076 E(VDW )=80.455 E(ELEC)=180.023 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=10.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4915.051 E(kin)=8700.597 temperature=494.560 | | Etotal =-13615.648 grad(E)=34.911 E(BOND)=3278.662 E(ANGL)=2476.710 | | E(DIHE)=1872.004 E(IMPR)=166.120 E(VDW )=1140.326 E(ELEC)=-22627.579 | | E(HARM)=0.000 E(CDIH)=21.817 E(NCS )=0.000 E(NOE )=56.291 | | 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 150 steps ----------------------- | E(kin)+E(total)=779.724 E(kin)=111.507 temperature=6.338 | | Etotal =752.328 grad(E)=0.758 E(BOND)=114.762 E(ANGL)=151.728 | | E(DIHE)=30.537 E(IMPR)=19.905 E(VDW )=499.061 E(ELEC)=1023.165 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=8.115 | | 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 751866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3804.631 E(kin)=8750.982 temperature=497.424 | | Etotal =-12555.614 grad(E)=35.953 E(BOND)=3380.895 E(ANGL)=2663.123 | | E(DIHE)=1882.608 E(IMPR)=174.382 E(VDW )=712.536 E(ELEC)=-21440.206 | | E(HARM)=0.000 E(CDIH)=18.950 E(NCS )=0.000 E(NOE )=52.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.946 E(kin)=8773.739 temperature=498.718 | | Etotal =-12688.686 grad(E)=35.772 E(BOND)=3365.593 E(ANGL)=2631.230 | | E(DIHE)=1877.790 E(IMPR)=188.027 E(VDW )=594.392 E(ELEC)=-21421.247 | | E(HARM)=0.000 E(CDIH)=20.418 E(NCS )=0.000 E(NOE )=55.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.319 E(kin)=80.095 temperature=4.553 | | Etotal =92.247 grad(E)=0.376 E(BOND)=77.102 E(ANGL)=55.403 | | E(DIHE)=7.062 E(IMPR)=4.878 E(VDW )=68.922 E(ELEC)=63.271 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=4.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4665.025 E(kin)=8718.883 temperature=495.599 | | Etotal =-13383.908 grad(E)=35.127 E(BOND)=3300.395 E(ANGL)=2515.340 | | E(DIHE)=1873.451 E(IMPR)=171.597 E(VDW )=1003.843 E(ELEC)=-22325.996 | | E(HARM)=0.000 E(CDIH)=21.467 E(NCS )=0.000 E(NOE )=55.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=802.544 E(kin)=109.235 temperature=6.209 | | Etotal =766.640 grad(E)=0.778 E(BOND)=113.052 E(ANGL)=150.034 | | E(DIHE)=26.798 E(IMPR)=19.826 E(VDW )=493.829 E(ELEC)=1029.081 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3771.645 E(kin)=8819.825 temperature=501.337 | | Etotal =-12591.470 grad(E)=35.414 E(BOND)=3446.558 E(ANGL)=2534.099 | | E(DIHE)=1877.277 E(IMPR)=195.470 E(VDW )=715.480 E(ELEC)=-21421.536 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=50.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.794 E(kin)=8791.840 temperature=499.746 | | Etotal =-12568.634 grad(E)=35.923 E(BOND)=3392.186 E(ANGL)=2631.365 | | E(DIHE)=1883.197 E(IMPR)=193.253 E(VDW )=670.601 E(ELEC)=-21411.763 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=53.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.373 E(kin)=66.923 temperature=3.804 | | Etotal =68.176 grad(E)=0.371 E(BOND)=69.356 E(ANGL)=48.493 | | E(DIHE)=13.636 E(IMPR)=6.011 E(VDW )=18.926 E(ELEC)=56.487 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4487.379 E(kin)=8733.474 temperature=496.429 | | Etotal =-13220.853 grad(E)=35.286 E(BOND)=3318.753 E(ANGL)=2538.545 | | E(DIHE)=1875.400 E(IMPR)=175.928 E(VDW )=937.194 E(ELEC)=-22143.149 | | E(HARM)=0.000 E(CDIH)=21.037 E(NCS )=0.000 E(NOE )=55.439 | | 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 250 steps ----------------------- | E(kin)+E(total)=800.990 E(kin)=106.269 temperature=6.041 | | Etotal =759.912 grad(E)=0.783 E(BOND)=111.959 E(ANGL)=143.640 | | E(DIHE)=25.038 E(IMPR)=19.918 E(VDW )=461.447 E(ELEC)=990.745 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=6.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3762.277 E(kin)=8754.936 temperature=497.649 | | Etotal =-12517.214 grad(E)=35.888 E(BOND)=3495.822 E(ANGL)=2659.991 | | E(DIHE)=1866.258 E(IMPR)=174.948 E(VDW )=609.592 E(ELEC)=-21398.566 | | E(HARM)=0.000 E(CDIH)=15.511 E(NCS )=0.000 E(NOE )=59.230 | | 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)=-3744.502 E(kin)=8794.833 temperature=499.917 | | Etotal =-12539.334 grad(E)=35.967 E(BOND)=3405.487 E(ANGL)=2642.482 | | E(DIHE)=1877.453 E(IMPR)=181.282 E(VDW )=696.239 E(ELEC)=-21419.750 | | E(HARM)=0.000 E(CDIH)=21.914 E(NCS )=0.000 E(NOE )=55.558 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.903 E(kin)=66.858 temperature=3.800 | | Etotal =66.481 grad(E)=0.273 E(BOND)=72.952 E(ANGL)=37.179 | | E(DIHE)=10.672 E(IMPR)=8.319 E(VDW )=32.027 E(ELEC)=46.971 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4363.566 E(kin)=8743.701 temperature=497.010 | | Etotal =-13107.267 grad(E)=35.399 E(BOND)=3333.209 E(ANGL)=2555.868 | | E(DIHE)=1875.742 E(IMPR)=176.821 E(VDW )=897.035 E(ELEC)=-22022.583 | | E(HARM)=0.000 E(CDIH)=21.183 E(NCS )=0.000 E(NOE )=55.459 | | 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 300 steps ----------------------- | E(kin)+E(total)=781.919 E(kin)=103.339 temperature=5.874 | | Etotal =739.235 grad(E)=0.767 E(BOND)=111.254 E(ANGL)=137.566 | | E(DIHE)=23.281 E(IMPR)=18.605 E(VDW )=430.905 E(ELEC)=943.943 | | E(HARM)=0.000 E(CDIH)=5.364 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 | ------------------------------------------------------------------------------- NBONDS: found 734347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3723.925 E(kin)=8786.602 temperature=499.449 | | Etotal =-12510.527 grad(E)=35.935 E(BOND)=3452.679 E(ANGL)=2653.020 | | E(DIHE)=1855.890 E(IMPR)=174.893 E(VDW )=604.456 E(ELEC)=-21330.928 | | E(HARM)=0.000 E(CDIH)=24.219 E(NCS )=0.000 E(NOE )=55.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.153 E(kin)=8792.743 temperature=499.798 | | Etotal =-12526.896 grad(E)=35.921 E(BOND)=3390.996 E(ANGL)=2634.473 | | E(DIHE)=1863.227 E(IMPR)=180.580 E(VDW )=597.880 E(ELEC)=-21271.366 | | E(HARM)=0.000 E(CDIH)=23.039 E(NCS )=0.000 E(NOE )=54.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.553 E(kin)=53.073 temperature=3.017 | | Etotal =53.428 grad(E)=0.195 E(BOND)=71.352 E(ANGL)=41.615 | | E(DIHE)=14.211 E(IMPR)=6.587 E(VDW )=12.114 E(ELEC)=55.594 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=4.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4273.650 E(kin)=8750.707 temperature=497.408 | | Etotal =-13024.357 grad(E)=35.474 E(BOND)=3341.464 E(ANGL)=2567.097 | | E(DIHE)=1873.954 E(IMPR)=177.358 E(VDW )=854.299 E(ELEC)=-21915.266 | | E(HARM)=0.000 E(CDIH)=21.448 E(NCS )=0.000 E(NOE )=55.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=756.724 E(kin)=99.248 temperature=5.641 | | Etotal =714.180 grad(E)=0.737 E(BOND)=108.377 E(ANGL)=131.244 | | E(DIHE)=22.640 E(IMPR)=17.453 E(VDW )=412.472 E(ELEC)=912.842 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3769.837 E(kin)=8846.087 temperature=502.830 | | Etotal =-12615.923 grad(E)=35.675 E(BOND)=3439.159 E(ANGL)=2603.423 | | E(DIHE)=1839.416 E(IMPR)=186.174 E(VDW )=681.196 E(ELEC)=-21446.063 | | E(HARM)=0.000 E(CDIH)=23.666 E(NCS )=0.000 E(NOE )=57.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3729.551 E(kin)=8803.345 temperature=500.400 | | Etotal =-12532.897 grad(E)=35.872 E(BOND)=3393.354 E(ANGL)=2622.650 | | E(DIHE)=1847.953 E(IMPR)=179.440 E(VDW )=669.737 E(ELEC)=-21322.685 | | E(HARM)=0.000 E(CDIH)=21.996 E(NCS )=0.000 E(NOE )=54.659 | | 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)=17.959 E(kin)=41.505 temperature=2.359 | | Etotal =44.709 grad(E)=0.143 E(BOND)=55.652 E(ANGL)=29.222 | | E(DIHE)=8.139 E(IMPR)=6.853 E(VDW )=20.474 E(ELEC)=49.051 | | E(HARM)=0.000 E(CDIH)=5.658 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4205.637 E(kin)=8757.287 temperature=497.782 | | Etotal =-12962.924 grad(E)=35.524 E(BOND)=3347.950 E(ANGL)=2574.041 | | E(DIHE)=1870.704 E(IMPR)=177.618 E(VDW )=831.228 E(ELEC)=-21841.193 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=55.211 | | 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 400 steps ----------------------- | E(kin)+E(total)=730.392 E(kin)=95.589 temperature=5.433 | | Etotal =687.724 grad(E)=0.703 E(BOND)=104.685 E(ANGL)=124.564 | | E(DIHE)=23.038 E(IMPR)=16.519 E(VDW )=390.697 E(ELEC)=876.259 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3645.472 E(kin)=8769.971 temperature=498.503 | | Etotal =-12415.443 grad(E)=36.024 E(BOND)=3407.215 E(ANGL)=2610.839 | | E(DIHE)=1850.471 E(IMPR)=209.939 E(VDW )=713.582 E(ELEC)=-21300.376 | | E(HARM)=0.000 E(CDIH)=26.064 E(NCS )=0.000 E(NOE )=66.822 | | 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)=-3723.972 E(kin)=8779.648 temperature=499.053 | | Etotal =-12503.619 grad(E)=35.887 E(BOND)=3398.564 E(ANGL)=2605.207 | | E(DIHE)=1834.756 E(IMPR)=189.859 E(VDW )=664.007 E(ELEC)=-21279.624 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=61.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.966 E(kin)=34.203 temperature=1.944 | | Etotal =53.980 grad(E)=0.151 E(BOND)=58.305 E(ANGL)=34.354 | | E(DIHE)=4.914 E(IMPR)=7.917 E(VDW )=27.938 E(ELEC)=56.460 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=7.727 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4152.119 E(kin)=8759.771 temperature=497.924 | | Etotal =-12911.890 grad(E)=35.564 E(BOND)=3353.574 E(ANGL)=2577.504 | | E(DIHE)=1866.710 E(IMPR)=178.978 E(VDW )=812.648 E(ELEC)=-21778.797 | | E(HARM)=0.000 E(CDIH)=21.538 E(NCS )=0.000 E(NOE )=55.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=705.175 E(kin)=91.112 temperature=5.179 | | Etotal =664.509 grad(E)=0.675 E(BOND)=101.843 E(ANGL)=118.403 | | E(DIHE)=24.537 E(IMPR)=16.258 E(VDW )=372.199 E(ELEC)=844.995 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=6.930 | | 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 723889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3625.395 E(kin)=8782.493 temperature=499.215 | | Etotal =-12407.888 grad(E)=35.767 E(BOND)=3335.437 E(ANGL)=2643.559 | | E(DIHE)=1835.347 E(IMPR)=196.935 E(VDW )=552.699 E(ELEC)=-21066.758 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=77.342 | | 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)=-3637.963 E(kin)=8793.784 temperature=499.857 | | Etotal =-12431.747 grad(E)=35.926 E(BOND)=3405.177 E(ANGL)=2620.975 | | E(DIHE)=1849.225 E(IMPR)=195.682 E(VDW )=586.137 E(ELEC)=-21173.941 | | E(HARM)=0.000 E(CDIH)=21.669 E(NCS )=0.000 E(NOE )=63.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.029 E(kin)=42.413 temperature=2.411 | | Etotal =48.117 grad(E)=0.110 E(BOND)=59.529 E(ANGL)=30.886 | | E(DIHE)=5.361 E(IMPR)=6.952 E(VDW )=67.473 E(ELEC)=61.643 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=7.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4100.703 E(kin)=8763.173 temperature=498.117 | | Etotal =-12863.876 grad(E)=35.600 E(BOND)=3358.734 E(ANGL)=2581.851 | | E(DIHE)=1864.961 E(IMPR)=180.648 E(VDW )=789.997 E(ELEC)=-21718.311 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=56.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=686.605 E(kin)=88.064 temperature=5.006 | | Etotal =646.834 grad(E)=0.650 E(BOND)=99.644 E(ANGL)=113.502 | | E(DIHE)=23.922 E(IMPR)=16.366 E(VDW )=360.211 E(ELEC)=822.144 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=7.314 | | 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 722172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3696.614 E(kin)=8781.626 temperature=499.166 | | Etotal =-12478.240 grad(E)=36.139 E(BOND)=3400.498 E(ANGL)=2596.282 | | E(DIHE)=1803.505 E(IMPR)=188.044 E(VDW )=649.922 E(ELEC)=-21191.880 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=58.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3591.965 E(kin)=8807.838 temperature=500.656 | | Etotal =-12399.802 grad(E)=35.959 E(BOND)=3385.933 E(ANGL)=2612.299 | | E(DIHE)=1812.555 E(IMPR)=188.535 E(VDW )=569.056 E(ELEC)=-21057.794 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=69.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.657 E(kin)=52.660 temperature=2.993 | | Etotal =77.318 grad(E)=0.196 E(BOND)=64.579 E(ANGL)=49.604 | | E(DIHE)=8.968 E(IMPR)=7.716 E(VDW )=32.752 E(ELEC)=70.187 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4054.454 E(kin)=8767.233 temperature=498.348 | | Etotal =-12821.687 grad(E)=35.633 E(BOND)=3361.207 E(ANGL)=2584.619 | | E(DIHE)=1860.197 E(IMPR)=181.365 E(VDW )=769.912 E(ELEC)=-21658.264 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=57.878 | | 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 550 steps ----------------------- | E(kin)+E(total)=670.937 E(kin)=86.413 temperature=4.912 | | Etotal =631.428 grad(E)=0.631 E(BOND)=97.296 E(ANGL)=109.599 | | E(DIHE)=27.469 E(IMPR)=15.939 E(VDW )=349.411 E(ELEC)=806.832 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3560.924 E(kin)=8759.422 temperature=497.904 | | Etotal =-12320.346 grad(E)=36.059 E(BOND)=3351.585 E(ANGL)=2654.291 | | E(DIHE)=1854.404 E(IMPR)=184.256 E(VDW )=663.581 E(ELEC)=-21112.961 | | E(HARM)=0.000 E(CDIH)=19.581 E(NCS )=0.000 E(NOE )=64.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.005 E(kin)=8777.407 temperature=498.926 | | Etotal =-12385.412 grad(E)=35.858 E(BOND)=3369.461 E(ANGL)=2626.879 | | E(DIHE)=1837.451 E(IMPR)=181.881 E(VDW )=618.607 E(ELEC)=-21099.046 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=59.678 | | 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)=54.683 E(kin)=52.506 temperature=2.985 | | Etotal =65.754 grad(E)=0.208 E(BOND)=65.961 E(ANGL)=47.512 | | E(DIHE)=18.793 E(IMPR)=4.419 E(VDW )=26.457 E(ELEC)=65.597 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4017.250 E(kin)=8768.081 temperature=498.396 | | Etotal =-12785.331 grad(E)=35.652 E(BOND)=3361.895 E(ANGL)=2588.141 | | E(DIHE)=1858.302 E(IMPR)=181.408 E(VDW )=757.303 E(ELEC)=-21611.663 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=58.028 | | 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 600 steps ----------------------- | E(kin)+E(total)=654.308 E(kin)=84.158 temperature=4.784 | | Etotal =616.746 grad(E)=0.611 E(BOND)=95.107 E(ANGL)=106.468 | | E(DIHE)=27.579 E(IMPR)=15.314 E(VDW )=337.226 E(ELEC)=788.021 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=7.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3617.906 E(kin)=8728.451 temperature=496.143 | | Etotal =-12346.357 grad(E)=35.993 E(BOND)=3338.795 E(ANGL)=2616.059 | | E(DIHE)=1825.988 E(IMPR)=187.164 E(VDW )=565.584 E(ELEC)=-20978.322 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=83.522 | | 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)=-3593.374 E(kin)=8803.260 temperature=500.396 | | Etotal =-12396.633 grad(E)=35.874 E(BOND)=3382.835 E(ANGL)=2601.176 | | E(DIHE)=1841.223 E(IMPR)=179.459 E(VDW )=625.462 E(ELEC)=-21113.480 | | E(HARM)=0.000 E(CDIH)=22.039 E(NCS )=0.000 E(NOE )=64.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.391 E(kin)=48.680 temperature=2.767 | | Etotal =57.125 grad(E)=0.253 E(BOND)=64.484 E(ANGL)=54.648 | | E(DIHE)=14.812 E(IMPR)=8.886 E(VDW )=36.176 E(ELEC)=42.554 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=8.034 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3984.644 E(kin)=8770.787 temperature=498.550 | | Etotal =-12755.431 grad(E)=35.669 E(BOND)=3363.506 E(ANGL)=2589.144 | | E(DIHE)=1856.988 E(IMPR)=181.258 E(VDW )=747.161 E(ELEC)=-21573.341 | | E(HARM)=0.000 E(CDIH)=21.315 E(NCS )=0.000 E(NOE )=58.538 | | 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 650 steps ----------------------- | E(kin)+E(total)=638.781 E(kin)=82.510 temperature=4.690 | | Etotal =601.743 grad(E)=0.594 E(BOND)=93.277 E(ANGL)=103.466 | | E(DIHE)=27.197 E(IMPR)=14.927 E(VDW )=326.050 E(ELEC)=768.747 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3469.838 E(kin)=8856.845 temperature=503.441 | | Etotal =-12326.684 grad(E)=35.695 E(BOND)=3243.193 E(ANGL)=2710.089 | | E(DIHE)=1847.386 E(IMPR)=201.781 E(VDW )=633.438 E(ELEC)=-21055.765 | | E(HARM)=0.000 E(CDIH)=22.374 E(NCS )=0.000 E(NOE )=70.821 | | 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)=-3571.694 E(kin)=8779.033 temperature=499.018 | | Etotal =-12350.726 grad(E)=35.900 E(BOND)=3367.609 E(ANGL)=2640.824 | | E(DIHE)=1825.007 E(IMPR)=199.392 E(VDW )=586.646 E(ELEC)=-21055.956 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=64.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.770 E(kin)=59.883 temperature=3.404 | | Etotal =82.355 grad(E)=0.270 E(BOND)=71.899 E(ANGL)=60.418 | | E(DIHE)=9.978 E(IMPR)=7.700 E(VDW )=45.938 E(ELEC)=54.237 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=9.518 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3955.148 E(kin)=8771.376 temperature=498.583 | | Etotal =-12726.524 grad(E)=35.685 E(BOND)=3363.799 E(ANGL)=2592.835 | | E(DIHE)=1854.704 E(IMPR)=182.554 E(VDW )=735.696 E(ELEC)=-21536.385 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=58.943 | | 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 700 steps ----------------------- | E(kin)+E(total)=624.806 E(kin)=81.132 temperature=4.612 | | Etotal =589.558 grad(E)=0.580 E(BOND)=91.921 E(ANGL)=101.875 | | E(DIHE)=27.601 E(IMPR)=15.263 E(VDW )=317.135 E(ELEC)=752.811 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=8.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3517.894 E(kin)=8771.609 temperature=498.596 | | Etotal =-12289.503 grad(E)=36.146 E(BOND)=3339.530 E(ANGL)=2659.933 | | E(DIHE)=1837.996 E(IMPR)=178.083 E(VDW )=586.255 E(ELEC)=-20972.031 | | E(HARM)=0.000 E(CDIH)=19.612 E(NCS )=0.000 E(NOE )=61.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.299 E(kin)=8802.221 temperature=500.337 | | Etotal =-12327.520 grad(E)=35.963 E(BOND)=3391.164 E(ANGL)=2620.612 | | E(DIHE)=1833.206 E(IMPR)=193.072 E(VDW )=602.989 E(ELEC)=-21044.916 | | E(HARM)=0.000 E(CDIH)=22.387 E(NCS )=0.000 E(NOE )=53.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.217 E(kin)=41.986 temperature=2.387 | | Etotal =38.793 grad(E)=0.189 E(BOND)=52.555 E(ANGL)=37.593 | | E(DIHE)=9.632 E(IMPR)=7.995 E(VDW )=38.053 E(ELEC)=40.454 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=5.785 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3926.491 E(kin)=8773.432 temperature=498.700 | | Etotal =-12699.924 grad(E)=35.704 E(BOND)=3365.623 E(ANGL)=2594.687 | | E(DIHE)=1853.270 E(IMPR)=183.255 E(VDW )=726.849 E(ELEC)=-21503.620 | | E(HARM)=0.000 E(CDIH)=21.402 E(NCS )=0.000 E(NOE )=58.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=613.087 E(kin)=79.500 temperature=4.519 | | Etotal =578.285 grad(E)=0.567 E(BOND)=90.094 E(ANGL)=99.140 | | E(DIHE)=27.312 E(IMPR)=15.118 E(VDW )=308.321 E(ELEC)=737.618 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=8.250 | | 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 722149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3631.682 E(kin)=8779.472 temperature=499.043 | | Etotal =-12411.153 grad(E)=36.018 E(BOND)=3232.776 E(ANGL)=2689.963 | | E(DIHE)=1820.129 E(IMPR)=183.382 E(VDW )=653.885 E(ELEC)=-21086.950 | | E(HARM)=0.000 E(CDIH)=19.950 E(NCS )=0.000 E(NOE )=75.711 | | 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)=-3621.594 E(kin)=8810.334 temperature=500.798 | | Etotal =-12431.928 grad(E)=35.865 E(BOND)=3370.068 E(ANGL)=2590.938 | | E(DIHE)=1818.473 E(IMPR)=188.758 E(VDW )=633.176 E(ELEC)=-21120.609 | | E(HARM)=0.000 E(CDIH)=21.883 E(NCS )=0.000 E(NOE )=65.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.052 E(kin)=59.412 temperature=3.377 | | Etotal =76.775 grad(E)=0.192 E(BOND)=66.784 E(ANGL)=40.351 | | E(DIHE)=10.205 E(IMPR)=7.928 E(VDW )=24.056 E(ELEC)=68.827 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3907.435 E(kin)=8775.739 temperature=498.831 | | Etotal =-12683.174 grad(E)=35.714 E(BOND)=3365.901 E(ANGL)=2594.452 | | E(DIHE)=1851.095 E(IMPR)=183.599 E(VDW )=720.994 E(ELEC)=-21479.682 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=59.034 | | 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 800 steps ----------------------- | E(kin)+E(total)=598.424 E(kin)=78.903 temperature=4.485 | | Etotal =563.994 grad(E)=0.552 E(BOND)=88.823 E(ANGL)=96.525 | | E(DIHE)=27.871 E(IMPR)=14.832 E(VDW )=299.451 E(ELEC)=720.394 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3588.874 E(kin)=8772.848 temperature=498.667 | | Etotal =-12361.722 grad(E)=36.082 E(BOND)=3337.413 E(ANGL)=2619.021 | | E(DIHE)=1811.884 E(IMPR)=188.941 E(VDW )=653.840 E(ELEC)=-21066.670 | | E(HARM)=0.000 E(CDIH)=25.131 E(NCS )=0.000 E(NOE )=68.718 | | 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)=-3636.661 E(kin)=8791.062 temperature=499.702 | | Etotal =-12427.723 grad(E)=35.829 E(BOND)=3376.395 E(ANGL)=2615.618 | | E(DIHE)=1825.107 E(IMPR)=186.842 E(VDW )=609.249 E(ELEC)=-21123.536 | | E(HARM)=0.000 E(CDIH)=22.870 E(NCS )=0.000 E(NOE )=59.730 | | 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)=36.521 E(kin)=52.603 temperature=2.990 | | Etotal =61.173 grad(E)=0.160 E(BOND)=59.284 E(ANGL)=49.303 | | E(DIHE)=7.345 E(IMPR)=5.820 E(VDW )=27.482 E(ELEC)=55.581 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=7.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3891.507 E(kin)=8776.640 temperature=498.882 | | Etotal =-12668.147 grad(E)=35.721 E(BOND)=3366.518 E(ANGL)=2595.697 | | E(DIHE)=1849.567 E(IMPR)=183.790 E(VDW )=714.421 E(ELEC)=-21458.732 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=59.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=584.109 E(kin)=77.686 temperature=4.416 | | Etotal =550.646 grad(E)=0.538 E(BOND)=87.397 E(ANGL)=94.535 | | E(DIHE)=27.779 E(IMPR)=14.478 E(VDW )=291.774 E(ELEC)=704.020 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=8.355 | | 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 725164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3448.246 E(kin)=8848.400 temperature=502.961 | | Etotal =-12296.646 grad(E)=35.973 E(BOND)=3324.814 E(ANGL)=2588.391 | | E(DIHE)=1827.108 E(IMPR)=187.188 E(VDW )=703.489 E(ELEC)=-21031.507 | | E(HARM)=0.000 E(CDIH)=29.183 E(NCS )=0.000 E(NOE )=74.688 | | 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)=-3542.960 E(kin)=8780.699 temperature=499.113 | | Etotal =-12323.659 grad(E)=35.963 E(BOND)=3382.111 E(ANGL)=2635.630 | | E(DIHE)=1820.571 E(IMPR)=190.815 E(VDW )=682.913 E(ELEC)=-21121.652 | | E(HARM)=0.000 E(CDIH)=24.044 E(NCS )=0.000 E(NOE )=61.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.338 E(kin)=42.822 temperature=2.434 | | Etotal =80.507 grad(E)=0.228 E(BOND)=51.905 E(ANGL)=50.539 | | E(DIHE)=7.654 E(IMPR)=5.921 E(VDW )=20.325 E(ELEC)=57.116 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=6.674 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3872.144 E(kin)=8776.865 temperature=498.895 | | Etotal =-12649.009 grad(E)=35.734 E(BOND)=3367.384 E(ANGL)=2597.916 | | E(DIHE)=1847.956 E(IMPR)=184.180 E(VDW )=712.671 E(ELEC)=-21440.006 | | E(HARM)=0.000 E(CDIH)=21.657 E(NCS )=0.000 E(NOE )=59.233 | | 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 900 steps ----------------------- | E(kin)+E(total)=573.446 E(kin)=76.175 temperature=4.330 | | Etotal =541.251 grad(E)=0.528 E(BOND)=85.886 E(ANGL)=93.091 | | E(DIHE)=27.860 E(IMPR)=14.231 E(VDW )=283.685 E(ELEC)=688.659 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=8.296 | | 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 727679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3565.253 E(kin)=8793.414 temperature=499.836 | | Etotal =-12358.666 grad(E)=35.743 E(BOND)=3297.782 E(ANGL)=2646.877 | | E(DIHE)=1819.585 E(IMPR)=196.752 E(VDW )=637.238 E(ELEC)=-21038.478 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=67.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.442 E(kin)=8808.901 temperature=500.716 | | Etotal =-12343.343 grad(E)=35.966 E(BOND)=3383.695 E(ANGL)=2617.289 | | E(DIHE)=1824.685 E(IMPR)=191.268 E(VDW )=598.360 E(ELEC)=-21040.597 | | E(HARM)=0.000 E(CDIH)=19.988 E(NCS )=0.000 E(NOE )=61.970 | | 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)=58.163 E(kin)=45.810 temperature=2.604 | | Etotal =66.191 grad(E)=0.183 E(BOND)=41.319 E(ANGL)=38.907 | | E(DIHE)=6.655 E(IMPR)=7.758 E(VDW )=40.909 E(ELEC)=44.979 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=6.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3854.370 E(kin)=8778.552 temperature=498.991 | | Etotal =-12632.921 grad(E)=35.746 E(BOND)=3368.243 E(ANGL)=2598.936 | | E(DIHE)=1846.731 E(IMPR)=184.553 E(VDW )=706.654 E(ELEC)=-21418.984 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=59.377 | | 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 950 steps ----------------------- | E(kin)+E(total)=563.380 E(kin)=75.225 temperature=4.276 | | Etotal =531.435 grad(E)=0.518 E(BOND)=84.210 E(ANGL)=91.149 | | E(DIHE)=27.652 E(IMPR)=14.054 E(VDW )=277.455 E(ELEC)=676.277 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3486.826 E(kin)=8808.834 temperature=500.712 | | Etotal =-12295.660 grad(E)=35.601 E(BOND)=3331.238 E(ANGL)=2691.385 | | E(DIHE)=1812.566 E(IMPR)=192.287 E(VDW )=605.560 E(ELEC)=-21020.779 | | E(HARM)=0.000 E(CDIH)=23.926 E(NCS )=0.000 E(NOE )=68.158 | | 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)=-3521.369 E(kin)=8786.277 temperature=499.430 | | Etotal =-12307.646 grad(E)=35.969 E(BOND)=3378.986 E(ANGL)=2645.176 | | E(DIHE)=1815.444 E(IMPR)=191.174 E(VDW )=616.427 E(ELEC)=-21036.397 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=60.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.173 E(kin)=68.437 temperature=3.890 | | Etotal =68.474 grad(E)=0.308 E(BOND)=46.696 E(ANGL)=51.794 | | E(DIHE)=7.229 E(IMPR)=5.992 E(VDW )=25.330 E(ELEC)=44.545 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=3.322 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3837.720 E(kin)=8778.938 temperature=499.013 | | Etotal =-12616.658 grad(E)=35.757 E(BOND)=3368.780 E(ANGL)=2601.248 | | E(DIHE)=1845.167 E(IMPR)=184.884 E(VDW )=702.143 E(ELEC)=-21399.855 | | E(HARM)=0.000 E(CDIH)=21.555 E(NCS )=0.000 E(NOE )=59.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=553.919 E(kin)=74.919 temperature=4.259 | | Etotal =523.032 grad(E)=0.512 E(BOND)=82.772 E(ANGL)=90.158 | | E(DIHE)=27.848 E(IMPR)=13.839 E(VDW )=271.203 E(ELEC)=664.481 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3512.155 E(kin)=8856.663 temperature=503.431 | | Etotal =-12368.818 grad(E)=35.656 E(BOND)=3271.250 E(ANGL)=2603.865 | | E(DIHE)=1861.592 E(IMPR)=194.205 E(VDW )=604.211 E(ELEC)=-20988.644 | | E(HARM)=0.000 E(CDIH)=24.362 E(NCS )=0.000 E(NOE )=60.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3495.542 E(kin)=8801.163 temperature=500.276 | | Etotal =-12296.704 grad(E)=35.977 E(BOND)=3383.697 E(ANGL)=2629.199 | | E(DIHE)=1840.359 E(IMPR)=182.176 E(VDW )=590.568 E(ELEC)=-21005.513 | | E(HARM)=0.000 E(CDIH)=20.574 E(NCS )=0.000 E(NOE )=62.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.439 E(kin)=48.175 temperature=2.738 | | Etotal =49.494 grad(E)=0.277 E(BOND)=59.042 E(ANGL)=51.090 | | E(DIHE)=15.366 E(IMPR)=4.398 E(VDW )=17.017 E(ELEC)=36.155 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=5.426 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3821.426 E(kin)=8779.996 temperature=499.073 | | Etotal =-12601.422 grad(E)=35.768 E(BOND)=3369.490 E(ANGL)=2602.579 | | E(DIHE)=1844.938 E(IMPR)=184.755 E(VDW )=696.830 E(ELEC)=-21381.077 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=59.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=545.468 E(kin)=74.017 temperature=4.207 | | Etotal =515.068 grad(E)=0.506 E(BOND)=81.860 E(ANGL)=88.888 | | E(DIHE)=27.402 E(IMPR)=13.552 E(VDW )=265.757 E(ELEC)=653.930 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=7.975 | | 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 736197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3514.025 E(kin)=8680.498 temperature=493.418 | | Etotal =-12194.524 grad(E)=36.366 E(BOND)=3459.522 E(ANGL)=2654.589 | | E(DIHE)=1831.660 E(IMPR)=196.736 E(VDW )=593.484 E(ELEC)=-21021.170 | | E(HARM)=0.000 E(CDIH)=27.748 E(NCS )=0.000 E(NOE )=62.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.857 E(kin)=8794.688 temperature=499.908 | | Etotal =-12326.546 grad(E)=35.931 E(BOND)=3373.368 E(ANGL)=2610.347 | | E(DIHE)=1833.798 E(IMPR)=195.329 E(VDW )=553.790 E(ELEC)=-20980.509 | | E(HARM)=0.000 E(CDIH)=22.624 E(NCS )=0.000 E(NOE )=64.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.046 E(kin)=55.420 temperature=3.150 | | Etotal =59.009 grad(E)=0.305 E(BOND)=47.307 E(ANGL)=57.054 | | E(DIHE)=15.936 E(IMPR)=7.081 E(VDW )=47.461 E(ELEC)=50.291 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3808.263 E(kin)=8780.664 temperature=499.111 | | Etotal =-12588.927 grad(E)=35.775 E(BOND)=3369.667 E(ANGL)=2602.932 | | E(DIHE)=1844.431 E(IMPR)=185.236 E(VDW )=690.328 E(ELEC)=-21362.869 | | E(HARM)=0.000 E(CDIH)=21.559 E(NCS )=0.000 E(NOE )=59.789 | | 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 1100 steps ----------------------- | E(kin)+E(total)=536.350 E(kin)=73.338 temperature=4.169 | | Etotal =506.629 grad(E)=0.499 E(BOND)=80.615 E(ANGL)=87.707 | | E(DIHE)=27.087 E(IMPR)=13.507 E(VDW )=261.547 E(ELEC)=644.410 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=7.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3537.827 E(kin)=8836.668 temperature=502.295 | | Etotal =-12374.495 grad(E)=35.944 E(BOND)=3361.688 E(ANGL)=2580.838 | | E(DIHE)=1816.619 E(IMPR)=201.281 E(VDW )=606.837 E(ELEC)=-21020.035 | | E(HARM)=0.000 E(CDIH)=28.760 E(NCS )=0.000 E(NOE )=49.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3508.398 E(kin)=8802.670 temperature=500.362 | | Etotal =-12311.068 grad(E)=35.894 E(BOND)=3360.734 E(ANGL)=2607.090 | | E(DIHE)=1827.677 E(IMPR)=199.240 E(VDW )=596.971 E(ELEC)=-20976.767 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=55.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.359 E(kin)=57.070 temperature=3.244 | | Etotal =59.652 grad(E)=0.267 E(BOND)=46.634 E(ANGL)=42.715 | | E(DIHE)=10.246 E(IMPR)=11.355 E(VDW )=14.597 E(ELEC)=27.479 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3795.226 E(kin)=8781.621 temperature=499.166 | | Etotal =-12576.846 grad(E)=35.780 E(BOND)=3369.278 E(ANGL)=2603.112 | | E(DIHE)=1843.703 E(IMPR)=185.845 E(VDW )=686.269 E(ELEC)=-21346.082 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=59.623 | | 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 1150 steps ----------------------- | E(kin)+E(total)=528.136 E(kin)=72.845 temperature=4.141 | | Etotal =498.877 grad(E)=0.492 E(BOND)=79.462 E(ANGL)=86.245 | | E(DIHE)=26.796 E(IMPR)=13.721 E(VDW )=256.523 E(ELEC)=635.171 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=7.924 | | 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 741283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3474.661 E(kin)=8716.082 temperature=495.440 | | Etotal =-12190.743 grad(E)=36.329 E(BOND)=3413.937 E(ANGL)=2634.000 | | E(DIHE)=1785.078 E(IMPR)=198.208 E(VDW )=663.198 E(ELEC)=-20974.438 | | E(HARM)=0.000 E(CDIH)=21.343 E(NCS )=0.000 E(NOE )=67.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3561.316 E(kin)=8786.168 temperature=499.424 | | Etotal =-12347.483 grad(E)=35.855 E(BOND)=3344.837 E(ANGL)=2620.152 | | E(DIHE)=1800.507 E(IMPR)=193.599 E(VDW )=622.650 E(ELEC)=-21015.149 | | E(HARM)=0.000 E(CDIH)=23.877 E(NCS )=0.000 E(NOE )=62.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.814 E(kin)=53.628 temperature=3.048 | | Etotal =65.841 grad(E)=0.257 E(BOND)=40.525 E(ANGL)=34.713 | | E(DIHE)=15.557 E(IMPR)=7.850 E(VDW )=22.512 E(ELEC)=38.651 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3785.480 E(kin)=8781.810 temperature=499.176 | | Etotal =-12567.290 grad(E)=35.784 E(BOND)=3368.260 E(ANGL)=2603.822 | | E(DIHE)=1841.903 E(IMPR)=186.168 E(VDW )=683.618 E(ELEC)=-21332.293 | | E(HARM)=0.000 E(CDIH)=21.509 E(NCS )=0.000 E(NOE )=59.723 | | 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 1200 steps ----------------------- | E(kin)+E(total)=519.153 E(kin)=72.152 temperature=4.101 | | Etotal =490.703 grad(E)=0.485 E(BOND)=78.379 E(ANGL)=84.794 | | E(DIHE)=27.797 E(IMPR)=13.616 E(VDW )=251.486 E(ELEC)=625.353 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=7.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3690.106 E(kin)=8783.524 temperature=499.274 | | Etotal =-12473.630 grad(E)=36.075 E(BOND)=3353.184 E(ANGL)=2656.483 | | E(DIHE)=1809.456 E(IMPR)=197.586 E(VDW )=572.588 E(ELEC)=-21150.640 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=70.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.700 E(kin)=8824.642 temperature=501.611 | | Etotal =-12421.341 grad(E)=35.813 E(BOND)=3355.930 E(ANGL)=2578.574 | | E(DIHE)=1809.104 E(IMPR)=182.737 E(VDW )=586.742 E(ELEC)=-21020.533 | | E(HARM)=0.000 E(CDIH)=21.425 E(NCS )=0.000 E(NOE )=64.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.961 E(kin)=58.362 temperature=3.317 | | Etotal =83.925 grad(E)=0.366 E(BOND)=44.663 E(ANGL)=53.509 | | E(DIHE)=11.790 E(IMPR)=8.228 E(VDW )=28.170 E(ELEC)=58.796 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3777.928 E(kin)=8783.523 temperature=499.274 | | Etotal =-12561.452 grad(E)=35.785 E(BOND)=3367.767 E(ANGL)=2602.813 | | E(DIHE)=1840.591 E(IMPR)=186.030 E(VDW )=679.743 E(ELEC)=-21319.823 | | E(HARM)=0.000 E(CDIH)=21.505 E(NCS )=0.000 E(NOE )=59.922 | | 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 1250 steps ----------------------- | E(kin)+E(total)=510.205 E(kin)=72.142 temperature=4.101 | | Etotal =481.931 grad(E)=0.481 E(BOND)=77.351 E(ANGL)=83.913 | | E(DIHE)=28.083 E(IMPR)=13.459 E(VDW )=247.199 E(ELEC)=615.869 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=7.917 | | 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 745021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3712.492 E(kin)=8768.288 temperature=498.408 | | Etotal =-12480.779 grad(E)=36.089 E(BOND)=3346.866 E(ANGL)=2597.113 | | E(DIHE)=1823.985 E(IMPR)=172.008 E(VDW )=706.760 E(ELEC)=-21205.511 | | E(HARM)=0.000 E(CDIH)=27.978 E(NCS )=0.000 E(NOE )=50.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.313 E(kin)=8800.786 temperature=500.255 | | Etotal =-12553.099 grad(E)=35.607 E(BOND)=3330.215 E(ANGL)=2576.548 | | E(DIHE)=1818.546 E(IMPR)=182.836 E(VDW )=642.301 E(ELEC)=-21178.353 | | E(HARM)=0.000 E(CDIH)=19.312 E(NCS )=0.000 E(NOE )=55.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.756 E(kin)=76.739 temperature=4.362 | | Etotal =79.776 grad(E)=0.487 E(BOND)=56.229 E(ANGL)=46.749 | | E(DIHE)=6.028 E(IMPR)=9.016 E(VDW )=30.186 E(ELEC)=51.717 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=10.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3776.943 E(kin)=8784.187 temperature=499.311 | | Etotal =-12561.131 grad(E)=35.778 E(BOND)=3366.322 E(ANGL)=2601.802 | | E(DIHE)=1839.743 E(IMPR)=185.908 E(VDW )=678.303 E(ELEC)=-21314.382 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=59.751 | | 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 1300 steps ----------------------- | E(kin)+E(total)=500.356 E(kin)=72.400 temperature=4.115 | | Etotal =472.834 grad(E)=0.482 E(BOND)=76.986 E(ANGL)=82.947 | | E(DIHE)=27.887 E(IMPR)=13.330 E(VDW )=242.578 E(ELEC)=604.607 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=8.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3614.794 E(kin)=8734.225 temperature=496.471 | | Etotal =-12349.020 grad(E)=35.803 E(BOND)=3373.225 E(ANGL)=2653.273 | | E(DIHE)=1844.615 E(IMPR)=200.591 E(VDW )=650.253 E(ELEC)=-21157.185 | | E(HARM)=0.000 E(CDIH)=23.136 E(NCS )=0.000 E(NOE )=63.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3717.527 E(kin)=8781.766 temperature=499.174 | | Etotal =-12499.293 grad(E)=35.662 E(BOND)=3331.546 E(ANGL)=2583.134 | | E(DIHE)=1834.737 E(IMPR)=185.115 E(VDW )=652.332 E(ELEC)=-21161.727 | | E(HARM)=0.000 E(CDIH)=18.420 E(NCS )=0.000 E(NOE )=57.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.490 E(kin)=71.038 temperature=4.038 | | Etotal =84.753 grad(E)=0.419 E(BOND)=60.472 E(ANGL)=66.009 | | E(DIHE)=5.315 E(IMPR)=10.754 E(VDW )=44.993 E(ELEC)=47.804 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=6.761 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3774.743 E(kin)=8784.098 temperature=499.306 | | Etotal =-12558.840 grad(E)=35.774 E(BOND)=3365.034 E(ANGL)=2601.111 | | E(DIHE)=1839.558 E(IMPR)=185.878 E(VDW )=677.341 E(ELEC)=-21308.728 | | E(HARM)=0.000 E(CDIH)=21.310 E(NCS )=0.000 E(NOE )=59.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=491.163 E(kin)=72.351 temperature=4.113 | | Etotal =464.429 grad(E)=0.481 E(BOND)=76.720 E(ANGL)=82.457 | | E(DIHE)=27.401 E(IMPR)=13.244 E(VDW )=238.251 E(ELEC)=594.076 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=8.042 | | 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 745696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3615.446 E(kin)=8862.336 temperature=503.754 | | Etotal =-12477.782 grad(E)=35.122 E(BOND)=3354.799 E(ANGL)=2473.242 | | E(DIHE)=1848.440 E(IMPR)=200.691 E(VDW )=548.594 E(ELEC)=-21001.700 | | E(HARM)=0.000 E(CDIH)=21.343 E(NCS )=0.000 E(NOE )=76.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3624.223 E(kin)=8798.796 temperature=500.142 | | Etotal =-12423.020 grad(E)=35.700 E(BOND)=3323.663 E(ANGL)=2576.363 | | E(DIHE)=1846.579 E(IMPR)=192.687 E(VDW )=582.003 E(ELEC)=-21024.823 | | E(HARM)=0.000 E(CDIH)=21.194 E(NCS )=0.000 E(NOE )=59.314 | | 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)=15.805 E(kin)=61.509 temperature=3.496 | | Etotal =63.758 grad(E)=0.409 E(BOND)=58.219 E(ANGL)=59.955 | | E(DIHE)=7.439 E(IMPR)=5.889 E(VDW )=25.646 E(ELEC)=46.722 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3769.367 E(kin)=8784.623 temperature=499.336 | | Etotal =-12553.990 grad(E)=35.771 E(BOND)=3363.557 E(ANGL)=2600.227 | | E(DIHE)=1839.809 E(IMPR)=186.121 E(VDW )=673.936 E(ELEC)=-21298.588 | | E(HARM)=0.000 E(CDIH)=21.306 E(NCS )=0.000 E(NOE )=59.643 | | 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 1400 steps ----------------------- | E(kin)+E(total)=483.130 E(kin)=72.044 temperature=4.095 | | Etotal =456.915 grad(E)=0.478 E(BOND)=76.523 E(ANGL)=81.889 | | E(DIHE)=26.976 E(IMPR)=13.114 E(VDW )=234.676 E(ELEC)=585.812 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3544.837 E(kin)=8826.721 temperature=501.729 | | Etotal =-12371.557 grad(E)=35.580 E(BOND)=3390.914 E(ANGL)=2491.529 | | E(DIHE)=1841.168 E(IMPR)=190.984 E(VDW )=676.872 E(ELEC)=-21034.817 | | E(HARM)=0.000 E(CDIH)=23.949 E(NCS )=0.000 E(NOE )=47.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3505.868 E(kin)=8787.674 temperature=499.510 | | Etotal =-12293.542 grad(E)=35.779 E(BOND)=3325.052 E(ANGL)=2580.232 | | E(DIHE)=1829.614 E(IMPR)=198.923 E(VDW )=539.105 E(ELEC)=-20844.312 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=57.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.518 E(kin)=68.355 temperature=3.885 | | Etotal =69.650 grad(E)=0.350 E(BOND)=60.640 E(ANGL)=51.417 | | E(DIHE)=9.258 E(IMPR)=5.758 E(VDW )=52.104 E(ELEC)=96.306 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=8.172 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3760.281 E(kin)=8784.728 temperature=499.342 | | Etotal =-12545.009 grad(E)=35.771 E(BOND)=3362.229 E(ANGL)=2599.538 | | E(DIHE)=1839.457 E(IMPR)=186.563 E(VDW )=669.287 E(ELEC)=-21282.923 | | E(HARM)=0.000 E(CDIH)=21.281 E(NCS )=0.000 E(NOE )=59.560 | | 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 1450 steps ----------------------- | E(kin)+E(total)=477.227 E(kin)=71.922 temperature=4.088 | | Etotal =451.661 grad(E)=0.475 E(BOND)=76.354 E(ANGL)=81.111 | | E(DIHE)=26.627 E(IMPR)=13.139 E(VDW )=232.105 E(ELEC)=581.836 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3548.332 E(kin)=8870.489 temperature=504.217 | | Etotal =-12418.821 grad(E)=35.553 E(BOND)=3379.630 E(ANGL)=2483.845 | | E(DIHE)=1840.472 E(IMPR)=195.176 E(VDW )=521.762 E(ELEC)=-20918.423 | | E(HARM)=0.000 E(CDIH)=18.548 E(NCS )=0.000 E(NOE )=60.168 | | 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)=-3539.640 E(kin)=8797.898 temperature=500.091 | | Etotal =-12337.538 grad(E)=35.763 E(BOND)=3335.657 E(ANGL)=2589.724 | | E(DIHE)=1831.805 E(IMPR)=195.066 E(VDW )=608.694 E(ELEC)=-20978.931 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=59.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.919 E(kin)=39.773 temperature=2.261 | | Etotal =41.691 grad(E)=0.170 E(BOND)=54.303 E(ANGL)=43.248 | | E(DIHE)=9.866 E(IMPR)=3.131 E(VDW )=41.582 E(ELEC)=53.327 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=7.905 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3752.926 E(kin)=8785.167 temperature=499.367 | | Etotal =-12538.093 grad(E)=35.771 E(BOND)=3361.343 E(ANGL)=2599.211 | | E(DIHE)=1839.202 E(IMPR)=186.846 E(VDW )=667.267 E(ELEC)=-21272.790 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=59.542 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=470.887 E(kin)=71.124 temperature=4.043 | | Etotal =445.694 grad(E)=0.468 E(BOND)=75.873 E(ANGL)=80.157 | | E(DIHE)=26.278 E(IMPR)=13.021 E(VDW )=228.589 E(ELEC)=574.735 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3560.422 E(kin)=8804.223 temperature=500.450 | | Etotal =-12364.645 grad(E)=35.681 E(BOND)=3356.683 E(ANGL)=2536.354 | | E(DIHE)=1814.086 E(IMPR)=191.958 E(VDW )=624.717 E(ELEC)=-20953.567 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=52.619 | | 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)=-3566.768 E(kin)=8797.256 temperature=500.054 | | Etotal =-12364.024 grad(E)=35.712 E(BOND)=3307.286 E(ANGL)=2586.219 | | E(DIHE)=1829.889 E(IMPR)=192.079 E(VDW )=585.432 E(ELEC)=-20941.726 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=57.158 | | 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)=29.371 E(kin)=44.391 temperature=2.523 | | Etotal =49.088 grad(E)=0.153 E(BOND)=70.938 E(ANGL)=51.141 | | E(DIHE)=8.788 E(IMPR)=3.707 E(VDW )=46.227 E(ELEC)=50.794 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=7.030 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3746.921 E(kin)=8785.557 temperature=499.389 | | Etotal =-12532.478 grad(E)=35.769 E(BOND)=3359.600 E(ANGL)=2598.791 | | E(DIHE)=1838.902 E(IMPR)=187.015 E(VDW )=664.627 E(ELEC)=-21262.111 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=59.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=464.426 E(kin)=70.453 temperature=4.005 | | Etotal =439.612 grad(E)=0.461 E(BOND)=76.319 E(ANGL)=79.420 | | E(DIHE)=25.951 E(IMPR)=12.860 E(VDW )=225.489 E(ELEC)=568.480 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=8.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3626.949 E(kin)=8706.780 temperature=494.911 | | Etotal =-12333.729 grad(E)=35.881 E(BOND)=3392.805 E(ANGL)=2525.509 | | E(DIHE)=1844.893 E(IMPR)=197.582 E(VDW )=601.475 E(ELEC)=-20979.977 | | E(HARM)=0.000 E(CDIH)=26.093 E(NCS )=0.000 E(NOE )=57.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.098 E(kin)=8802.640 temperature=500.360 | | Etotal =-12350.738 grad(E)=35.710 E(BOND)=3297.330 E(ANGL)=2577.846 | | E(DIHE)=1825.085 E(IMPR)=196.118 E(VDW )=558.741 E(ELEC)=-20882.469 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=55.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.136 E(kin)=50.846 temperature=2.890 | | Etotal =57.032 grad(E)=0.144 E(BOND)=65.204 E(ANGL)=45.588 | | E(DIHE)=8.196 E(IMPR)=3.698 E(VDW )=25.519 E(ELEC)=53.603 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=2.490 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3740.708 E(kin)=8786.091 temperature=499.420 | | Etotal =-12526.798 grad(E)=35.767 E(BOND)=3357.654 E(ANGL)=2598.137 | | E(DIHE)=1838.470 E(IMPR)=187.300 E(VDW )=661.318 E(ELEC)=-21250.247 | | E(HARM)=0.000 E(CDIH)=21.215 E(NCS )=0.000 E(NOE )=59.355 | | 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 1600 steps ----------------------- | E(kin)+E(total)=458.443 E(kin)=69.987 temperature=3.978 | | Etotal =433.960 grad(E)=0.454 E(BOND)=76.764 E(ANGL)=78.668 | | E(DIHE)=25.696 E(IMPR)=12.773 E(VDW )=222.747 E(ELEC)=563.493 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3633.019 E(kin)=8784.133 temperature=499.308 | | Etotal =-12417.152 grad(E)=35.340 E(BOND)=3267.000 E(ANGL)=2583.271 | | E(DIHE)=1835.639 E(IMPR)=219.876 E(VDW )=615.240 E(ELEC)=-21014.462 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=64.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3648.387 E(kin)=8797.600 temperature=500.074 | | Etotal =-12445.987 grad(E)=35.550 E(BOND)=3279.992 E(ANGL)=2559.224 | | E(DIHE)=1831.677 E(IMPR)=206.090 E(VDW )=640.330 E(ELEC)=-21045.830 | | E(HARM)=0.000 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=60.172 | | 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)=30.262 E(kin)=41.342 temperature=2.350 | | Etotal =46.914 grad(E)=0.135 E(BOND)=56.449 E(ANGL)=39.599 | | E(DIHE)=7.453 E(IMPR)=8.442 E(VDW )=19.271 E(ELEC)=61.871 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3737.910 E(kin)=8786.439 temperature=499.439 | | Etotal =-12524.350 grad(E)=35.761 E(BOND)=3355.300 E(ANGL)=2596.958 | | E(DIHE)=1838.264 E(IMPR)=187.869 E(VDW )=660.682 E(ELEC)=-21244.053 | | E(HARM)=0.000 E(CDIH)=21.250 E(NCS )=0.000 E(NOE )=59.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=451.751 E(kin)=69.321 temperature=3.940 | | Etotal =427.636 grad(E)=0.450 E(BOND)=77.382 E(ANGL)=78.059 | | E(DIHE)=25.363 E(IMPR)=13.066 E(VDW )=219.401 E(ELEC)=556.099 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3616.246 E(kin)=8852.800 temperature=503.211 | | Etotal =-12469.045 grad(E)=35.417 E(BOND)=3232.061 E(ANGL)=2577.444 | | E(DIHE)=1818.334 E(IMPR)=196.328 E(VDW )=558.426 E(ELEC)=-20932.704 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=60.627 | | 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)=-3589.938 E(kin)=8796.243 temperature=499.997 | | Etotal =-12386.181 grad(E)=35.595 E(BOND)=3286.095 E(ANGL)=2572.571 | | E(DIHE)=1818.267 E(IMPR)=199.504 E(VDW )=613.897 E(ELEC)=-20949.980 | | E(HARM)=0.000 E(CDIH)=18.653 E(NCS )=0.000 E(NOE )=54.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.749 E(kin)=47.550 temperature=2.703 | | Etotal =50.513 grad(E)=0.175 E(BOND)=53.196 E(ANGL)=43.205 | | E(DIHE)=9.144 E(IMPR)=5.493 E(VDW )=29.258 E(ELEC)=37.661 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=4.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3733.558 E(kin)=8786.728 temperature=499.456 | | Etotal =-12520.286 grad(E)=35.756 E(BOND)=3353.265 E(ANGL)=2596.240 | | E(DIHE)=1837.676 E(IMPR)=188.211 E(VDW )=659.306 E(ELEC)=-21235.403 | | E(HARM)=0.000 E(CDIH)=21.174 E(NCS )=0.000 E(NOE )=59.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=445.783 E(kin)=68.799 temperature=3.911 | | Etotal =422.036 grad(E)=0.445 E(BOND)=77.665 E(ANGL)=77.368 | | E(DIHE)=25.264 E(IMPR)=13.056 E(VDW )=216.353 E(ELEC)=550.146 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3525.816 E(kin)=8772.028 temperature=498.620 | | Etotal =-12297.843 grad(E)=35.824 E(BOND)=3212.900 E(ANGL)=2637.758 | | E(DIHE)=1836.241 E(IMPR)=192.800 E(VDW )=551.918 E(ELEC)=-20811.961 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=60.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3588.965 E(kin)=8783.744 temperature=499.286 | | Etotal =-12372.709 grad(E)=35.540 E(BOND)=3274.283 E(ANGL)=2548.550 | | E(DIHE)=1818.695 E(IMPR)=204.095 E(VDW )=520.601 E(ELEC)=-20814.880 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=58.147 | | 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)=44.594 E(kin)=40.103 temperature=2.280 | | Etotal =62.555 grad(E)=0.236 E(BOND)=48.987 E(ANGL)=41.991 | | E(DIHE)=9.382 E(IMPR)=3.928 E(VDW )=22.501 E(ELEC)=51.557 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=9.689 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3729.427 E(kin)=8786.643 temperature=499.451 | | Etotal =-12516.069 grad(E)=35.750 E(BOND)=3351.008 E(ANGL)=2594.878 | | E(DIHE)=1837.133 E(IMPR)=188.665 E(VDW )=655.343 E(ELEC)=-21223.388 | | E(HARM)=0.000 E(CDIH)=21.077 E(NCS )=0.000 E(NOE )=59.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=440.093 E(kin)=68.149 temperature=3.874 | | Etotal =416.823 grad(E)=0.442 E(BOND)=78.110 E(ANGL)=76.995 | | E(DIHE)=25.150 E(IMPR)=13.154 E(VDW )=214.522 E(ELEC)=546.807 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=7.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3524.929 E(kin)=8870.035 temperature=504.191 | | Etotal =-12394.964 grad(E)=35.414 E(BOND)=3179.974 E(ANGL)=2544.421 | | E(DIHE)=1845.834 E(IMPR)=187.883 E(VDW )=564.667 E(ELEC)=-20799.161 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=59.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3544.657 E(kin)=8798.859 temperature=500.145 | | Etotal =-12343.516 grad(E)=35.589 E(BOND)=3277.121 E(ANGL)=2538.159 | | E(DIHE)=1852.647 E(IMPR)=193.069 E(VDW )=501.565 E(ELEC)=-20790.824 | | E(HARM)=0.000 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=62.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.264 E(kin)=43.345 temperature=2.464 | | Etotal =43.581 grad(E)=0.193 E(BOND)=58.680 E(ANGL)=45.228 | | E(DIHE)=9.146 E(IMPR)=8.867 E(VDW )=33.829 E(ELEC)=47.350 | | E(HARM)=0.000 E(CDIH)=5.594 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 1800 steps ----------------------------- | E(kin)+E(total)=-3724.294 E(kin)=8786.982 temperature=499.470 | | Etotal =-12511.276 grad(E)=35.745 E(BOND)=3348.956 E(ANGL)=2593.302 | | E(DIHE)=1837.564 E(IMPR)=188.787 E(VDW )=651.072 E(ELEC)=-21211.373 | | E(HARM)=0.000 E(CDIH)=21.104 E(NCS )=0.000 E(NOE )=59.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=435.010 E(kin)=67.613 temperature=3.843 | | Etotal =412.034 grad(E)=0.438 E(BOND)=78.580 E(ANGL)=76.859 | | E(DIHE)=24.976 E(IMPR)=13.074 E(VDW )=213.101 E(ELEC)=543.882 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3591.574 E(kin)=8783.993 temperature=499.300 | | Etotal =-12375.567 grad(E)=35.504 E(BOND)=3184.213 E(ANGL)=2531.449 | | E(DIHE)=1823.056 E(IMPR)=175.613 E(VDW )=580.865 E(ELEC)=-20774.463 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=83.358 | | 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)=-3548.990 E(kin)=8802.189 temperature=500.335 | | Etotal =-12351.179 grad(E)=35.519 E(BOND)=3259.351 E(ANGL)=2562.412 | | E(DIHE)=1826.194 E(IMPR)=188.700 E(VDW )=560.629 E(ELEC)=-20826.098 | | E(HARM)=0.000 E(CDIH)=19.173 E(NCS )=0.000 E(NOE )=58.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.854 E(kin)=37.278 temperature=2.119 | | Etotal =43.301 grad(E)=0.134 E(BOND)=43.436 E(ANGL)=29.101 | | E(DIHE)=13.441 E(IMPR)=8.106 E(VDW )=30.204 E(ELEC)=42.575 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=11.053 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3719.556 E(kin)=8787.393 temperature=499.494 | | Etotal =-12506.949 grad(E)=35.739 E(BOND)=3346.534 E(ANGL)=2592.468 | | E(DIHE)=1837.257 E(IMPR)=188.785 E(VDW )=648.627 E(ELEC)=-21200.960 | | E(HARM)=0.000 E(CDIH)=21.052 E(NCS )=0.000 E(NOE )=59.288 | | 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 1850 steps ----------------------- | E(kin)+E(total)=430.051 E(kin)=67.019 temperature=3.810 | | Etotal =407.319 grad(E)=0.434 E(BOND)=79.183 E(ANGL)=76.129 | | E(DIHE)=24.803 E(IMPR)=12.965 E(VDW )=210.771 E(ELEC)=540.153 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=7.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3439.325 E(kin)=8765.848 temperature=498.269 | | Etotal =-12205.174 grad(E)=35.861 E(BOND)=3292.155 E(ANGL)=2551.954 | | E(DIHE)=1817.440 E(IMPR)=187.610 E(VDW )=507.886 E(ELEC)=-20655.186 | | E(HARM)=0.000 E(CDIH)=22.264 E(NCS )=0.000 E(NOE )=70.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3481.437 E(kin)=8778.758 temperature=499.003 | | Etotal =-12260.195 grad(E)=35.585 E(BOND)=3269.030 E(ANGL)=2543.841 | | E(DIHE)=1820.036 E(IMPR)=184.086 E(VDW )=548.647 E(ELEC)=-20710.460 | | E(HARM)=0.000 E(CDIH)=19.474 E(NCS )=0.000 E(NOE )=65.150 | | 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)=49.441 E(kin)=42.876 temperature=2.437 | | Etotal =52.476 grad(E)=0.166 E(BOND)=63.191 E(ANGL)=46.244 | | E(DIHE)=11.263 E(IMPR)=5.894 E(VDW )=39.738 E(ELEC)=63.951 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=10.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3713.290 E(kin)=8787.166 temperature=499.481 | | Etotal =-12500.456 grad(E)=35.735 E(BOND)=3344.494 E(ANGL)=2591.188 | | E(DIHE)=1836.804 E(IMPR)=188.661 E(VDW )=645.996 E(ELEC)=-21188.052 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=59.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=426.138 E(kin)=66.510 temperature=3.781 | | Etotal =403.949 grad(E)=0.430 E(BOND)=79.775 E(ANGL)=75.895 | | E(DIHE)=24.697 E(IMPR)=12.851 E(VDW )=208.693 E(ELEC)=538.850 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3438.810 E(kin)=8805.268 temperature=500.510 | | Etotal =-12244.078 grad(E)=35.549 E(BOND)=3216.372 E(ANGL)=2546.490 | | E(DIHE)=1829.500 E(IMPR)=193.318 E(VDW )=511.224 E(ELEC)=-20626.948 | | E(HARM)=0.000 E(CDIH)=20.697 E(NCS )=0.000 E(NOE )=65.269 | | 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)=-3467.474 E(kin)=8795.550 temperature=499.957 | | Etotal =-12263.024 grad(E)=35.563 E(BOND)=3261.293 E(ANGL)=2557.137 | | E(DIHE)=1830.349 E(IMPR)=182.317 E(VDW )=474.133 E(ELEC)=-20654.316 | | E(HARM)=0.000 E(CDIH)=21.521 E(NCS )=0.000 E(NOE )=64.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.992 E(kin)=60.645 temperature=3.447 | | Etotal =62.848 grad(E)=0.205 E(BOND)=73.804 E(ANGL)=38.597 | | E(DIHE)=7.995 E(IMPR)=6.234 E(VDW )=29.189 E(ELEC)=40.050 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=7.635 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3706.987 E(kin)=8787.381 temperature=499.493 | | Etotal =-12494.368 grad(E)=35.730 E(BOND)=3342.361 E(ANGL)=2590.315 | | E(DIHE)=1836.638 E(IMPR)=188.499 E(VDW )=641.589 E(ELEC)=-21174.367 | | E(HARM)=0.000 E(CDIH)=21.024 E(NCS )=0.000 E(NOE )=59.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=422.456 E(kin)=66.380 temperature=3.773 | | Etotal =400.626 grad(E)=0.426 E(BOND)=80.706 E(ANGL)=75.362 | | E(DIHE)=24.433 E(IMPR)=12.764 E(VDW )=207.836 E(ELEC)=538.584 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3586.284 E(kin)=8847.628 temperature=502.918 | | Etotal =-12433.913 grad(E)=35.398 E(BOND)=3193.398 E(ANGL)=2566.110 | | E(DIHE)=1810.392 E(IMPR)=197.170 E(VDW )=579.614 E(ELEC)=-20864.383 | | E(HARM)=0.000 E(CDIH)=27.159 E(NCS )=0.000 E(NOE )=56.627 | | 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)=-3537.648 E(kin)=8816.024 temperature=501.121 | | Etotal =-12353.671 grad(E)=35.530 E(BOND)=3249.224 E(ANGL)=2554.900 | | E(DIHE)=1820.182 E(IMPR)=194.339 E(VDW )=513.251 E(ELEC)=-20764.512 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=60.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.727 E(kin)=50.780 temperature=2.886 | | Etotal =60.766 grad(E)=0.163 E(BOND)=62.858 E(ANGL)=42.229 | | E(DIHE)=5.488 E(IMPR)=7.189 E(VDW )=27.294 E(ELEC)=56.086 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=6.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3702.754 E(kin)=8788.097 temperature=499.534 | | Etotal =-12490.850 grad(E)=35.725 E(BOND)=3340.033 E(ANGL)=2589.429 | | E(DIHE)=1836.227 E(IMPR)=188.645 E(VDW )=638.381 E(ELEC)=-21164.120 | | E(HARM)=0.000 E(CDIH)=20.967 E(NCS )=0.000 E(NOE )=59.588 | | 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 2000 steps ----------------------- | E(kin)+E(total)=418.056 E(kin)=66.186 temperature=3.762 | | Etotal =396.312 grad(E)=0.423 E(BOND)=81.614 E(ANGL)=74.917 | | E(DIHE)=24.278 E(IMPR)=12.687 E(VDW )=206.243 E(ELEC)=535.718 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5902 SELRPN: 0 atoms have been selected out of 5902 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.04847 0.01174 0.03321 ang. mom. [amu A/ps] : -67629.58831 -35580.80662 -83650.22352 kin. ener. [Kcal/mol] : 1.26580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/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 14990 exclusions, 5050 interactions(1-4) and 9940 GB exclusions NBONDS: found 736457 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)=-909.114 E(kin)=8831.215 temperature=501.985 | | Etotal =-9740.329 grad(E)=44.709 E(BOND)=4536.209 E(ANGL)=2631.088 | | E(DIHE)=3017.320 E(IMPR)=276.037 E(VDW )=579.614 E(ELEC)=-20864.383 | | E(HARM)=0.000 E(CDIH)=27.159 E(NCS )=0.000 E(NOE )=56.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2256.629 E(kin)=8857.039 temperature=503.452 | | Etotal =-11113.669 grad(E)=38.953 E(BOND)=3328.075 E(ANGL)=2487.393 | | E(DIHE)=2905.787 E(IMPR)=237.120 E(VDW )=640.310 E(ELEC)=-20800.802 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=69.737 | | 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)=-1963.848 E(kin)=8950.401 temperature=508.759 | | Etotal =-10914.249 grad(E)=39.601 E(BOND)=3409.019 E(ANGL)=2537.310 | | E(DIHE)=2924.031 E(IMPR)=261.732 E(VDW )=599.704 E(ELEC)=-20736.056 | | E(HARM)=0.000 E(CDIH)=22.255 E(NCS )=0.000 E(NOE )=67.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=311.115 E(kin)=247.047 temperature=14.043 | | Etotal =201.943 grad(E)=1.018 E(BOND)=154.856 E(ANGL)=78.208 | | E(DIHE)=29.480 E(IMPR)=17.310 E(VDW )=56.288 E(ELEC)=74.901 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=3.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2190.176 E(kin)=8793.054 temperature=499.815 | | Etotal =-10983.230 grad(E)=39.286 E(BOND)=3416.747 E(ANGL)=2407.033 | | E(DIHE)=2910.990 E(IMPR)=244.912 E(VDW )=629.435 E(ELEC)=-20681.511 | | E(HARM)=0.000 E(CDIH)=18.450 E(NCS )=0.000 E(NOE )=70.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.630 E(kin)=8788.611 temperature=499.563 | | Etotal =-11011.241 grad(E)=39.269 E(BOND)=3355.370 E(ANGL)=2512.744 | | E(DIHE)=2920.775 E(IMPR)=236.638 E(VDW )=598.130 E(ELEC)=-20727.310 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=72.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.617 E(kin)=78.435 temperature=4.458 | | Etotal =82.319 grad(E)=0.225 E(BOND)=74.509 E(ANGL)=42.232 | | E(DIHE)=17.890 E(IMPR)=8.549 E(VDW )=23.760 E(ELEC)=59.665 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2093.239 E(kin)=8869.506 temperature=504.161 | | Etotal =-10962.745 grad(E)=39.435 E(BOND)=3382.195 E(ANGL)=2525.027 | | E(DIHE)=2922.403 E(IMPR)=249.185 E(VDW )=598.917 E(ELEC)=-20731.683 | | E(HARM)=0.000 E(CDIH)=20.950 E(NCS )=0.000 E(NOE )=70.261 | | 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 100 steps ----------------------- | E(kin)+E(total)=256.913 E(kin)=200.340 temperature=11.388 | | Etotal =161.650 grad(E)=0.756 E(BOND)=124.441 E(ANGL)=64.038 | | E(DIHE)=24.438 E(IMPR)=18.542 E(VDW )=43.209 E(ELEC)=67.854 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2279.634 E(kin)=8945.454 temperature=508.478 | | Etotal =-11225.087 grad(E)=38.339 E(BOND)=3227.406 E(ANGL)=2443.264 | | E(DIHE)=2874.718 E(IMPR)=240.226 E(VDW )=637.035 E(ELEC)=-20734.671 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=65.319 | | 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)=-2225.892 E(kin)=8809.021 temperature=500.723 | | Etotal =-11034.912 grad(E)=39.184 E(BOND)=3338.262 E(ANGL)=2487.992 | | E(DIHE)=2887.073 E(IMPR)=226.508 E(VDW )=648.404 E(ELEC)=-20719.882 | | E(HARM)=0.000 E(CDIH)=28.076 E(NCS )=0.000 E(NOE )=68.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.791 E(kin)=84.646 temperature=4.811 | | Etotal =85.597 grad(E)=0.363 E(BOND)=77.714 E(ANGL)=40.755 | | E(DIHE)=11.817 E(IMPR)=7.482 E(VDW )=26.762 E(ELEC)=50.436 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=3.394 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2137.456 E(kin)=8849.344 temperature=503.015 | | Etotal =-10986.801 grad(E)=39.351 E(BOND)=3367.550 E(ANGL)=2512.682 | | E(DIHE)=2910.626 E(IMPR)=241.626 E(VDW )=615.413 E(ELEC)=-20727.749 | | E(HARM)=0.000 E(CDIH)=23.325 E(NCS )=0.000 E(NOE )=69.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.252 E(kin)=173.086 temperature=9.839 | | Etotal =144.983 grad(E)=0.662 E(BOND)=112.986 E(ANGL)=59.937 | | E(DIHE)=26.871 E(IMPR)=19.030 E(VDW )=45.030 E(ELEC)=62.836 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2243.253 E(kin)=8823.630 temperature=501.553 | | Etotal =-11066.883 grad(E)=38.882 E(BOND)=3273.950 E(ANGL)=2425.607 | | E(DIHE)=2897.778 E(IMPR)=221.853 E(VDW )=553.434 E(ELEC)=-20518.957 | | E(HARM)=0.000 E(CDIH)=22.573 E(NCS )=0.000 E(NOE )=56.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2237.625 E(kin)=8791.533 temperature=499.729 | | Etotal =-11029.158 grad(E)=39.091 E(BOND)=3322.059 E(ANGL)=2535.670 | | E(DIHE)=2896.844 E(IMPR)=229.882 E(VDW )=593.360 E(ELEC)=-20693.006 | | E(HARM)=0.000 E(CDIH)=22.287 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.387 E(kin)=69.897 temperature=3.973 | | Etotal =70.237 grad(E)=0.314 E(BOND)=50.579 E(ANGL)=46.637 | | E(DIHE)=15.017 E(IMPR)=9.141 E(VDW )=26.139 E(ELEC)=65.223 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=7.525 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2162.499 E(kin)=8834.892 temperature=502.194 | | Etotal =-10997.390 grad(E)=39.286 E(BOND)=3356.178 E(ANGL)=2518.429 | | E(DIHE)=2907.181 E(IMPR)=238.690 E(VDW )=609.900 E(ELEC)=-20719.063 | | E(HARM)=0.000 E(CDIH)=23.066 E(NCS )=0.000 E(NOE )=68.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.286 E(kin)=155.939 temperature=8.864 | | Etotal =131.661 grad(E)=0.605 E(BOND)=102.965 E(ANGL)=57.768 | | E(DIHE)=25.170 E(IMPR)=17.842 E(VDW )=42.223 E(ELEC)=65.200 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=6.229 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.00506 0.04801 -0.01577 ang. mom. [amu A/ps] : 61042.75818 77268.57369 53925.53870 kin. ener. [Kcal/mol] : 0.90976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2683.600 E(kin)=8297.076 temperature=471.623 | | Etotal =-10980.675 grad(E)=38.229 E(BOND)=3205.887 E(ANGL)=2491.138 | | E(DIHE)=2897.778 E(IMPR)=310.594 E(VDW )=553.434 E(ELEC)=-20518.957 | | E(HARM)=0.000 E(CDIH)=22.573 E(NCS )=0.000 E(NOE )=56.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3067.532 E(kin)=8359.327 temperature=475.161 | | Etotal =-11426.859 grad(E)=36.328 E(BOND)=2945.832 E(ANGL)=2363.520 | | E(DIHE)=2871.044 E(IMPR)=250.108 E(VDW )=570.225 E(ELEC)=-20515.527 | | E(HARM)=0.000 E(CDIH)=24.598 E(NCS )=0.000 E(NOE )=63.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.382 E(kin)=8401.598 temperature=477.564 | | Etotal =-11426.980 grad(E)=36.204 E(BOND)=2973.553 E(ANGL)=2333.272 | | E(DIHE)=2887.513 E(IMPR)=275.872 E(VDW )=577.093 E(ELEC)=-20550.917 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=60.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.872 E(kin)=103.168 temperature=5.864 | | Etotal =71.332 grad(E)=0.489 E(BOND)=72.934 E(ANGL)=46.184 | | E(DIHE)=14.934 E(IMPR)=12.220 E(VDW )=32.974 E(ELEC)=71.964 | | E(HARM)=0.000 E(CDIH)=4.759 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 735250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2982.343 E(kin)=8342.935 temperature=474.230 | | Etotal =-11325.278 grad(E)=36.462 E(BOND)=2976.771 E(ANGL)=2346.723 | | E(DIHE)=2896.971 E(IMPR)=255.818 E(VDW )=577.695 E(ELEC)=-20444.654 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=55.034 | | 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)=-3067.706 E(kin)=8345.306 temperature=474.365 | | Etotal =-11413.012 grad(E)=36.179 E(BOND)=2969.921 E(ANGL)=2286.138 | | E(DIHE)=2889.753 E(IMPR)=270.997 E(VDW )=523.787 E(ELEC)=-20440.683 | | E(HARM)=0.000 E(CDIH)=20.623 E(NCS )=0.000 E(NOE )=66.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.887 E(kin)=46.569 temperature=2.647 | | Etotal =64.115 grad(E)=0.212 E(BOND)=41.531 E(ANGL)=36.750 | | E(DIHE)=9.962 E(IMPR)=10.225 E(VDW )=32.261 E(ELEC)=73.541 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3046.544 E(kin)=8373.452 temperature=475.964 | | Etotal =-11419.996 grad(E)=36.191 E(BOND)=2971.737 E(ANGL)=2309.705 | | E(DIHE)=2888.633 E(IMPR)=273.434 E(VDW )=550.440 E(ELEC)=-20495.800 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=63.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=73.133 E(kin)=84.843 temperature=4.823 | | Etotal =68.178 grad(E)=0.377 E(BOND)=59.375 E(ANGL)=47.929 | | E(DIHE)=12.743 E(IMPR)=11.527 E(VDW )=42.123 E(ELEC)=91.277 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2919.499 E(kin)=8359.139 temperature=475.151 | | Etotal =-11278.638 grad(E)=36.324 E(BOND)=2936.668 E(ANGL)=2444.907 | | E(DIHE)=2885.241 E(IMPR)=268.270 E(VDW )=547.386 E(ELEC)=-20436.125 | | E(HARM)=0.000 E(CDIH)=19.208 E(NCS )=0.000 E(NOE )=55.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2977.689 E(kin)=8349.670 temperature=474.613 | | Etotal =-11327.358 grad(E)=36.205 E(BOND)=2960.968 E(ANGL)=2308.424 | | E(DIHE)=2891.076 E(IMPR)=259.110 E(VDW )=523.982 E(ELEC)=-20355.218 | | E(HARM)=0.000 E(CDIH)=19.773 E(NCS )=0.000 E(NOE )=64.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.840 E(kin)=54.893 temperature=3.120 | | Etotal =60.589 grad(E)=0.203 E(BOND)=58.072 E(ANGL)=40.206 | | E(DIHE)=14.142 E(IMPR)=8.131 E(VDW )=35.303 E(ELEC)=49.740 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=6.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3023.592 E(kin)=8365.525 temperature=475.514 | | Etotal =-11389.117 grad(E)=36.196 E(BOND)=2968.148 E(ANGL)=2309.278 | | E(DIHE)=2889.448 E(IMPR)=268.659 E(VDW )=541.621 E(ELEC)=-20448.939 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=63.792 | | 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 150 steps ----------------------- | E(kin)+E(total)=69.839 E(kin)=77.000 temperature=4.377 | | Etotal =78.928 grad(E)=0.330 E(BOND)=59.162 E(ANGL)=45.504 | | E(DIHE)=13.276 E(IMPR)=12.499 E(VDW )=41.880 E(ELEC)=103.783 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=7.459 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2924.165 E(kin)=8439.581 temperature=479.723 | | Etotal =-11363.746 grad(E)=36.213 E(BOND)=2933.219 E(ANGL)=2395.716 | | E(DIHE)=2885.222 E(IMPR)=281.570 E(VDW )=465.203 E(ELEC)=-20412.349 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=64.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.838 E(kin)=8359.953 temperature=475.197 | | Etotal =-11302.791 grad(E)=36.198 E(BOND)=2968.566 E(ANGL)=2316.042 | | E(DIHE)=2889.060 E(IMPR)=273.192 E(VDW )=558.294 E(ELEC)=-20394.067 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=68.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.658 E(kin)=62.406 temperature=3.547 | | Etotal =70.578 grad(E)=0.222 E(BOND)=49.642 E(ANGL)=44.588 | | E(DIHE)=6.116 E(IMPR)=15.182 E(VDW )=35.644 E(ELEC)=54.726 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=5.098 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3003.403 E(kin)=8364.132 temperature=475.435 | | Etotal =-11367.535 grad(E)=36.196 E(BOND)=2968.252 E(ANGL)=2310.969 | | E(DIHE)=2889.351 E(IMPR)=269.793 E(VDW )=545.789 E(ELEC)=-20435.221 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=65.056 | | 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 200 steps ----------------------- | E(kin)+E(total)=73.194 E(kin)=73.663 temperature=4.187 | | Etotal =85.526 grad(E)=0.306 E(BOND)=56.932 E(ANGL)=45.372 | | E(DIHE)=11.898 E(IMPR)=13.366 E(VDW )=41.051 E(ELEC)=96.909 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00028 -0.02635 -0.08696 ang. mom. [amu A/ps] : 210931.92592 105711.82626-154390.32678 kin. ener. [Kcal/mol] : 2.91171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3248.245 E(kin)=7994.588 temperature=454.429 | | Etotal =-11242.833 grad(E)=35.771 E(BOND)=2879.363 E(ANGL)=2457.856 | | E(DIHE)=2885.222 E(IMPR)=394.198 E(VDW )=465.203 E(ELEC)=-20412.349 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=64.787 | | 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 732578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3834.219 E(kin)=7852.071 temperature=446.328 | | Etotal =-11686.290 grad(E)=34.432 E(BOND)=2738.978 E(ANGL)=2251.202 | | E(DIHE)=2888.924 E(IMPR)=321.247 E(VDW )=519.908 E(ELEC)=-20491.334 | | E(HARM)=0.000 E(CDIH)=14.418 E(NCS )=0.000 E(NOE )=70.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3690.579 E(kin)=7983.712 temperature=453.811 | | Etotal =-11674.291 grad(E)=34.192 E(BOND)=2710.243 E(ANGL)=2212.205 | | E(DIHE)=2900.310 E(IMPR)=327.289 E(VDW )=479.534 E(ELEC)=-20389.829 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=69.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.353 E(kin)=97.224 temperature=5.526 | | Etotal =123.391 grad(E)=0.552 E(BOND)=52.113 E(ANGL)=57.294 | | E(DIHE)=9.022 E(IMPR)=26.576 E(VDW )=13.195 E(ELEC)=50.624 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=6.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3891.279 E(kin)=7938.458 temperature=451.238 | | Etotal =-11829.737 grad(E)=33.973 E(BOND)=2689.250 E(ANGL)=2229.884 | | E(DIHE)=2866.525 E(IMPR)=295.778 E(VDW )=499.490 E(ELEC)=-20485.742 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=53.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3900.296 E(kin)=7925.362 temperature=450.494 | | Etotal =-11825.658 grad(E)=34.045 E(BOND)=2686.048 E(ANGL)=2173.087 | | E(DIHE)=2876.608 E(IMPR)=302.159 E(VDW )=487.356 E(ELEC)=-20435.051 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=68.046 | | 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)=31.555 E(kin)=62.551 temperature=3.556 | | Etotal =63.615 grad(E)=0.383 E(BOND)=46.312 E(ANGL)=48.038 | | E(DIHE)=9.844 E(IMPR)=7.914 E(VDW )=30.577 E(ELEC)=54.727 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=4.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3795.438 E(kin)=7954.537 temperature=452.152 | | Etotal =-11749.974 grad(E)=34.119 E(BOND)=2698.145 E(ANGL)=2192.646 | | E(DIHE)=2888.459 E(IMPR)=314.724 E(VDW )=483.445 E(ELEC)=-20412.440 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=68.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.558 E(kin)=86.797 temperature=4.934 | | Etotal =123.952 grad(E)=0.481 E(BOND)=50.761 E(ANGL)=56.371 | | E(DIHE)=15.153 E(IMPR)=23.288 E(VDW )=23.871 E(ELEC)=57.360 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3978.708 E(kin)=7993.200 temperature=454.350 | | Etotal =-11971.908 grad(E)=33.409 E(BOND)=2665.495 E(ANGL)=2148.329 | | E(DIHE)=2856.665 E(IMPR)=304.826 E(VDW )=599.452 E(ELEC)=-20631.841 | | E(HARM)=0.000 E(CDIH)=22.018 E(NCS )=0.000 E(NOE )=63.148 | | 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)=-3904.836 E(kin)=7927.750 temperature=450.630 | | Etotal =-11832.586 grad(E)=34.052 E(BOND)=2701.658 E(ANGL)=2188.750 | | E(DIHE)=2864.774 E(IMPR)=291.890 E(VDW )=573.999 E(ELEC)=-20542.409 | | E(HARM)=0.000 E(CDIH)=21.258 E(NCS )=0.000 E(NOE )=67.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.163 E(kin)=61.918 temperature=3.520 | | Etotal =82.497 grad(E)=0.413 E(BOND)=49.082 E(ANGL)=49.648 | | E(DIHE)=5.155 E(IMPR)=8.603 E(VDW )=36.058 E(ELEC)=90.979 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=7.032 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3831.904 E(kin)=7945.608 temperature=451.645 | | Etotal =-11777.512 grad(E)=34.096 E(BOND)=2699.316 E(ANGL)=2191.347 | | E(DIHE)=2880.564 E(IMPR)=307.113 E(VDW )=513.630 E(ELEC)=-20455.763 | | E(HARM)=0.000 E(CDIH)=18.001 E(NCS )=0.000 E(NOE )=68.280 | | 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)=140.617 E(kin)=80.374 temperature=4.569 | | Etotal =118.440 grad(E)=0.461 E(BOND)=50.235 E(ANGL)=54.254 | | E(DIHE)=16.929 E(IMPR)=22.408 E(VDW )=51.337 E(ELEC)=93.307 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=6.301 | | 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 733763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3949.478 E(kin)=8055.833 temperature=457.910 | | Etotal =-12005.311 grad(E)=33.104 E(BOND)=2613.418 E(ANGL)=2111.945 | | E(DIHE)=2908.479 E(IMPR)=287.800 E(VDW )=516.170 E(ELEC)=-20503.805 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=50.039 | | 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)=-3920.347 E(kin)=7915.012 temperature=449.906 | | Etotal =-11835.359 grad(E)=33.988 E(BOND)=2692.128 E(ANGL)=2158.856 | | E(DIHE)=2890.806 E(IMPR)=289.865 E(VDW )=547.511 E(ELEC)=-20496.348 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=66.735 | | 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)=49.565 E(kin)=67.660 temperature=3.846 | | Etotal =80.270 grad(E)=0.399 E(BOND)=51.861 E(ANGL)=46.760 | | E(DIHE)=21.393 E(IMPR)=8.517 E(VDW )=17.894 E(ELEC)=57.510 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3854.014 E(kin)=7937.959 temperature=451.210 | | Etotal =-11791.973 grad(E)=34.069 E(BOND)=2697.519 E(ANGL)=2183.225 | | E(DIHE)=2883.124 E(IMPR)=302.801 E(VDW )=522.100 E(ELEC)=-20465.909 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=67.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.041 E(kin)=78.517 temperature=4.463 | | Etotal =112.957 grad(E)=0.448 E(BOND)=50.742 E(ANGL)=54.334 | | E(DIHE)=18.682 E(IMPR)=21.225 E(VDW )=47.665 E(ELEC)=87.552 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=6.328 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.01506 -0.04609 -0.02032 ang. mom. [amu A/ps] : 74152.03991 292425.04557-200171.40624 kin. ener. [Kcal/mol] : 0.97459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4291.164 E(kin)=7586.492 temperature=431.232 | | Etotal =-11877.656 grad(E)=32.748 E(BOND)=2568.537 E(ANGL)=2169.361 | | E(DIHE)=2908.479 E(IMPR)=402.920 E(VDW )=516.170 E(ELEC)=-20503.805 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=50.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4708.555 E(kin)=7512.243 temperature=427.011 | | Etotal =-12220.798 grad(E)=31.928 E(BOND)=2559.528 E(ANGL)=1992.653 | | E(DIHE)=2873.128 E(IMPR)=355.459 E(VDW )=604.388 E(ELEC)=-20688.834 | | E(HARM)=0.000 E(CDIH)=21.354 E(NCS )=0.000 E(NOE )=61.527 | | 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)=-4551.008 E(kin)=7525.829 temperature=427.784 | | Etotal =-12076.837 grad(E)=32.434 E(BOND)=2554.928 E(ANGL)=2076.174 | | E(DIHE)=2901.236 E(IMPR)=343.088 E(VDW )=546.342 E(ELEC)=-20575.886 | | E(HARM)=0.000 E(CDIH)=17.230 E(NCS )=0.000 E(NOE )=60.050 | | 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)=119.647 E(kin)=44.416 temperature=2.525 | | Etotal =106.426 grad(E)=0.288 E(BOND)=32.537 E(ANGL)=51.492 | | E(DIHE)=17.036 E(IMPR)=21.312 E(VDW )=18.642 E(ELEC)=46.923 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=4.410 | | 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 734491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4743.636 E(kin)=7502.596 temperature=426.463 | | Etotal =-12246.231 grad(E)=31.923 E(BOND)=2549.299 E(ANGL)=2010.618 | | E(DIHE)=2869.955 E(IMPR)=341.886 E(VDW )=495.174 E(ELEC)=-20590.411 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=63.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4714.491 E(kin)=7481.051 temperature=425.238 | | Etotal =-12195.541 grad(E)=32.310 E(BOND)=2540.950 E(ANGL)=2055.490 | | E(DIHE)=2881.033 E(IMPR)=335.751 E(VDW )=556.052 E(ELEC)=-20646.000 | | E(HARM)=0.000 E(CDIH)=16.625 E(NCS )=0.000 E(NOE )=64.558 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.632 E(kin)=41.678 temperature=2.369 | | Etotal =45.053 grad(E)=0.291 E(BOND)=35.520 E(ANGL)=34.646 | | E(DIHE)=8.661 E(IMPR)=10.985 E(VDW )=45.401 E(ELEC)=48.442 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=10.917 | | 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)=-4632.749 E(kin)=7503.440 temperature=426.511 | | Etotal =-12136.189 grad(E)=32.372 E(BOND)=2547.939 E(ANGL)=2065.832 | | E(DIHE)=2891.134 E(IMPR)=339.419 E(VDW )=551.197 E(ELEC)=-20610.943 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=62.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.095 E(kin)=48.541 temperature=2.759 | | Etotal =100.999 grad(E)=0.296 E(BOND)=34.771 E(ANGL)=45.087 | | E(DIHE)=16.872 E(IMPR)=17.346 E(VDW )=35.042 E(ELEC)=59.188 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4886.140 E(kin)=7457.962 temperature=423.926 | | Etotal =-12344.102 grad(E)=31.830 E(BOND)=2556.845 E(ANGL)=1973.242 | | E(DIHE)=2881.781 E(IMPR)=330.253 E(VDW )=528.086 E(ELEC)=-20689.265 | | E(HARM)=0.000 E(CDIH)=12.286 E(NCS )=0.000 E(NOE )=62.671 | | 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)=-4788.064 E(kin)=7492.976 temperature=425.916 | | Etotal =-12281.039 grad(E)=32.228 E(BOND)=2532.194 E(ANGL)=2016.636 | | E(DIHE)=2877.250 E(IMPR)=337.320 E(VDW )=512.791 E(ELEC)=-20633.682 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=63.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.219 E(kin)=47.839 temperature=2.719 | | Etotal =74.958 grad(E)=0.368 E(BOND)=35.177 E(ANGL)=40.334 | | E(DIHE)=7.235 E(IMPR)=9.044 E(VDW )=27.858 E(ELEC)=61.892 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4684.521 E(kin)=7499.952 temperature=426.313 | | Etotal =-12184.473 grad(E)=32.324 E(BOND)=2542.691 E(ANGL)=2049.434 | | E(DIHE)=2886.506 E(IMPR)=338.719 E(VDW )=538.395 E(ELEC)=-20618.523 | | E(HARM)=0.000 E(CDIH)=15.729 E(NCS )=0.000 E(NOE )=62.576 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.768 E(kin)=48.559 temperature=2.760 | | Etotal =115.482 grad(E)=0.329 E(BOND)=35.687 E(ANGL)=49.349 | | E(DIHE)=15.813 E(IMPR)=15.127 E(VDW )=37.485 E(ELEC)=61.051 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4858.497 E(kin)=7404.049 temperature=420.862 | | Etotal =-12262.546 grad(E)=32.370 E(BOND)=2563.207 E(ANGL)=2150.445 | | E(DIHE)=2876.030 E(IMPR)=310.620 E(VDW )=618.894 E(ELEC)=-20866.700 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=66.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4847.410 E(kin)=7473.380 temperature=424.802 | | Etotal =-12320.789 grad(E)=32.180 E(BOND)=2528.640 E(ANGL)=2057.754 | | E(DIHE)=2877.655 E(IMPR)=329.423 E(VDW )=604.151 E(ELEC)=-20797.553 | | E(HARM)=0.000 E(CDIH)=16.077 E(NCS )=0.000 E(NOE )=63.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.450 E(kin)=53.014 temperature=3.013 | | Etotal =58.717 grad(E)=0.353 E(BOND)=32.661 E(ANGL)=53.846 | | E(DIHE)=5.239 E(IMPR)=7.784 E(VDW )=31.589 E(ELEC)=71.662 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=9.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4725.243 E(kin)=7493.309 temperature=425.935 | | Etotal =-12218.552 grad(E)=32.288 E(BOND)=2539.178 E(ANGL)=2051.514 | | E(DIHE)=2884.293 E(IMPR)=336.395 E(VDW )=554.834 E(ELEC)=-20663.280 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=62.698 | | 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)=129.873 E(kin)=51.025 temperature=2.900 | | Etotal =119.784 grad(E)=0.341 E(BOND)=35.481 E(ANGL)=50.639 | | E(DIHE)=14.460 E(IMPR)=14.247 E(VDW )=45.979 E(ELEC)=100.444 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=7.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.03603 0.05779 -0.03229 ang. mom. [amu A/ps] : -34815.93373 258635.06984 68864.91974 kin. ener. [Kcal/mol] : 2.00323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5145.007 E(kin)=6973.820 temperature=396.406 | | Etotal =-12118.827 grad(E)=32.096 E(BOND)=2519.094 E(ANGL)=2214.029 | | E(DIHE)=2876.030 E(IMPR)=434.867 E(VDW )=618.894 E(ELEC)=-20866.700 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=66.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5657.097 E(kin)=7022.544 temperature=399.176 | | Etotal =-12679.641 grad(E)=31.663 E(BOND)=2452.060 E(ANGL)=1948.599 | | E(DIHE)=2884.830 E(IMPR)=360.159 E(VDW )=553.553 E(ELEC)=-20960.079 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=63.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5466.434 E(kin)=7100.740 temperature=403.621 | | Etotal =-12567.174 grad(E)=31.558 E(BOND)=2432.851 E(ANGL)=2009.973 | | E(DIHE)=2888.733 E(IMPR)=353.770 E(VDW )=584.889 E(ELEC)=-20916.671 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=63.355 | | 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)=176.614 E(kin)=64.923 temperature=3.690 | | Etotal =156.863 grad(E)=0.340 E(BOND)=44.173 E(ANGL)=67.020 | | E(DIHE)=7.586 E(IMPR)=25.841 E(VDW )=27.747 E(ELEC)=51.273 | | E(HARM)=0.000 E(CDIH)=3.608 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 | ------------------------------------------------------------------------------- NBONDS: found 735570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5672.358 E(kin)=7025.779 temperature=399.360 | | Etotal =-12698.137 grad(E)=31.709 E(BOND)=2460.305 E(ANGL)=1899.780 | | E(DIHE)=2871.181 E(IMPR)=344.466 E(VDW )=630.535 E(ELEC)=-20980.055 | | E(HARM)=0.000 E(CDIH)=14.699 E(NCS )=0.000 E(NOE )=60.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.926 E(kin)=7039.473 temperature=400.138 | | Etotal =-12710.399 grad(E)=31.372 E(BOND)=2404.034 E(ANGL)=1922.978 | | E(DIHE)=2873.458 E(IMPR)=345.700 E(VDW )=600.939 E(ELEC)=-20933.246 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=59.622 | | 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)=20.279 E(kin)=50.009 temperature=2.843 | | Etotal =50.208 grad(E)=0.240 E(BOND)=41.036 E(ANGL)=30.390 | | E(DIHE)=10.695 E(IMPR)=13.677 E(VDW )=27.510 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=4.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5568.680 E(kin)=7070.106 temperature=401.880 | | Etotal =-12638.787 grad(E)=31.465 E(BOND)=2418.442 E(ANGL)=1966.475 | | E(DIHE)=2881.096 E(IMPR)=349.735 E(VDW )=592.914 E(ELEC)=-20924.959 | | E(HARM)=0.000 E(CDIH)=16.021 E(NCS )=0.000 E(NOE )=61.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.038 E(kin)=65.547 temperature=3.726 | | Etotal =136.718 grad(E)=0.309 E(BOND)=45.002 E(ANGL)=67.821 | | E(DIHE)=12.013 E(IMPR)=21.064 E(VDW )=28.771 E(ELEC)=50.000 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5618.091 E(kin)=7117.645 temperature=404.582 | | Etotal =-12735.736 grad(E)=31.510 E(BOND)=2405.601 E(ANGL)=1885.023 | | E(DIHE)=2870.930 E(IMPR)=331.461 E(VDW )=637.127 E(ELEC)=-20950.835 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=72.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5617.327 E(kin)=7032.251 temperature=399.728 | | Etotal =-12649.578 grad(E)=31.497 E(BOND)=2424.290 E(ANGL)=1942.275 | | E(DIHE)=2883.067 E(IMPR)=318.853 E(VDW )=663.613 E(ELEC)=-20964.996 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=66.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.279 E(kin)=41.589 temperature=2.364 | | Etotal =45.654 grad(E)=0.226 E(BOND)=33.763 E(ANGL)=30.323 | | E(DIHE)=13.717 E(IMPR)=12.159 E(VDW )=23.862 E(ELEC)=26.661 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=9.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5584.896 E(kin)=7057.488 temperature=401.162 | | Etotal =-12642.384 grad(E)=31.476 E(BOND)=2420.392 E(ANGL)=1958.409 | | E(DIHE)=2881.753 E(IMPR)=339.441 E(VDW )=616.481 E(ELEC)=-20938.305 | | E(HARM)=0.000 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=63.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.409 E(kin)=61.313 temperature=3.485 | | Etotal =114.812 grad(E)=0.284 E(BOND)=41.686 E(ANGL)=59.187 | | E(DIHE)=12.641 E(IMPR)=23.600 E(VDW )=43.039 E(ELEC)=47.537 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=8.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5808.171 E(kin)=7059.598 temperature=401.282 | | Etotal =-12867.769 grad(E)=31.532 E(BOND)=2403.959 E(ANGL)=1940.429 | | E(DIHE)=2882.419 E(IMPR)=331.658 E(VDW )=484.006 E(ELEC)=-20976.635 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=54.261 | | 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)=-5716.320 E(kin)=7059.732 temperature=401.290 | | Etotal =-12776.051 grad(E)=31.374 E(BOND)=2415.586 E(ANGL)=1921.928 | | E(DIHE)=2878.494 E(IMPR)=332.098 E(VDW )=599.320 E(ELEC)=-20996.817 | | E(HARM)=0.000 E(CDIH)=14.104 E(NCS )=0.000 E(NOE )=59.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.750 E(kin)=34.363 temperature=1.953 | | Etotal =64.192 grad(E)=0.127 E(BOND)=26.333 E(ANGL)=32.555 | | E(DIHE)=9.827 E(IMPR)=11.246 E(VDW )=66.496 E(ELEC)=31.456 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=6.483 | | 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)=-5617.752 E(kin)=7058.049 temperature=401.194 | | Etotal =-12675.801 grad(E)=31.450 E(BOND)=2419.190 E(ANGL)=1949.288 | | E(DIHE)=2880.938 E(IMPR)=337.605 E(VDW )=612.191 E(ELEC)=-20952.933 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=62.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.088 E(kin)=55.817 temperature=3.173 | | Etotal =119.443 grad(E)=0.258 E(BOND)=38.483 E(ANGL)=56.052 | | E(DIHE)=12.082 E(IMPR)=21.435 E(VDW )=50.497 E(ELEC)=50.835 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=8.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.00551 0.02951 -0.01662 ang. mom. [amu A/ps] : -8313.33546 144530.04659 -36272.65310 kin. ener. [Kcal/mol] : 0.41530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5936.996 E(kin)=6780.387 temperature=385.411 | | Etotal =-12717.384 grad(E)=31.376 E(BOND)=2365.139 E(ANGL)=1996.971 | | E(DIHE)=2882.419 E(IMPR)=464.321 E(VDW )=484.006 E(ELEC)=-20976.635 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=54.261 | | 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 734920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6475.587 E(kin)=6621.429 temperature=376.376 | | Etotal =-13097.016 grad(E)=30.864 E(BOND)=2276.268 E(ANGL)=1843.984 | | E(DIHE)=2883.506 E(IMPR)=321.109 E(VDW )=630.855 E(ELEC)=-21151.062 | | E(HARM)=0.000 E(CDIH)=23.140 E(NCS )=0.000 E(NOE )=75.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6348.937 E(kin)=6660.361 temperature=378.589 | | Etotal =-13009.298 grad(E)=30.828 E(BOND)=2286.916 E(ANGL)=1888.999 | | E(DIHE)=2882.294 E(IMPR)=363.410 E(VDW )=532.711 E(ELEC)=-21041.105 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=61.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.619 E(kin)=70.111 temperature=3.985 | | Etotal =109.097 grad(E)=0.287 E(BOND)=37.854 E(ANGL)=47.584 | | E(DIHE)=6.335 E(IMPR)=29.174 E(VDW )=67.503 E(ELEC)=96.837 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=8.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6670.737 E(kin)=6639.168 temperature=377.384 | | Etotal =-13309.905 grad(E)=30.377 E(BOND)=2260.935 E(ANGL)=1827.298 | | E(DIHE)=2888.611 E(IMPR)=340.614 E(VDW )=670.863 E(ELEC)=-21382.348 | | E(HARM)=0.000 E(CDIH)=20.012 E(NCS )=0.000 E(NOE )=64.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6577.738 E(kin)=6621.358 temperature=376.372 | | Etotal =-13199.096 grad(E)=30.608 E(BOND)=2270.213 E(ANGL)=1868.550 | | E(DIHE)=2890.475 E(IMPR)=335.992 E(VDW )=668.402 E(ELEC)=-21313.883 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=62.716 | | 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)=44.622 E(kin)=42.756 temperature=2.430 | | Etotal =59.053 grad(E)=0.153 E(BOND)=36.485 E(ANGL)=37.560 | | E(DIHE)=15.553 E(IMPR)=12.919 E(VDW )=19.556 E(ELEC)=80.348 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6463.338 E(kin)=6640.859 temperature=377.480 | | Etotal =-13104.197 grad(E)=30.718 E(BOND)=2278.564 E(ANGL)=1878.775 | | E(DIHE)=2886.385 E(IMPR)=349.701 E(VDW )=600.556 E(ELEC)=-21177.494 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=62.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.288 E(kin)=61.254 temperature=3.482 | | Etotal =129.231 grad(E)=0.255 E(BOND)=38.102 E(ANGL)=44.069 | | E(DIHE)=12.559 E(IMPR)=26.400 E(VDW )=84.099 E(ELEC)=162.845 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6622.339 E(kin)=6642.238 temperature=377.559 | | Etotal =-13264.576 grad(E)=30.384 E(BOND)=2265.549 E(ANGL)=1839.235 | | E(DIHE)=2882.728 E(IMPR)=347.591 E(VDW )=663.222 E(ELEC)=-21353.321 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=76.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6657.163 E(kin)=6591.338 temperature=374.665 | | Etotal =-13248.501 grad(E)=30.532 E(BOND)=2264.704 E(ANGL)=1853.992 | | E(DIHE)=2883.461 E(IMPR)=338.765 E(VDW )=676.393 E(ELEC)=-21343.330 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=63.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.741 E(kin)=45.557 temperature=2.590 | | Etotal =45.737 grad(E)=0.168 E(BOND)=35.232 E(ANGL)=22.302 | | E(DIHE)=8.963 E(IMPR)=12.932 E(VDW )=13.633 E(ELEC)=37.803 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=8.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6527.946 E(kin)=6624.352 temperature=376.542 | | Etotal =-13152.298 grad(E)=30.656 E(BOND)=2273.944 E(ANGL)=1870.514 | | E(DIHE)=2885.410 E(IMPR)=346.055 E(VDW )=625.835 E(ELEC)=-21232.773 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=62.567 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.991 E(kin)=61.141 temperature=3.475 | | Etotal =128.291 grad(E)=0.246 E(BOND)=37.740 E(ANGL)=39.962 | | E(DIHE)=11.569 E(IMPR)=23.387 E(VDW )=77.814 E(ELEC)=155.778 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=7.678 | | 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 739373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6762.370 E(kin)=6669.762 temperature=379.123 | | Etotal =-13432.132 grad(E)=30.380 E(BOND)=2271.009 E(ANGL)=1850.234 | | E(DIHE)=2878.174 E(IMPR)=333.094 E(VDW )=736.117 E(ELEC)=-21574.481 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=57.921 | | 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)=-6646.828 E(kin)=6615.577 temperature=376.043 | | Etotal =-13262.405 grad(E)=30.514 E(BOND)=2274.688 E(ANGL)=1875.594 | | E(DIHE)=2886.028 E(IMPR)=323.043 E(VDW )=659.680 E(ELEC)=-21356.412 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=58.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.143 E(kin)=42.199 temperature=2.399 | | Etotal =73.451 grad(E)=0.199 E(BOND)=34.404 E(ANGL)=31.033 | | E(DIHE)=8.519 E(IMPR)=12.498 E(VDW )=41.332 E(ELEC)=98.789 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=5.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6557.667 E(kin)=6622.158 temperature=376.417 | | Etotal =-13179.825 grad(E)=30.621 E(BOND)=2274.130 E(ANGL)=1871.784 | | E(DIHE)=2885.565 E(IMPR)=340.302 E(VDW )=634.297 E(ELEC)=-21263.683 | | E(HARM)=0.000 E(CDIH)=16.149 E(NCS )=0.000 E(NOE )=61.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.056 E(kin)=57.125 temperature=3.247 | | Etotal =126.356 grad(E)=0.243 E(BOND)=36.936 E(ANGL)=37.991 | | E(DIHE)=10.890 E(IMPR)=23.421 E(VDW )=71.994 E(ELEC)=153.317 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.01113 0.04095 0.02410 ang. mom. [amu A/ps] : -37927.38494 206290.49326 -38011.36838 kin. ener. [Kcal/mol] : 0.83983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7124.264 E(kin)=6156.701 temperature=349.960 | | Etotal =-13280.965 grad(E)=30.317 E(BOND)=2234.426 E(ANGL)=1904.746 | | E(DIHE)=2878.174 E(IMPR)=466.332 E(VDW )=736.117 E(ELEC)=-21574.481 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=57.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7550.853 E(kin)=6188.979 temperature=351.794 | | Etotal =-13739.832 grad(E)=29.336 E(BOND)=2140.077 E(ANGL)=1720.294 | | E(DIHE)=2906.535 E(IMPR)=318.640 E(VDW )=702.070 E(ELEC)=-21610.631 | | E(HARM)=0.000 E(CDIH)=18.660 E(NCS )=0.000 E(NOE )=64.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7401.310 E(kin)=6209.841 temperature=352.980 | | Etotal =-13611.151 grad(E)=29.703 E(BOND)=2185.620 E(ANGL)=1772.972 | | E(DIHE)=2891.728 E(IMPR)=343.224 E(VDW )=671.641 E(ELEC)=-21554.510 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=62.686 | | 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)=131.237 E(kin)=49.013 temperature=2.786 | | Etotal =111.277 grad(E)=0.304 E(BOND)=38.543 E(ANGL)=56.417 | | E(DIHE)=10.989 E(IMPR)=38.234 E(VDW )=47.247 E(ELEC)=38.332 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7729.432 E(kin)=6178.031 temperature=351.172 | | Etotal =-13907.463 grad(E)=29.106 E(BOND)=2172.843 E(ANGL)=1679.627 | | E(DIHE)=2880.511 E(IMPR)=332.565 E(VDW )=661.831 E(ELEC)=-21716.314 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=69.947 | | 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)=-7620.614 E(kin)=6178.497 temperature=351.199 | | Etotal =-13799.110 grad(E)=29.502 E(BOND)=2158.163 E(ANGL)=1717.546 | | E(DIHE)=2898.715 E(IMPR)=327.792 E(VDW )=700.428 E(ELEC)=-21680.859 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=63.638 | | 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)=59.300 E(kin)=36.998 temperature=2.103 | | Etotal =74.736 grad(E)=0.242 E(BOND)=36.096 E(ANGL)=30.581 | | E(DIHE)=12.069 E(IMPR)=11.764 E(VDW )=14.950 E(ELEC)=46.792 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=6.255 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7510.962 E(kin)=6194.169 temperature=352.089 | | Etotal =-13705.131 grad(E)=29.602 E(BOND)=2171.891 E(ANGL)=1745.259 | | E(DIHE)=2895.222 E(IMPR)=335.508 E(VDW )=686.034 E(ELEC)=-21617.685 | | E(HARM)=0.000 E(CDIH)=15.478 E(NCS )=0.000 E(NOE )=63.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.644 E(kin)=46.165 temperature=2.624 | | Etotal =133.477 grad(E)=0.293 E(BOND)=39.783 E(ANGL)=53.170 | | E(DIHE)=12.059 E(IMPR)=29.320 E(VDW )=37.882 E(ELEC)=76.292 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7847.044 E(kin)=6213.548 temperature=353.191 | | Etotal =-14060.592 grad(E)=28.818 E(BOND)=2073.988 E(ANGL)=1654.630 | | E(DIHE)=2870.979 E(IMPR)=307.360 E(VDW )=800.266 E(ELEC)=-21849.297 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=63.483 | | 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)=-7806.569 E(kin)=6172.267 temperature=350.844 | | Etotal =-13978.836 grad(E)=29.285 E(BOND)=2143.901 E(ANGL)=1706.117 | | E(DIHE)=2877.039 E(IMPR)=306.001 E(VDW )=785.522 E(ELEC)=-21867.016 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=57.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.168 E(kin)=41.664 temperature=2.368 | | Etotal =51.745 grad(E)=0.258 E(BOND)=38.324 E(ANGL)=29.322 | | E(DIHE)=9.459 E(IMPR)=15.195 E(VDW )=60.208 E(ELEC)=77.389 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7609.498 E(kin)=6186.868 temperature=351.674 | | Etotal =-13796.366 grad(E)=29.496 E(BOND)=2162.561 E(ANGL)=1732.212 | | E(DIHE)=2889.161 E(IMPR)=325.673 E(VDW )=719.197 E(ELEC)=-21700.795 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=61.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.849 E(kin)=45.891 temperature=2.609 | | Etotal =171.516 grad(E)=0.319 E(BOND)=41.458 E(ANGL)=50.117 | | E(DIHE)=14.150 E(IMPR)=29.044 E(VDW )=66.065 E(ELEC)=140.326 | | E(HARM)=0.000 E(CDIH)=3.707 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 | ------------------------------------------------------------------------------- NBONDS: found 741330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7729.839 E(kin)=6096.605 temperature=346.544 | | Etotal =-13826.445 grad(E)=29.528 E(BOND)=2158.623 E(ANGL)=1729.515 | | E(DIHE)=2890.083 E(IMPR)=330.039 E(VDW )=709.882 E(ELEC)=-21726.621 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=64.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7809.547 E(kin)=6141.479 temperature=349.094 | | Etotal =-13951.027 grad(E)=29.259 E(BOND)=2141.756 E(ANGL)=1707.264 | | E(DIHE)=2888.674 E(IMPR)=321.665 E(VDW )=690.013 E(ELEC)=-21773.963 | | E(HARM)=0.000 E(CDIH)=13.650 E(NCS )=0.000 E(NOE )=59.914 | | 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)=42.505 E(kin)=46.723 temperature=2.656 | | Etotal =67.730 grad(E)=0.292 E(BOND)=32.790 E(ANGL)=29.024 | | E(DIHE)=6.690 E(IMPR)=13.331 E(VDW )=35.294 E(ELEC)=38.538 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7659.510 E(kin)=6175.521 temperature=351.029 | | Etotal =-13835.031 grad(E)=29.437 E(BOND)=2157.360 E(ANGL)=1725.975 | | E(DIHE)=2889.039 E(IMPR)=324.671 E(VDW )=711.901 E(ELEC)=-21719.087 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=60.967 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.769 E(kin)=50.115 temperature=2.849 | | Etotal =166.418 grad(E)=0.329 E(BOND)=40.485 E(ANGL)=47.022 | | E(DIHE)=12.705 E(IMPR)=26.079 E(VDW )=61.192 E(ELEC)=127.057 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.02999 0.02630 -0.02137 ang. mom. [amu A/ps] : 194088.45389-112045.51270-106653.17007 kin. ener. [Kcal/mol] : 0.72209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8003.924 E(kin)=5675.987 temperature=322.635 | | Etotal =-13679.911 grad(E)=29.530 E(BOND)=2124.596 E(ANGL)=1778.060 | | E(DIHE)=2890.083 E(IMPR)=462.055 E(VDW )=709.882 E(ELEC)=-21726.621 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=64.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8573.922 E(kin)=5699.333 temperature=323.962 | | Etotal =-14273.255 grad(E)=28.212 E(BOND)=2028.719 E(ANGL)=1575.417 | | E(DIHE)=2894.777 E(IMPR)=329.311 E(VDW )=851.761 E(ELEC)=-22034.734 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=72.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.398 E(kin)=5787.328 temperature=328.964 | | Etotal =-14139.725 grad(E)=28.184 E(BOND)=2059.225 E(ANGL)=1638.096 | | E(DIHE)=2896.437 E(IMPR)=323.246 E(VDW )=766.448 E(ELEC)=-21900.905 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=62.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.009 E(kin)=58.254 temperature=3.311 | | Etotal =154.753 grad(E)=0.507 E(BOND)=35.917 E(ANGL)=54.305 | | E(DIHE)=9.094 E(IMPR)=34.164 E(VDW )=34.716 E(ELEC)=108.408 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=5.593 | | 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 743885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8698.380 E(kin)=5748.087 temperature=326.733 | | Etotal =-14446.467 grad(E)=27.461 E(BOND)=2011.058 E(ANGL)=1575.030 | | E(DIHE)=2887.251 E(IMPR)=307.814 E(VDW )=837.745 E(ELEC)=-22146.661 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=64.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8634.463 E(kin)=5732.490 temperature=325.847 | | Etotal =-14366.953 grad(E)=27.857 E(BOND)=2034.523 E(ANGL)=1587.204 | | E(DIHE)=2879.656 E(IMPR)=306.635 E(VDW )=799.461 E(ELEC)=-22049.075 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=64.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.760 E(kin)=47.538 temperature=2.702 | | Etotal =58.721 grad(E)=0.406 E(BOND)=30.479 E(ANGL)=37.583 | | E(DIHE)=9.382 E(IMPR)=14.906 E(VDW )=20.940 E(ELEC)=45.711 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8493.430 E(kin)=5759.909 temperature=327.405 | | Etotal =-14253.339 grad(E)=28.021 E(BOND)=2046.874 E(ANGL)=1612.650 | | E(DIHE)=2888.047 E(IMPR)=314.940 E(VDW )=782.954 E(ELEC)=-21974.990 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=63.653 | | 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 100 steps ----------------------- | E(kin)+E(total)=188.130 E(kin)=59.821 temperature=3.400 | | Etotal =163.114 grad(E)=0.487 E(BOND)=35.526 E(ANGL)=53.182 | | E(DIHE)=12.480 E(IMPR)=27.635 E(VDW )=33.080 E(ELEC)=111.398 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8789.204 E(kin)=5754.883 temperature=327.119 | | Etotal =-14544.086 grad(E)=27.809 E(BOND)=1991.566 E(ANGL)=1532.249 | | E(DIHE)=2915.926 E(IMPR)=300.824 E(VDW )=825.174 E(ELEC)=-22188.697 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=68.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8728.660 E(kin)=5730.247 temperature=325.719 | | Etotal =-14458.907 grad(E)=27.778 E(BOND)=2028.785 E(ANGL)=1583.325 | | E(DIHE)=2898.855 E(IMPR)=300.290 E(VDW )=826.474 E(ELEC)=-22173.273 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=64.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.338 E(kin)=32.828 temperature=1.866 | | Etotal =45.797 grad(E)=0.265 E(BOND)=34.623 E(ANGL)=37.386 | | E(DIHE)=11.662 E(IMPR)=12.352 E(VDW )=22.379 E(ELEC)=32.395 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=5.339 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8571.840 E(kin)=5750.022 temperature=326.843 | | Etotal =-14321.862 grad(E)=27.940 E(BOND)=2040.844 E(ANGL)=1602.875 | | E(DIHE)=2891.649 E(IMPR)=310.057 E(VDW )=797.461 E(ELEC)=-22041.084 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=63.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.929 E(kin)=54.226 temperature=3.082 | | Etotal =166.815 grad(E)=0.441 E(BOND)=36.245 E(ANGL)=50.423 | | E(DIHE)=13.234 E(IMPR)=24.651 E(VDW )=36.295 E(ELEC)=131.756 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8778.912 E(kin)=5764.540 temperature=327.668 | | Etotal =-14543.452 grad(E)=27.274 E(BOND)=1963.677 E(ANGL)=1568.071 | | E(DIHE)=2892.034 E(IMPR)=292.163 E(VDW )=822.001 E(ELEC)=-22156.871 | | E(HARM)=0.000 E(CDIH)=13.734 E(NCS )=0.000 E(NOE )=61.739 | | 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)=-8846.327 E(kin)=5714.803 temperature=324.841 | | Etotal =-14561.130 grad(E)=27.614 E(BOND)=2009.981 E(ANGL)=1585.028 | | E(DIHE)=2886.471 E(IMPR)=297.385 E(VDW )=808.239 E(ELEC)=-22222.778 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=61.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.105 E(kin)=41.646 temperature=2.367 | | Etotal =56.681 grad(E)=0.268 E(BOND)=39.989 E(ANGL)=24.647 | | E(DIHE)=13.861 E(IMPR)=12.063 E(VDW )=32.266 E(ELEC)=37.461 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8640.462 E(kin)=5741.217 temperature=326.343 | | Etotal =-14381.679 grad(E)=27.858 E(BOND)=2033.129 E(ANGL)=1598.413 | | E(DIHE)=2890.355 E(IMPR)=306.889 E(VDW )=800.155 E(ELEC)=-22086.508 | | E(HARM)=0.000 E(CDIH)=12.592 E(NCS )=0.000 E(NOE )=63.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.779 E(kin)=53.586 temperature=3.046 | | Etotal =180.022 grad(E)=0.429 E(BOND)=39.543 E(ANGL)=46.027 | | E(DIHE)=13.580 E(IMPR)=22.853 E(VDW )=35.638 E(ELEC)=139.859 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.085 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.03806 0.03598 -0.00021 ang. mom. [amu A/ps] :-185881.86161-108289.21994 54279.81064 kin. ener. [Kcal/mol] : 0.96756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9228.222 E(kin)=5183.974 temperature=294.668 | | Etotal =-14412.197 grad(E)=27.382 E(BOND)=1931.861 E(ANGL)=1616.571 | | E(DIHE)=2892.034 E(IMPR)=406.734 E(VDW )=822.001 E(ELEC)=-22156.871 | | E(HARM)=0.000 E(CDIH)=13.734 E(NCS )=0.000 E(NOE )=61.739 | | 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 749799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9695.997 E(kin)=5362.154 temperature=304.796 | | Etotal =-15058.151 grad(E)=26.452 E(BOND)=1869.188 E(ANGL)=1424.056 | | E(DIHE)=2914.998 E(IMPR)=271.724 E(VDW )=787.537 E(ELEC)=-22413.511 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=71.768 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9471.209 E(kin)=5338.298 temperature=303.440 | | Etotal =-14809.507 grad(E)=27.045 E(BOND)=1936.476 E(ANGL)=1505.421 | | E(DIHE)=2895.005 E(IMPR)=303.853 E(VDW )=773.437 E(ELEC)=-22303.439 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=65.238 | | 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)=160.007 E(kin)=40.074 temperature=2.278 | | Etotal =156.222 grad(E)=0.259 E(BOND)=38.013 E(ANGL)=36.060 | | E(DIHE)=11.518 E(IMPR)=27.547 E(VDW )=24.649 E(ELEC)=80.844 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9807.188 E(kin)=5282.731 temperature=300.281 | | Etotal =-15089.919 grad(E)=26.613 E(BOND)=1909.099 E(ANGL)=1495.738 | | E(DIHE)=2883.583 E(IMPR)=278.493 E(VDW )=890.754 E(ELEC)=-22634.253 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=66.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9780.507 E(kin)=5289.387 temperature=300.660 | | Etotal =-15069.894 grad(E)=26.745 E(BOND)=1913.975 E(ANGL)=1483.180 | | E(DIHE)=2894.047 E(IMPR)=285.727 E(VDW )=912.379 E(ELEC)=-22635.786 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=62.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.663 E(kin)=38.254 temperature=2.174 | | Etotal =54.754 grad(E)=0.298 E(BOND)=30.461 E(ANGL)=27.561 | | E(DIHE)=6.584 E(IMPR)=8.220 E(VDW )=59.189 E(ELEC)=100.797 | | E(HARM)=0.000 E(CDIH)=2.771 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9625.858 E(kin)=5313.842 temperature=302.050 | | Etotal =-14939.701 grad(E)=26.895 E(BOND)=1925.225 E(ANGL)=1494.301 | | E(DIHE)=2894.526 E(IMPR)=294.790 E(VDW )=842.908 E(ELEC)=-22469.613 | | E(HARM)=0.000 E(CDIH)=14.257 E(NCS )=0.000 E(NOE )=63.906 | | 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 100 steps ----------------------- | E(kin)+E(total)=194.559 E(kin)=46.182 temperature=2.625 | | Etotal =175.077 grad(E)=0.317 E(BOND)=36.236 E(ANGL)=33.965 | | E(DIHE)=9.393 E(IMPR)=22.256 E(VDW )=82.956 E(ELEC)=189.635 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9899.195 E(kin)=5298.746 temperature=301.192 | | Etotal =-15197.941 grad(E)=26.783 E(BOND)=1883.711 E(ANGL)=1448.845 | | E(DIHE)=2906.211 E(IMPR)=276.302 E(VDW )=861.229 E(ELEC)=-22649.024 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=62.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9850.854 E(kin)=5290.893 temperature=300.745 | | Etotal =-15141.747 grad(E)=26.667 E(BOND)=1901.149 E(ANGL)=1465.654 | | E(DIHE)=2899.248 E(IMPR)=274.382 E(VDW )=886.110 E(ELEC)=-22645.675 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=64.915 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.349 E(kin)=42.061 temperature=2.391 | | Etotal =47.632 grad(E)=0.347 E(BOND)=36.307 E(ANGL)=35.437 | | E(DIHE)=9.709 E(IMPR)=9.106 E(VDW )=37.523 E(ELEC)=48.043 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=3.899 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9700.857 E(kin)=5306.193 temperature=301.615 | | Etotal =-15007.049 grad(E)=26.819 E(BOND)=1917.200 E(ANGL)=1484.752 | | E(DIHE)=2896.100 E(IMPR)=287.987 E(VDW )=857.308 E(ELEC)=-22528.300 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=64.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.486 E(kin)=46.136 temperature=2.622 | | Etotal =173.961 grad(E)=0.344 E(BOND)=37.994 E(ANGL)=37.014 | | E(DIHE)=9.757 E(IMPR)=21.223 E(VDW )=73.972 E(ELEC)=177.854 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9898.442 E(kin)=5269.335 temperature=299.520 | | Etotal =-15167.778 grad(E)=26.943 E(BOND)=1924.599 E(ANGL)=1473.922 | | E(DIHE)=2893.326 E(IMPR)=291.951 E(VDW )=852.363 E(ELEC)=-22669.273 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=56.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9913.582 E(kin)=5277.334 temperature=299.975 | | Etotal =-15190.917 grad(E)=26.583 E(BOND)=1900.466 E(ANGL)=1473.438 | | E(DIHE)=2896.439 E(IMPR)=285.651 E(VDW )=897.303 E(ELEC)=-22722.276 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=64.235 | | 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)=10.460 E(kin)=26.181 temperature=1.488 | | Etotal =27.943 grad(E)=0.209 E(BOND)=31.158 E(ANGL)=29.000 | | E(DIHE)=5.068 E(IMPR)=15.089 E(VDW )=20.221 E(ELEC)=40.642 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9754.038 E(kin)=5298.978 temperature=301.205 | | Etotal =-15053.016 grad(E)=26.760 E(BOND)=1913.016 E(ANGL)=1481.923 | | E(DIHE)=2896.185 E(IMPR)=287.403 E(VDW )=867.307 E(ELEC)=-22576.794 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=64.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.769 E(kin)=43.863 temperature=2.493 | | Etotal =170.971 grad(E)=0.332 E(BOND)=37.120 E(ANGL)=35.521 | | E(DIHE)=8.823 E(IMPR)=19.893 E(VDW )=67.127 E(ELEC)=176.613 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=5.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.01430 0.00755 0.03671 ang. mom. [amu A/ps] : -49900.89081 -61414.73901 32892.67024 kin. ener. [Kcal/mol] : 0.56740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10211.234 E(kin)=4845.710 temperature=275.440 | | Etotal =-15056.944 grad(E)=27.168 E(BOND)=1893.025 E(ANGL)=1520.244 | | E(DIHE)=2893.326 E(IMPR)=388.037 E(VDW )=852.363 E(ELEC)=-22669.273 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=56.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10740.726 E(kin)=4874.095 temperature=277.054 | | Etotal =-15614.821 grad(E)=26.044 E(BOND)=1832.140 E(ANGL)=1337.022 | | E(DIHE)=2882.981 E(IMPR)=292.935 E(VDW )=808.850 E(ELEC)=-22851.243 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=72.792 | | 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)=-10540.592 E(kin)=4902.907 temperature=278.691 | | Etotal =-15443.499 grad(E)=26.184 E(BOND)=1870.069 E(ANGL)=1399.372 | | E(DIHE)=2878.017 E(IMPR)=292.028 E(VDW )=837.905 E(ELEC)=-22802.355 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=67.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.866 E(kin)=39.107 temperature=2.223 | | Etotal =137.743 grad(E)=0.284 E(BOND)=26.743 E(ANGL)=37.208 | | E(DIHE)=5.340 E(IMPR)=24.622 E(VDW )=22.113 E(ELEC)=62.547 | | E(HARM)=0.000 E(CDIH)=2.903 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 | ------------------------------------------------------------------------------- NBONDS: found 756411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10803.003 E(kin)=4812.013 temperature=273.525 | | Etotal =-15615.016 grad(E)=25.948 E(BOND)=1829.495 E(ANGL)=1374.885 | | E(DIHE)=2895.495 E(IMPR)=271.868 E(VDW )=951.056 E(ELEC)=-23010.601 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=57.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10778.561 E(kin)=4844.381 temperature=275.365 | | Etotal =-15622.943 grad(E)=25.892 E(BOND)=1837.413 E(ANGL)=1368.030 | | E(DIHE)=2882.055 E(IMPR)=275.576 E(VDW )=887.032 E(ELEC)=-22952.225 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=67.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.741 E(kin)=22.937 temperature=1.304 | | Etotal =24.214 grad(E)=0.132 E(BOND)=29.935 E(ANGL)=28.796 | | E(DIHE)=6.046 E(IMPR)=9.919 E(VDW )=41.491 E(ELEC)=43.716 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.926 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10659.577 E(kin)=4873.644 temperature=277.028 | | Etotal =-15533.221 grad(E)=26.038 E(BOND)=1853.741 E(ANGL)=1383.701 | | E(DIHE)=2880.036 E(IMPR)=283.802 E(VDW )=862.468 E(ELEC)=-22877.290 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=67.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.384 E(kin)=43.405 temperature=2.467 | | Etotal =133.528 grad(E)=0.265 E(BOND)=32.745 E(ANGL)=36.775 | | E(DIHE)=6.051 E(IMPR)=20.493 E(VDW )=41.335 E(ELEC)=92.341 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10885.373 E(kin)=4879.027 temperature=277.334 | | Etotal =-15764.399 grad(E)=25.552 E(BOND)=1828.524 E(ANGL)=1331.460 | | E(DIHE)=2906.471 E(IMPR)=260.299 E(VDW )=1086.354 E(ELEC)=-23256.634 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=65.426 | | 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)=-10884.762 E(kin)=4849.097 temperature=275.633 | | Etotal =-15733.859 grad(E)=25.748 E(BOND)=1843.789 E(ANGL)=1350.209 | | E(DIHE)=2899.060 E(IMPR)=273.384 E(VDW )=992.647 E(ELEC)=-23164.944 | | E(HARM)=0.000 E(CDIH)=12.550 E(NCS )=0.000 E(NOE )=59.447 | | 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)=46.538 E(kin)=39.684 temperature=2.256 | | Etotal =51.270 grad(E)=0.236 E(BOND)=28.531 E(ANGL)=18.895 | | E(DIHE)=5.746 E(IMPR)=11.653 E(VDW )=38.248 E(ELEC)=52.816 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10734.638 E(kin)=4865.462 temperature=276.563 | | Etotal =-15600.100 grad(E)=25.941 E(BOND)=1850.424 E(ANGL)=1372.537 | | E(DIHE)=2886.377 E(IMPR)=280.329 E(VDW )=905.861 E(ELEC)=-22973.175 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=64.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.854 E(kin)=43.759 temperature=2.487 | | Etotal =147.338 grad(E)=0.290 E(BOND)=31.752 E(ANGL)=35.636 | | E(DIHE)=10.763 E(IMPR)=18.691 E(VDW )=73.434 E(ELEC)=158.121 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=7.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10927.437 E(kin)=4838.389 temperature=275.024 | | Etotal =-15765.826 grad(E)=25.762 E(BOND)=1866.955 E(ANGL)=1341.846 | | E(DIHE)=2850.167 E(IMPR)=283.400 E(VDW )=986.037 E(ELEC)=-23162.563 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=58.321 | | 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)=-10940.414 E(kin)=4842.080 temperature=275.234 | | Etotal =-15782.493 grad(E)=25.730 E(BOND)=1839.645 E(ANGL)=1363.699 | | E(DIHE)=2874.455 E(IMPR)=275.654 E(VDW )=1046.722 E(ELEC)=-23258.170 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=63.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.951 E(kin)=26.092 temperature=1.483 | | Etotal =28.197 grad(E)=0.185 E(BOND)=31.318 E(ANGL)=23.845 | | E(DIHE)=20.610 E(IMPR)=16.403 E(VDW )=32.444 E(ELEC)=52.131 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=4.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10786.082 E(kin)=4859.616 temperature=276.231 | | Etotal =-15645.698 grad(E)=25.889 E(BOND)=1847.729 E(ANGL)=1370.327 | | E(DIHE)=2883.397 E(IMPR)=279.161 E(VDW )=941.076 E(ELEC)=-23044.424 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=64.243 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.266 E(kin)=41.338 temperature=2.350 | | Etotal =150.724 grad(E)=0.283 E(BOND)=31.986 E(ANGL)=33.305 | | E(DIHE)=14.823 E(IMPR)=18.259 E(VDW )=89.599 E(ELEC)=186.172 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.02884 -0.00253 -0.02642 ang. mom. [amu A/ps] :-195841.65702 -59177.83758 -65448.48682 kin. ener. [Kcal/mol] : 0.54160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11257.253 E(kin)=4402.256 temperature=250.233 | | Etotal =-15659.508 grad(E)=26.099 E(BOND)=1840.273 E(ANGL)=1383.880 | | E(DIHE)=2850.167 E(IMPR)=374.366 E(VDW )=986.037 E(ELEC)=-23162.563 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=58.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11763.422 E(kin)=4466.668 temperature=253.895 | | Etotal =-16230.090 grad(E)=24.795 E(BOND)=1715.986 E(ANGL)=1255.499 | | E(DIHE)=2902.951 E(IMPR)=244.817 E(VDW )=1055.768 E(ELEC)=-23486.609 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=68.068 | | 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)=-11609.821 E(kin)=4460.834 temperature=253.563 | | Etotal =-16070.655 grad(E)=25.175 E(BOND)=1751.219 E(ANGL)=1279.627 | | E(DIHE)=2873.014 E(IMPR)=264.581 E(VDW )=1023.605 E(ELEC)=-23335.424 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=61.446 | | 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)=152.032 E(kin)=57.399 temperature=3.263 | | Etotal =114.140 grad(E)=0.254 E(BOND)=43.391 E(ANGL)=34.596 | | E(DIHE)=17.285 E(IMPR)=21.115 E(VDW )=24.299 E(ELEC)=89.927 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=2.897 | | 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 761772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11857.157 E(kin)=4435.498 temperature=252.123 | | Etotal =-16292.655 grad(E)=24.792 E(BOND)=1708.450 E(ANGL)=1217.151 | | E(DIHE)=2893.866 E(IMPR)=259.450 E(VDW )=968.487 E(ELEC)=-23418.052 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=64.430 | | 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)=-11821.719 E(kin)=4409.119 temperature=250.623 | | Etotal =-16230.838 grad(E)=24.883 E(BOND)=1728.302 E(ANGL)=1237.666 | | E(DIHE)=2901.284 E(IMPR)=259.648 E(VDW )=1026.157 E(ELEC)=-23454.467 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=60.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.646 E(kin)=29.349 temperature=1.668 | | Etotal =32.516 grad(E)=0.157 E(BOND)=32.658 E(ANGL)=17.966 | | E(DIHE)=5.935 E(IMPR)=7.788 E(VDW )=39.428 E(ELEC)=35.654 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11715.770 E(kin)=4434.977 temperature=252.093 | | Etotal =-16150.747 grad(E)=25.029 E(BOND)=1739.761 E(ANGL)=1258.646 | | E(DIHE)=2887.149 E(IMPR)=262.114 E(VDW )=1024.881 E(ELEC)=-23394.946 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=61.177 | | 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)=151.642 E(kin)=52.408 temperature=2.979 | | Etotal =116.005 grad(E)=0.257 E(BOND)=40.074 E(ANGL)=34.641 | | E(DIHE)=19.152 E(IMPR)=16.104 E(VDW )=32.774 E(ELEC)=90.675 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11930.529 E(kin)=4427.219 temperature=251.652 | | Etotal =-16357.747 grad(E)=24.619 E(BOND)=1668.522 E(ANGL)=1251.776 | | E(DIHE)=2884.409 E(IMPR)=243.362 E(VDW )=1033.470 E(ELEC)=-23518.928 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=68.962 | | 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)=-11924.876 E(kin)=4406.956 temperature=250.501 | | Etotal =-16331.832 grad(E)=24.730 E(BOND)=1708.841 E(ANGL)=1240.077 | | E(DIHE)=2884.845 E(IMPR)=254.249 E(VDW )=1000.872 E(ELEC)=-23496.600 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=62.468 | | 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)=24.540 E(kin)=31.595 temperature=1.796 | | Etotal =30.301 grad(E)=0.111 E(BOND)=36.993 E(ANGL)=16.561 | | E(DIHE)=6.072 E(IMPR)=7.840 E(VDW )=23.664 E(ELEC)=35.369 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.306 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11785.472 E(kin)=4425.636 temperature=251.562 | | Etotal =-16211.108 grad(E)=24.929 E(BOND)=1729.454 E(ANGL)=1252.457 | | E(DIHE)=2886.381 E(IMPR)=259.493 E(VDW )=1016.878 E(ELEC)=-23428.830 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.895 E(kin)=48.356 temperature=2.749 | | Etotal =128.704 grad(E)=0.261 E(BOND)=41.704 E(ANGL)=31.114 | | E(DIHE)=16.062 E(IMPR)=14.392 E(VDW )=32.107 E(ELEC)=90.524 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11991.823 E(kin)=4408.582 temperature=250.593 | | Etotal =-16400.405 grad(E)=24.829 E(BOND)=1722.778 E(ANGL)=1234.003 | | E(DIHE)=2874.751 E(IMPR)=240.019 E(VDW )=1108.085 E(ELEC)=-23656.057 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=65.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11936.702 E(kin)=4406.338 temperature=250.465 | | Etotal =-16343.040 grad(E)=24.701 E(BOND)=1724.976 E(ANGL)=1224.101 | | E(DIHE)=2877.209 E(IMPR)=259.499 E(VDW )=1087.095 E(ELEC)=-23589.977 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=62.124 | | 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)=14.762 E(kin)=28.581 temperature=1.625 | | Etotal =37.203 grad(E)=0.166 E(BOND)=29.453 E(ANGL)=19.243 | | E(DIHE)=11.540 E(IMPR)=12.912 E(VDW )=27.502 E(ELEC)=38.267 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11823.280 E(kin)=4420.812 temperature=251.288 | | Etotal =-16244.091 grad(E)=24.872 E(BOND)=1728.335 E(ANGL)=1245.368 | | E(DIHE)=2884.088 E(IMPR)=259.494 E(VDW )=1034.433 E(ELEC)=-23469.117 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=61.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.573 E(kin)=45.031 temperature=2.560 | | Etotal =126.622 grad(E)=0.260 E(BOND)=39.052 E(ANGL)=31.135 | | E(DIHE)=15.574 E(IMPR)=14.037 E(VDW )=43.436 E(ELEC)=106.682 | | E(HARM)=0.000 E(CDIH)=2.945 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.02839 -0.00787 -0.01928 ang. mom. [amu A/ps] : 51396.86863 13546.41991 -45305.60432 kin. ener. [Kcal/mol] : 0.43711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12452.101 E(kin)=3861.003 temperature=219.467 | | Etotal =-16313.104 grad(E)=25.238 E(BOND)=1695.974 E(ANGL)=1275.284 | | E(DIHE)=2874.751 E(IMPR)=312.844 E(VDW )=1108.085 E(ELEC)=-23656.057 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=65.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12888.614 E(kin)=3971.704 temperature=225.760 | | Etotal =-16860.318 grad(E)=23.936 E(BOND)=1610.627 E(ANGL)=1151.304 | | E(DIHE)=2891.399 E(IMPR)=231.144 E(VDW )=1068.138 E(ELEC)=-23895.003 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=72.832 | | 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)=-12715.823 E(kin)=4013.070 temperature=228.111 | | Etotal =-16728.894 grad(E)=24.177 E(BOND)=1641.557 E(ANGL)=1166.998 | | E(DIHE)=2880.981 E(IMPR)=253.665 E(VDW )=1086.272 E(ELEC)=-23834.762 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=64.899 | | 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)=144.982 E(kin)=35.231 temperature=2.003 | | Etotal =125.951 grad(E)=0.289 E(BOND)=27.753 E(ANGL)=26.342 | | E(DIHE)=8.375 E(IMPR)=18.310 E(VDW )=13.577 E(ELEC)=81.744 | | E(HARM)=0.000 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12961.471 E(kin)=3930.987 temperature=223.445 | | Etotal =-16892.458 grad(E)=23.992 E(BOND)=1616.807 E(ANGL)=1150.333 | | E(DIHE)=2882.123 E(IMPR)=257.808 E(VDW )=1232.973 E(ELEC)=-24094.634 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=55.665 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12923.885 E(kin)=3966.880 temperature=225.486 | | Etotal =-16890.765 grad(E)=23.868 E(BOND)=1617.389 E(ANGL)=1151.692 | | E(DIHE)=2879.906 E(IMPR)=244.459 E(VDW )=1123.235 E(ELEC)=-23977.415 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=60.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.920 E(kin)=28.145 temperature=1.600 | | Etotal =30.813 grad(E)=0.171 E(BOND)=19.287 E(ANGL)=20.783 | | E(DIHE)=5.452 E(IMPR)=6.188 E(VDW )=52.648 E(ELEC)=69.354 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=6.712 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12819.854 E(kin)=3989.975 temperature=226.798 | | Etotal =-16809.829 grad(E)=24.022 E(BOND)=1629.473 E(ANGL)=1159.345 | | E(DIHE)=2880.444 E(IMPR)=249.062 E(VDW )=1104.753 E(ELEC)=-23906.088 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=62.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.545 E(kin)=39.371 temperature=2.238 | | Etotal =122.299 grad(E)=0.283 E(BOND)=26.780 E(ANGL)=24.930 | | E(DIHE)=7.086 E(IMPR)=14.421 E(VDW )=42.657 E(ELEC)=104.085 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13030.197 E(kin)=3954.610 temperature=224.788 | | Etotal =-16984.807 grad(E)=23.766 E(BOND)=1577.744 E(ANGL)=1151.689 | | E(DIHE)=2890.268 E(IMPR)=233.727 E(VDW )=1226.349 E(ELEC)=-24131.567 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12981.229 E(kin)=3967.147 temperature=225.501 | | Etotal =-16948.376 grad(E)=23.792 E(BOND)=1624.645 E(ANGL)=1138.099 | | E(DIHE)=2877.141 E(IMPR)=241.443 E(VDW )=1217.062 E(ELEC)=-24115.444 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=58.141 | | 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)=29.166 E(kin)=19.459 temperature=1.106 | | Etotal =37.141 grad(E)=0.098 E(BOND)=21.870 E(ANGL)=15.358 | | E(DIHE)=5.600 E(IMPR)=12.043 E(VDW )=31.466 E(ELEC)=22.351 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.192 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12873.646 E(kin)=3982.366 temperature=226.366 | | Etotal =-16856.011 grad(E)=23.946 E(BOND)=1627.864 E(ANGL)=1152.263 | | E(DIHE)=2879.343 E(IMPR)=246.523 E(VDW )=1142.190 E(ELEC)=-23975.874 | | E(HARM)=0.000 E(CDIH)=10.632 E(NCS )=0.000 E(NOE )=61.049 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.785 E(kin)=35.713 temperature=2.030 | | Etotal =121.230 grad(E)=0.262 E(BOND)=25.352 E(ANGL)=24.357 | | E(DIHE)=6.808 E(IMPR)=14.138 E(VDW )=65.925 E(ELEC)=130.878 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=5.767 | | 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 768897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13010.296 E(kin)=3992.581 temperature=226.947 | | Etotal =-17002.877 grad(E)=23.665 E(BOND)=1579.745 E(ANGL)=1174.463 | | E(DIHE)=2885.026 E(IMPR)=232.891 E(VDW )=1222.047 E(ELEC)=-24176.038 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=67.255 | | 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)=-13037.937 E(kin)=3956.453 temperature=224.893 | | Etotal =-16994.390 grad(E)=23.683 E(BOND)=1611.659 E(ANGL)=1128.002 | | E(DIHE)=2886.120 E(IMPR)=245.949 E(VDW )=1223.360 E(ELEC)=-24159.301 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=61.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.980 E(kin)=17.711 temperature=1.007 | | Etotal =21.835 grad(E)=0.105 E(BOND)=14.731 E(ANGL)=19.714 | | E(DIHE)=7.266 E(IMPR)=10.421 E(VDW )=13.903 E(ELEC)=18.499 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=4.331 | | 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)=-12914.719 E(kin)=3975.887 temperature=225.998 | | Etotal =-16890.606 grad(E)=23.880 E(BOND)=1623.813 E(ANGL)=1146.198 | | E(DIHE)=2881.037 E(IMPR)=246.379 E(VDW )=1162.482 E(ELEC)=-24021.731 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=61.045 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.807 E(kin)=34.072 temperature=1.937 | | Etotal =121.376 grad(E)=0.259 E(BOND)=24.197 E(ANGL)=25.543 | | E(DIHE)=7.522 E(IMPR)=13.309 E(VDW )=67.404 E(ELEC)=138.711 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.01331 0.03366 0.01084 ang. mom. [amu A/ps] :-181273.48341 108325.56502 195890.05931 kin. ener. [Kcal/mol] : 0.50342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13421.176 E(kin)=3547.306 temperature=201.636 | | Etotal =-16968.482 grad(E)=23.780 E(BOND)=1557.020 E(ANGL)=1212.700 | | E(DIHE)=2885.026 E(IMPR)=251.774 E(VDW )=1222.047 E(ELEC)=-24176.038 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=67.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13908.427 E(kin)=3549.838 temperature=201.780 | | Etotal =-17458.265 grad(E)=22.491 E(BOND)=1534.879 E(ANGL)=1056.543 | | E(DIHE)=2878.639 E(IMPR)=215.684 E(VDW )=1225.002 E(ELEC)=-24435.110 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=55.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13731.521 E(kin)=3577.653 temperature=203.361 | | Etotal =-17309.174 grad(E)=22.837 E(BOND)=1545.558 E(ANGL)=1064.362 | | E(DIHE)=2879.587 E(IMPR)=237.017 E(VDW )=1197.122 E(ELEC)=-24305.436 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=63.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.211 E(kin)=32.081 temperature=1.824 | | Etotal =114.325 grad(E)=0.241 E(BOND)=32.667 E(ANGL)=35.351 | | E(DIHE)=6.469 E(IMPR)=10.266 E(VDW )=28.582 E(ELEC)=76.098 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=4.142 | | 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 770697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13963.825 E(kin)=3537.390 temperature=201.073 | | Etotal =-17501.215 grad(E)=22.477 E(BOND)=1542.269 E(ANGL)=1040.554 | | E(DIHE)=2878.858 E(IMPR)=222.107 E(VDW )=1369.160 E(ELEC)=-24622.023 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=56.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13946.105 E(kin)=3524.973 temperature=200.367 | | Etotal =-17471.077 grad(E)=22.531 E(BOND)=1531.119 E(ANGL)=1041.559 | | E(DIHE)=2877.970 E(IMPR)=220.396 E(VDW )=1251.176 E(ELEC)=-24459.554 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=56.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.938 E(kin)=17.961 temperature=1.021 | | Etotal =21.386 grad(E)=0.131 E(BOND)=26.386 E(ANGL)=14.891 | | E(DIHE)=4.056 E(IMPR)=6.910 E(VDW )=47.518 E(ELEC)=65.658 | | E(HARM)=0.000 E(CDIH)=2.214 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13838.813 E(kin)=3551.313 temperature=201.864 | | Etotal =-17390.126 grad(E)=22.684 E(BOND)=1538.339 E(ANGL)=1052.961 | | E(DIHE)=2878.778 E(IMPR)=228.706 E(VDW )=1224.149 E(ELEC)=-24382.495 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=59.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.481 E(kin)=37.009 temperature=2.104 | | Etotal =115.399 grad(E)=0.247 E(BOND)=30.558 E(ANGL)=29.423 | | E(DIHE)=5.459 E(IMPR)=12.068 E(VDW )=47.623 E(ELEC)=104.828 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=5.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14071.055 E(kin)=3531.314 temperature=200.727 | | Etotal =-17602.369 grad(E)=22.355 E(BOND)=1508.938 E(ANGL)=1014.969 | | E(DIHE)=2896.595 E(IMPR)=222.439 E(VDW )=1262.127 E(ELEC)=-24578.068 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=61.496 | | 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)=-14025.779 E(kin)=3531.858 temperature=200.758 | | Etotal =-17557.637 grad(E)=22.376 E(BOND)=1522.976 E(ANGL)=1032.109 | | E(DIHE)=2877.112 E(IMPR)=225.367 E(VDW )=1318.797 E(ELEC)=-24605.470 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=61.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.820 E(kin)=19.583 temperature=1.113 | | Etotal =31.619 grad(E)=0.123 E(BOND)=25.173 E(ANGL)=15.042 | | E(DIHE)=7.367 E(IMPR)=9.420 E(VDW )=35.262 E(ELEC)=35.839 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13901.135 E(kin)=3544.828 temperature=201.495 | | Etotal =-17445.963 grad(E)=22.581 E(BOND)=1533.218 E(ANGL)=1046.010 | | E(DIHE)=2878.223 E(IMPR)=227.593 E(VDW )=1255.698 E(ELEC)=-24456.820 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=60.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.151 E(kin)=33.542 temperature=1.907 | | Etotal =124.285 grad(E)=0.259 E(BOND)=29.769 E(ANGL)=27.371 | | E(DIHE)=6.211 E(IMPR)=11.364 E(VDW )=62.587 E(ELEC)=137.122 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=6.401 | | 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 772387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14079.920 E(kin)=3506.240 temperature=199.302 | | Etotal =-17586.160 grad(E)=22.422 E(BOND)=1539.206 E(ANGL)=1011.485 | | E(DIHE)=2857.120 E(IMPR)=238.358 E(VDW )=1325.738 E(ELEC)=-24632.577 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=62.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14063.529 E(kin)=3519.112 temperature=200.034 | | Etotal =-17582.641 grad(E)=22.316 E(BOND)=1508.343 E(ANGL)=1028.935 | | E(DIHE)=2872.582 E(IMPR)=225.749 E(VDW )=1270.501 E(ELEC)=-24558.024 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=59.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.444 E(kin)=20.452 temperature=1.163 | | Etotal =23.436 grad(E)=0.172 E(BOND)=30.114 E(ANGL)=17.729 | | E(DIHE)=14.608 E(IMPR)=8.992 E(VDW )=26.544 E(ELEC)=35.835 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.219 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13941.733 E(kin)=3538.399 temperature=201.130 | | Etotal =-17480.132 grad(E)=22.515 E(BOND)=1526.999 E(ANGL)=1041.741 | | E(DIHE)=2876.813 E(IMPR)=227.132 E(VDW )=1259.399 E(ELEC)=-24482.121 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=60.403 | | 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)=147.961 E(kin)=32.747 temperature=1.861 | | Etotal =123.390 grad(E)=0.266 E(BOND)=31.739 E(ANGL)=26.365 | | E(DIHE)=9.394 E(IMPR)=10.850 E(VDW )=56.170 E(ELEC)=127.841 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.785 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.02313 -0.00767 0.01941 ang. mom. [amu A/ps] : -4521.34720-187487.49773-110868.27785 kin. ener. [Kcal/mol] : 0.34232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14460.507 E(kin)=3101.929 temperature=176.320 | | Etotal =-17562.436 grad(E)=22.496 E(BOND)=1517.754 E(ANGL)=1046.201 | | E(DIHE)=2857.120 E(IMPR)=248.818 E(VDW )=1325.738 E(ELEC)=-24632.577 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=62.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14946.069 E(kin)=3093.708 temperature=175.853 | | Etotal =-18039.776 grad(E)=21.297 E(BOND)=1453.071 E(ANGL)=916.326 | | E(DIHE)=2874.121 E(IMPR)=215.698 E(VDW )=1308.652 E(ELEC)=-24882.952 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=62.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14759.659 E(kin)=3138.006 temperature=178.371 | | Etotal =-17897.665 grad(E)=21.471 E(BOND)=1455.630 E(ANGL)=970.777 | | E(DIHE)=2863.617 E(IMPR)=219.345 E(VDW )=1287.333 E(ELEC)=-24764.829 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=59.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.128 E(kin)=34.122 temperature=1.940 | | Etotal =131.127 grad(E)=0.409 E(BOND)=29.044 E(ANGL)=27.560 | | E(DIHE)=6.518 E(IMPR)=12.892 E(VDW )=15.747 E(ELEC)=84.825 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15041.911 E(kin)=3083.291 temperature=175.261 | | Etotal =-18125.203 grad(E)=21.049 E(BOND)=1480.426 E(ANGL)=909.254 | | E(DIHE)=2870.364 E(IMPR)=218.615 E(VDW )=1419.071 E(ELEC)=-25090.371 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=58.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15006.737 E(kin)=3089.803 temperature=175.631 | | Etotal =-18096.540 grad(E)=21.058 E(BOND)=1434.252 E(ANGL)=936.345 | | E(DIHE)=2863.913 E(IMPR)=206.704 E(VDW )=1367.641 E(ELEC)=-24975.519 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=59.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.557 E(kin)=22.796 temperature=1.296 | | Etotal =26.902 grad(E)=0.254 E(BOND)=22.651 E(ANGL)=19.099 | | E(DIHE)=5.221 E(IMPR)=8.348 E(VDW )=36.290 E(ELEC)=60.574 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.124 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14883.198 E(kin)=3113.904 temperature=177.001 | | Etotal =-17997.103 grad(E)=21.265 E(BOND)=1444.941 E(ANGL)=953.561 | | E(DIHE)=2863.765 E(IMPR)=213.025 E(VDW )=1327.487 E(ELEC)=-24870.174 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=59.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.991 E(kin)=37.721 temperature=2.144 | | Etotal =137.284 grad(E)=0.398 E(BOND)=28.152 E(ANGL)=29.301 | | E(DIHE)=5.907 E(IMPR)=12.565 E(VDW )=48.937 E(ELEC)=128.568 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=3.342 | | 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 776704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15088.167 E(kin)=3086.976 temperature=175.470 | | Etotal =-18175.143 grad(E)=20.888 E(BOND)=1449.212 E(ANGL)=913.203 | | E(DIHE)=2881.232 E(IMPR)=206.515 E(VDW )=1378.620 E(ELEC)=-25068.612 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=55.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15068.665 E(kin)=3084.086 temperature=175.306 | | Etotal =-18152.750 grad(E)=20.964 E(BOND)=1429.726 E(ANGL)=919.956 | | E(DIHE)=2867.261 E(IMPR)=205.868 E(VDW )=1362.975 E(ELEC)=-25007.880 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=58.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.670 E(kin)=12.098 temperature=0.688 | | Etotal =15.019 grad(E)=0.104 E(BOND)=18.201 E(ANGL)=11.637 | | E(DIHE)=5.043 E(IMPR)=8.575 E(VDW )=29.912 E(ELEC)=40.990 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14945.020 E(kin)=3103.965 temperature=176.436 | | Etotal =-18048.985 grad(E)=21.164 E(BOND)=1439.869 E(ANGL)=942.359 | | E(DIHE)=2864.930 E(IMPR)=210.639 E(VDW )=1339.316 E(ELEC)=-24916.076 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=59.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.056 E(kin)=34.568 temperature=1.965 | | Etotal =134.251 grad(E)=0.360 E(BOND)=26.272 E(ANGL)=29.470 | | E(DIHE)=5.870 E(IMPR)=11.881 E(VDW )=46.633 E(ELEC)=125.674 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15070.604 E(kin)=3095.027 temperature=175.928 | | Etotal =-18165.631 grad(E)=20.810 E(BOND)=1435.996 E(ANGL)=935.405 | | E(DIHE)=2875.506 E(IMPR)=205.780 E(VDW )=1363.357 E(ELEC)=-25046.542 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=53.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15076.406 E(kin)=3076.857 temperature=174.895 | | Etotal =-18153.262 grad(E)=20.894 E(BOND)=1420.430 E(ANGL)=918.971 | | E(DIHE)=2881.208 E(IMPR)=208.469 E(VDW )=1344.110 E(ELEC)=-24994.148 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=59.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.303 E(kin)=17.735 temperature=1.008 | | Etotal =23.314 grad(E)=0.120 E(BOND)=23.502 E(ANGL)=16.329 | | E(DIHE)=5.118 E(IMPR)=6.874 E(VDW )=17.648 E(ELEC)=36.053 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=2.865 | | 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)=-14977.867 E(kin)=3097.188 temperature=176.051 | | Etotal =-18075.054 grad(E)=21.097 E(BOND)=1435.009 E(ANGL)=936.512 | | E(DIHE)=2869.000 E(IMPR)=210.097 E(VDW )=1340.515 E(ELEC)=-24935.594 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=59.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.083 E(kin)=33.356 temperature=1.896 | | Etotal =125.269 grad(E)=0.338 E(BOND)=26.956 E(ANGL)=28.646 | | E(DIHE)=9.059 E(IMPR)=10.889 E(VDW )=41.390 E(ELEC)=115.383 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=3.587 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.03100 -0.01355 -0.01934 ang. mom. [amu A/ps] : 32438.24316 -94894.71563-109936.57535 kin. ener. [Kcal/mol] : 0.53559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15469.239 E(kin)=2663.209 temperature=151.382 | | Etotal =-18132.448 grad(E)=20.960 E(BOND)=1425.568 E(ANGL)=969.240 | | E(DIHE)=2875.506 E(IMPR)=215.556 E(VDW )=1363.357 E(ELEC)=-25046.542 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=53.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15930.402 E(kin)=2679.497 temperature=152.308 | | Etotal =-18609.900 grad(E)=19.563 E(BOND)=1315.428 E(ANGL)=855.319 | | E(DIHE)=2872.819 E(IMPR)=179.295 E(VDW )=1366.754 E(ELEC)=-25264.987 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=54.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15752.137 E(kin)=2695.245 temperature=153.203 | | Etotal =-18447.382 grad(E)=20.004 E(BOND)=1345.964 E(ANGL)=876.233 | | E(DIHE)=2875.998 E(IMPR)=195.128 E(VDW )=1313.117 E(ELEC)=-25121.145 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=58.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.404 E(kin)=30.574 temperature=1.738 | | Etotal =119.123 grad(E)=0.287 E(BOND)=27.664 E(ANGL)=35.469 | | E(DIHE)=4.212 E(IMPR)=8.790 E(VDW )=30.231 E(ELEC)=72.852 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=2.610 | | 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 781281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16038.981 E(kin)=2640.321 temperature=150.081 | | Etotal =-18679.302 grad(E)=19.679 E(BOND)=1349.808 E(ANGL)=817.843 | | E(DIHE)=2874.588 E(IMPR)=199.438 E(VDW )=1507.562 E(ELEC)=-25493.369 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=55.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16004.690 E(kin)=2651.541 temperature=150.719 | | Etotal =-18656.231 grad(E)=19.580 E(BOND)=1326.948 E(ANGL)=833.898 | | E(DIHE)=2867.075 E(IMPR)=188.092 E(VDW )=1421.848 E(ELEC)=-25360.902 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=57.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.645 E(kin)=14.832 temperature=0.843 | | Etotal =30.805 grad(E)=0.128 E(BOND)=14.564 E(ANGL)=12.451 | | E(DIHE)=3.558 E(IMPR)=6.880 E(VDW )=48.039 E(ELEC)=71.303 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=3.030 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15878.413 E(kin)=2673.393 temperature=151.961 | | Etotal =-18551.807 grad(E)=19.792 E(BOND)=1336.456 E(ANGL)=855.066 | | E(DIHE)=2871.536 E(IMPR)=191.610 E(VDW )=1367.483 E(ELEC)=-25241.024 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=58.244 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.057 E(kin)=32.479 temperature=1.846 | | Etotal =135.919 grad(E)=0.307 E(BOND)=24.065 E(ANGL)=33.979 | | E(DIHE)=5.925 E(IMPR)=8.642 E(VDW )=67.576 E(ELEC)=139.881 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.890 | | 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 782034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16046.817 E(kin)=2645.073 temperature=150.351 | | Etotal =-18691.890 grad(E)=19.567 E(BOND)=1318.321 E(ANGL)=850.020 | | E(DIHE)=2874.982 E(IMPR)=177.275 E(VDW )=1444.186 E(ELEC)=-25428.032 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=62.022 | | 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)=-16053.706 E(kin)=2639.743 temperature=150.048 | | Etotal =-18693.449 grad(E)=19.508 E(BOND)=1332.156 E(ANGL)=837.872 | | E(DIHE)=2866.739 E(IMPR)=184.786 E(VDW )=1494.157 E(ELEC)=-25477.517 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=58.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.966 E(kin)=10.760 temperature=0.612 | | Etotal =11.228 grad(E)=0.112 E(BOND)=12.275 E(ANGL)=10.324 | | E(DIHE)=5.468 E(IMPR)=7.220 E(VDW )=26.152 E(ELEC)=32.107 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15936.844 E(kin)=2662.177 temperature=151.324 | | Etotal =-18599.021 grad(E)=19.697 E(BOND)=1335.023 E(ANGL)=849.335 | | E(DIHE)=2869.937 E(IMPR)=189.335 E(VDW )=1409.708 E(ELEC)=-25319.855 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=58.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.040 E(kin)=31.519 temperature=1.792 | | Etotal =129.678 grad(E)=0.292 E(BOND)=20.986 E(ANGL)=29.512 | | E(DIHE)=6.204 E(IMPR)=8.804 E(VDW )=82.693 E(ELEC)=160.676 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16066.079 E(kin)=2625.073 temperature=149.215 | | Etotal =-18691.152 grad(E)=19.688 E(BOND)=1320.979 E(ANGL)=846.656 | | E(DIHE)=2870.311 E(IMPR)=193.326 E(VDW )=1472.718 E(ELEC)=-25462.376 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=57.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16061.184 E(kin)=2641.195 temperature=150.131 | | Etotal =-18702.379 grad(E)=19.472 E(BOND)=1321.252 E(ANGL)=839.377 | | E(DIHE)=2869.345 E(IMPR)=187.985 E(VDW )=1451.580 E(ELEC)=-25439.246 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=58.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.078 E(kin)=14.466 temperature=0.822 | | Etotal =15.347 grad(E)=0.154 E(BOND)=10.701 E(ANGL)=13.582 | | E(DIHE)=3.656 E(IMPR)=9.737 E(VDW )=21.189 E(ELEC)=29.294 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15967.929 E(kin)=2656.931 temperature=151.025 | | Etotal =-18624.860 grad(E)=19.641 E(BOND)=1331.580 E(ANGL)=846.845 | | E(DIHE)=2869.789 E(IMPR)=188.998 E(VDW )=1420.176 E(ELEC)=-25349.703 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=58.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.509 E(kin)=29.664 temperature=1.686 | | Etotal =121.137 grad(E)=0.282 E(BOND)=19.862 E(ANGL)=26.794 | | E(DIHE)=5.681 E(IMPR)=9.065 E(VDW )=74.630 E(ELEC)=149.164 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.02805 0.00195 0.01186 ang. mom. [amu A/ps] : 8349.97110 77100.89867-197410.15330 kin. ener. [Kcal/mol] : 0.32849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16472.242 E(kin)=2181.006 temperature=123.973 | | Etotal =-18653.248 grad(E)=19.903 E(BOND)=1320.979 E(ANGL)=878.441 | | E(DIHE)=2870.311 E(IMPR)=199.446 E(VDW )=1472.718 E(ELEC)=-25462.376 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=57.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16945.254 E(kin)=2211.546 temperature=125.709 | | Etotal =-19156.801 grad(E)=18.007 E(BOND)=1212.097 E(ANGL)=746.504 | | E(DIHE)=2886.581 E(IMPR)=164.588 E(VDW )=1515.817 E(ELEC)=-25746.096 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=57.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16752.797 E(kin)=2256.692 temperature=128.275 | | Etotal =-19009.489 grad(E)=18.387 E(BOND)=1240.597 E(ANGL)=766.929 | | E(DIHE)=2875.304 E(IMPR)=173.853 E(VDW )=1470.138 E(ELEC)=-25602.483 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=58.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.172 E(kin)=33.957 temperature=1.930 | | Etotal =125.626 grad(E)=0.403 E(BOND)=21.835 E(ANGL)=38.459 | | E(DIHE)=5.090 E(IMPR)=9.950 E(VDW )=18.484 E(ELEC)=83.366 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17054.321 E(kin)=2233.375 temperature=126.950 | | Etotal =-19287.696 grad(E)=17.444 E(BOND)=1205.459 E(ANGL)=732.704 | | E(DIHE)=2876.657 E(IMPR)=154.145 E(VDW )=1609.840 E(ELEC)=-25930.521 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=55.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17002.928 E(kin)=2212.260 temperature=125.749 | | Etotal =-19215.188 grad(E)=17.893 E(BOND)=1224.378 E(ANGL)=742.241 | | E(DIHE)=2878.806 E(IMPR)=159.046 E(VDW )=1569.276 E(ELEC)=-25855.951 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=59.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.665 E(kin)=17.321 temperature=0.985 | | Etotal =37.178 grad(E)=0.240 E(BOND)=12.903 E(ANGL)=13.865 | | E(DIHE)=3.524 E(IMPR)=6.121 E(VDW )=29.349 E(ELEC)=61.276 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=3.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16877.862 E(kin)=2234.476 temperature=127.012 | | Etotal =-19112.338 grad(E)=18.140 E(BOND)=1232.488 E(ANGL)=754.585 | | E(DIHE)=2877.055 E(IMPR)=166.450 E(VDW )=1519.707 E(ELEC)=-25729.217 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=58.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.217 E(kin)=34.930 temperature=1.985 | | Etotal =138.420 grad(E)=0.414 E(BOND)=19.682 E(ANGL)=31.433 | | E(DIHE)=4.715 E(IMPR)=11.093 E(VDW )=55.304 E(ELEC)=146.335 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17079.015 E(kin)=2209.780 temperature=125.608 | | Etotal =-19288.794 grad(E)=17.849 E(BOND)=1200.703 E(ANGL)=723.120 | | E(DIHE)=2874.254 E(IMPR)=158.193 E(VDW )=1538.365 E(ELEC)=-25852.273 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=61.078 | | 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)=-17073.812 E(kin)=2202.285 temperature=125.182 | | Etotal =-19276.096 grad(E)=17.767 E(BOND)=1210.027 E(ANGL)=718.904 | | E(DIHE)=2872.581 E(IMPR)=161.784 E(VDW )=1555.928 E(ELEC)=-25862.573 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=59.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.235 E(kin)=14.693 temperature=0.835 | | Etotal =15.578 grad(E)=0.171 E(BOND)=12.831 E(ANGL)=14.464 | | E(DIHE)=3.189 E(IMPR)=5.938 E(VDW )=18.428 E(ELEC)=23.169 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16943.179 E(kin)=2223.746 temperature=126.402 | | Etotal =-19166.924 grad(E)=18.016 E(BOND)=1225.001 E(ANGL)=742.691 | | E(DIHE)=2875.564 E(IMPR)=164.894 E(VDW )=1531.781 E(ELEC)=-25773.669 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=58.967 | | 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)=161.567 E(kin)=33.401 temperature=1.899 | | Etotal =137.162 grad(E)=0.394 E(BOND)=20.622 E(ANGL)=31.802 | | E(DIHE)=4.760 E(IMPR)=9.931 E(VDW )=49.435 E(ELEC)=135.672 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=4.410 | | 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 788489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17076.997 E(kin)=2198.839 temperature=124.987 | | Etotal =-19275.835 grad(E)=17.820 E(BOND)=1191.987 E(ANGL)=751.926 | | E(DIHE)=2875.674 E(IMPR)=171.306 E(VDW )=1560.456 E(ELEC)=-25901.313 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17076.177 E(kin)=2198.626 temperature=124.974 | | Etotal =-19274.803 grad(E)=17.747 E(BOND)=1207.505 E(ANGL)=732.512 | | E(DIHE)=2874.688 E(IMPR)=161.985 E(VDW )=1547.800 E(ELEC)=-25865.298 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=58.700 | | 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)=5.267 E(kin)=11.655 temperature=0.663 | | Etotal =12.617 grad(E)=0.163 E(BOND)=14.357 E(ANGL)=15.876 | | E(DIHE)=1.954 E(IMPR)=6.580 E(VDW )=20.926 E(ELEC)=37.905 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=3.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16976.428 E(kin)=2217.466 temperature=126.045 | | Etotal =-19193.894 grad(E)=17.949 E(BOND)=1220.627 E(ANGL)=740.146 | | E(DIHE)=2875.345 E(IMPR)=164.167 E(VDW )=1535.785 E(ELEC)=-25796.576 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=58.901 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.332 E(kin)=31.448 temperature=1.788 | | Etotal =127.797 grad(E)=0.369 E(BOND)=20.685 E(ANGL)=28.999 | | E(DIHE)=4.253 E(IMPR)=9.294 E(VDW )=44.614 E(ELEC)=125.453 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=4.308 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.03397 -0.00375 -0.01905 ang. mom. [amu A/ps] : 55172.08116 88841.04532 -19346.25827 kin. ener. [Kcal/mol] : 0.53994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17501.037 E(kin)=1750.048 temperature=99.476 | | Etotal =-19251.084 grad(E)=17.944 E(BOND)=1191.987 E(ANGL)=776.677 | | E(DIHE)=2875.674 E(IMPR)=171.306 E(VDW )=1560.456 E(ELEC)=-25901.313 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17958.280 E(kin)=1763.394 temperature=100.235 | | Etotal =-19721.674 grad(E)=16.238 E(BOND)=1127.139 E(ANGL)=643.090 | | E(DIHE)=2869.078 E(IMPR)=141.810 E(VDW )=1638.292 E(ELEC)=-26209.680 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=59.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17788.319 E(kin)=1814.879 temperature=103.162 | | Etotal =-19603.198 grad(E)=16.465 E(BOND)=1129.642 E(ANGL)=675.042 | | E(DIHE)=2874.743 E(IMPR)=150.001 E(VDW )=1563.523 E(ELEC)=-26064.350 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=60.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.388 E(kin)=34.279 temperature=1.948 | | Etotal =123.302 grad(E)=0.427 E(BOND)=23.018 E(ANGL)=31.148 | | E(DIHE)=3.393 E(IMPR)=8.803 E(VDW )=27.527 E(ELEC)=87.398 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18038.425 E(kin)=1751.419 temperature=99.554 | | Etotal =-19789.844 grad(E)=16.027 E(BOND)=1126.611 E(ANGL)=639.678 | | E(DIHE)=2865.491 E(IMPR)=142.453 E(VDW )=1717.214 E(ELEC)=-26339.223 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=50.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17990.394 E(kin)=1768.691 temperature=100.536 | | Etotal =-19759.086 grad(E)=16.022 E(BOND)=1116.466 E(ANGL)=639.753 | | E(DIHE)=2863.294 E(IMPR)=142.105 E(VDW )=1693.483 E(ELEC)=-26280.357 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=58.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.759 E(kin)=16.253 temperature=0.924 | | Etotal =35.564 grad(E)=0.169 E(BOND)=15.793 E(ANGL)=13.304 | | E(DIHE)=4.219 E(IMPR)=5.093 E(VDW )=18.715 E(ELEC)=28.458 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=5.727 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17889.356 E(kin)=1791.785 temperature=101.849 | | Etotal =-19681.142 grad(E)=16.243 E(BOND)=1123.054 E(ANGL)=657.398 | | E(DIHE)=2869.018 E(IMPR)=146.053 E(VDW )=1628.503 E(ELEC)=-26172.354 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=59.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.672 E(kin)=35.397 temperature=2.012 | | Etotal =119.622 grad(E)=0.393 E(BOND)=20.810 E(ANGL)=29.747 | | E(DIHE)=6.887 E(IMPR)=8.204 E(VDW )=69.112 E(ELEC)=126.052 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18026.543 E(kin)=1770.865 temperature=100.660 | | Etotal =-19797.408 grad(E)=15.890 E(BOND)=1100.618 E(ANGL)=625.577 | | E(DIHE)=2876.308 E(IMPR)=141.018 E(VDW )=1709.424 E(ELEC)=-26312.641 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=53.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18047.150 E(kin)=1757.994 temperature=99.928 | | Etotal =-19805.144 grad(E)=15.901 E(BOND)=1111.659 E(ANGL)=637.893 | | E(DIHE)=2866.438 E(IMPR)=144.076 E(VDW )=1708.861 E(ELEC)=-26338.847 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=57.107 | | 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)=9.843 E(kin)=13.219 temperature=0.751 | | Etotal =16.462 grad(E)=0.084 E(BOND)=10.528 E(ANGL)=6.549 | | E(DIHE)=3.699 E(IMPR)=5.830 E(VDW )=11.319 E(ELEC)=16.037 | | E(HARM)=0.000 E(CDIH)=0.915 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)=-17941.954 E(kin)=1780.522 temperature=101.209 | | Etotal =-19722.476 grad(E)=16.129 E(BOND)=1119.256 E(ANGL)=650.896 | | E(DIHE)=2868.158 E(IMPR)=145.394 E(VDW )=1655.289 E(ELEC)=-26227.852 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=58.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.400 E(kin)=33.871 temperature=1.925 | | Etotal =114.223 grad(E)=0.363 E(BOND)=18.828 E(ANGL)=26.245 | | E(DIHE)=6.137 E(IMPR)=7.554 E(VDW )=68.279 E(ELEC)=129.763 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18005.393 E(kin)=1759.854 temperature=100.034 | | Etotal =-19765.247 grad(E)=15.842 E(BOND)=1121.341 E(ANGL)=653.327 | | E(DIHE)=2862.870 E(IMPR)=148.329 E(VDW )=1640.034 E(ELEC)=-26253.520 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18022.133 E(kin)=1756.337 temperature=99.834 | | Etotal =-19778.470 grad(E)=15.955 E(BOND)=1112.602 E(ANGL)=637.444 | | E(DIHE)=2869.071 E(IMPR)=144.162 E(VDW )=1634.403 E(ELEC)=-26240.691 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=57.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.755 E(kin)=11.436 temperature=0.650 | | Etotal =14.501 grad(E)=0.118 E(BOND)=15.141 E(ANGL)=14.145 | | E(DIHE)=5.354 E(IMPR)=6.199 E(VDW )=27.487 E(ELEC)=25.623 | | E(HARM)=0.000 E(CDIH)=0.837 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)=-17961.999 E(kin)=1774.475 temperature=100.865 | | Etotal =-19736.474 grad(E)=16.086 E(BOND)=1117.592 E(ANGL)=647.533 | | E(DIHE)=2868.386 E(IMPR)=145.086 E(VDW )=1650.068 E(ELEC)=-26231.061 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=58.473 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.509 E(kin)=31.667 temperature=1.800 | | Etotal =102.106 grad(E)=0.329 E(BOND)=18.207 E(ANGL)=24.506 | | E(DIHE)=5.964 E(IMPR)=7.259 E(VDW )=61.377 E(ELEC)=113.242 | | E(HARM)=0.000 E(CDIH)=1.139 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] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : -0.01405 0.00183 -0.00358 ang. mom. [amu A/ps] : 82360.61100 -85984.19270 -22349.39976 kin. ener. [Kcal/mol] : 0.07527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18417.474 E(kin)=1347.773 temperature=76.610 | | Etotal =-19765.247 grad(E)=15.842 E(BOND)=1121.341 E(ANGL)=653.327 | | E(DIHE)=2862.870 E(IMPR)=148.329 E(VDW )=1640.034 E(ELEC)=-26253.520 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18904.156 E(kin)=1349.563 temperature=76.712 | | Etotal =-20253.719 grad(E)=13.770 E(BOND)=1009.528 E(ANGL)=544.545 | | E(DIHE)=2861.279 E(IMPR)=118.869 E(VDW )=1671.054 E(ELEC)=-26520.638 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=54.644 | | 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)=-18735.908 E(kin)=1378.443 temperature=78.354 | | Etotal =-20114.351 grad(E)=14.255 E(BOND)=1022.303 E(ANGL)=559.620 | | E(DIHE)=2860.064 E(IMPR)=125.546 E(VDW )=1617.509 E(ELEC)=-26362.303 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=56.089 | | 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)=145.557 E(kin)=36.728 temperature=2.088 | | Etotal =115.454 grad(E)=0.426 E(BOND)=28.031 E(ANGL)=22.526 | | E(DIHE)=2.903 E(IMPR)=5.856 E(VDW )=24.584 E(ELEC)=81.613 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19007.453 E(kin)=1324.668 temperature=75.297 | | Etotal =-20332.121 grad(E)=13.450 E(BOND)=1022.527 E(ANGL)=510.122 | | E(DIHE)=2868.288 E(IMPR)=121.264 E(VDW )=1773.317 E(ELEC)=-26685.669 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=53.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18966.821 E(kin)=1331.424 temperature=75.681 | | Etotal =-20298.245 grad(E)=13.672 E(BOND)=1005.813 E(ANGL)=534.948 | | E(DIHE)=2863.677 E(IMPR)=122.387 E(VDW )=1743.996 E(ELEC)=-26632.118 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=56.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.892 E(kin)=11.637 temperature=0.661 | | Etotal =25.762 grad(E)=0.145 E(BOND)=22.323 E(ANGL)=10.524 | | E(DIHE)=2.801 E(IMPR)=3.818 E(VDW )=41.282 E(ELEC)=63.336 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18851.365 E(kin)=1354.934 temperature=77.017 | | Etotal =-20206.298 grad(E)=13.963 E(BOND)=1014.058 E(ANGL)=547.284 | | E(DIHE)=2861.870 E(IMPR)=123.967 E(VDW )=1680.752 E(ELEC)=-26497.210 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=56.379 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.925 E(kin)=35.985 temperature=2.045 | | Etotal =124.301 grad(E)=0.432 E(BOND)=26.646 E(ANGL)=21.477 | | E(DIHE)=3.376 E(IMPR)=5.190 E(VDW )=71.791 E(ELEC)=153.415 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18976.518 E(kin)=1334.134 temperature=75.835 | | Etotal =-20310.651 grad(E)=13.516 E(BOND)=1016.138 E(ANGL)=517.786 | | E(DIHE)=2867.015 E(IMPR)=117.820 E(VDW )=1709.533 E(ELEC)=-26600.871 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=55.554 | | 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)=-19001.382 E(kin)=1315.890 temperature=74.798 | | Etotal =-20317.272 grad(E)=13.590 E(BOND)=999.753 E(ANGL)=528.926 | | E(DIHE)=2865.011 E(IMPR)=120.256 E(VDW )=1727.645 E(ELEC)=-26622.209 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=57.493 | | 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)=14.417 E(kin)=10.386 temperature=0.590 | | Etotal =18.868 grad(E)=0.121 E(BOND)=20.558 E(ANGL)=13.376 | | E(DIHE)=3.427 E(IMPR)=3.949 E(VDW )=17.888 E(ELEC)=29.118 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18901.370 E(kin)=1341.919 temperature=76.277 | | Etotal =-20243.289 grad(E)=13.839 E(BOND)=1009.290 E(ANGL)=541.165 | | E(DIHE)=2862.917 E(IMPR)=122.730 E(VDW )=1696.383 E(ELEC)=-26538.876 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=56.751 | | 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)=145.872 E(kin)=35.185 temperature=2.000 | | Etotal =114.699 grad(E)=0.400 E(BOND)=25.684 E(ANGL)=21.025 | | E(DIHE)=3.702 E(IMPR)=5.120 E(VDW )=63.493 E(ELEC)=139.447 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18938.194 E(kin)=1303.657 temperature=74.103 | | Etotal =-20241.851 grad(E)=13.940 E(BOND)=1032.982 E(ANGL)=555.774 | | E(DIHE)=2863.961 E(IMPR)=121.755 E(VDW )=1660.993 E(ELEC)=-26540.188 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=55.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18962.747 E(kin)=1314.360 temperature=74.711 | | Etotal =-20277.107 grad(E)=13.698 E(BOND)=999.337 E(ANGL)=539.945 | | E(DIHE)=2863.996 E(IMPR)=120.802 E(VDW )=1654.171 E(ELEC)=-26521.353 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=59.983 | | 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)=13.550 E(kin)=9.548 temperature=0.543 | | Etotal =17.658 grad(E)=0.132 E(BOND)=20.270 E(ANGL)=9.999 | | E(DIHE)=1.339 E(IMPR)=4.193 E(VDW )=20.818 E(ELEC)=32.979 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18916.714 E(kin)=1335.029 temperature=75.886 | | Etotal =-20251.744 grad(E)=13.804 E(BOND)=1006.802 E(ANGL)=540.860 | | E(DIHE)=2863.187 E(IMPR)=122.248 E(VDW )=1685.830 E(ELEC)=-26534.496 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=57.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.272 E(kin)=33.071 temperature=1.880 | | Etotal =100.794 grad(E)=0.358 E(BOND)=24.820 E(ANGL)=18.889 | | E(DIHE)=3.309 E(IMPR)=4.975 E(VDW )=58.872 E(ELEC)=122.121 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.01071 -0.00377 0.01619 ang. mom. [amu A/ps] : 8466.04606 96213.74212 -80475.13977 kin. ener. [Kcal/mol] : 0.13791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19370.239 E(kin)=871.612 temperature=49.544 | | Etotal =-20241.851 grad(E)=13.940 E(BOND)=1032.982 E(ANGL)=555.774 | | E(DIHE)=2863.961 E(IMPR)=121.755 E(VDW )=1660.993 E(ELEC)=-26540.188 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=55.020 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19867.472 E(kin)=900.071 temperature=51.162 | | Etotal =-20767.543 grad(E)=11.402 E(BOND)=907.059 E(ANGL)=429.881 | | E(DIHE)=2855.760 E(IMPR)=100.094 E(VDW )=1729.217 E(ELEC)=-26851.205 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=55.253 | | 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)=-19688.441 E(kin)=940.495 temperature=53.460 | | Etotal =-20628.936 grad(E)=11.921 E(BOND)=911.041 E(ANGL)=461.646 | | E(DIHE)=2858.089 E(IMPR)=105.184 E(VDW )=1641.281 E(ELEC)=-26669.111 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=57.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.949 E(kin)=36.548 temperature=2.077 | | Etotal =123.620 grad(E)=0.544 E(BOND)=25.995 E(ANGL)=25.661 | | E(DIHE)=3.008 E(IMPR)=6.039 E(VDW )=39.795 E(ELEC)=101.790 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=4.207 | | 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 795351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19948.363 E(kin)=882.045 temperature=50.137 | | Etotal =-20830.408 grad(E)=11.004 E(BOND)=910.269 E(ANGL)=414.368 | | E(DIHE)=2860.309 E(IMPR)=104.229 E(VDW )=1795.033 E(ELEC)=-26974.229 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=54.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19912.283 E(kin)=888.761 temperature=50.519 | | Etotal =-20801.044 grad(E)=11.247 E(BOND)=893.741 E(ANGL)=432.411 | | E(DIHE)=2856.940 E(IMPR)=102.988 E(VDW )=1763.312 E(ELEC)=-26910.679 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=54.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.987 E(kin)=11.598 temperature=0.659 | | Etotal =25.106 grad(E)=0.182 E(BOND)=18.681 E(ANGL)=10.374 | | E(DIHE)=1.845 E(IMPR)=2.458 E(VDW )=16.292 E(ELEC)=35.980 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19800.362 E(kin)=914.628 temperature=51.989 | | Etotal =-20714.990 grad(E)=11.584 E(BOND)=902.391 E(ANGL)=447.028 | | E(DIHE)=2857.514 E(IMPR)=104.086 E(VDW )=1702.297 E(ELEC)=-26789.895 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=55.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.071 E(kin)=37.473 temperature=2.130 | | Etotal =123.941 grad(E)=0.527 E(BOND)=24.232 E(ANGL)=24.428 | | E(DIHE)=2.560 E(IMPR)=4.739 E(VDW )=68.172 E(ELEC)=142.887 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19948.326 E(kin)=884.447 temperature=50.274 | | Etotal =-20832.773 grad(E)=11.046 E(BOND)=894.339 E(ANGL)=432.315 | | E(DIHE)=2843.217 E(IMPR)=103.851 E(VDW )=1773.772 E(ELEC)=-26940.590 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=54.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19949.663 E(kin)=879.869 temperature=50.014 | | Etotal =-20829.533 grad(E)=11.125 E(BOND)=890.239 E(ANGL)=430.658 | | E(DIHE)=2851.592 E(IMPR)=102.193 E(VDW )=1789.315 E(ELEC)=-26954.138 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=54.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.746 E(kin)=9.338 temperature=0.531 | | Etotal =9.029 grad(E)=0.113 E(BOND)=18.686 E(ANGL)=7.118 | | E(DIHE)=4.436 E(IMPR)=3.464 E(VDW )=7.219 E(ELEC)=18.640 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.158 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19850.129 E(kin)=903.042 temperature=51.331 | | Etotal =-20753.171 grad(E)=11.431 E(BOND)=898.340 E(ANGL)=441.572 | | E(DIHE)=2855.540 E(IMPR)=103.455 E(VDW )=1731.303 E(ELEC)=-26844.642 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=55.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.585 E(kin)=35.124 temperature=1.997 | | Etotal =114.820 grad(E)=0.486 E(BOND)=23.252 E(ANGL)=21.778 | | E(DIHE)=4.327 E(IMPR)=4.446 E(VDW )=69.270 E(ELEC)=140.433 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19915.305 E(kin)=861.854 temperature=48.990 | | Etotal =-20777.159 grad(E)=11.446 E(BOND)=910.708 E(ANGL)=462.284 | | E(DIHE)=2847.708 E(IMPR)=101.943 E(VDW )=1762.772 E(ELEC)=-26922.081 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=54.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19931.395 E(kin)=875.279 temperature=49.753 | | Etotal =-20806.675 grad(E)=11.191 E(BOND)=891.320 E(ANGL)=436.045 | | E(DIHE)=2847.207 E(IMPR)=98.167 E(VDW )=1753.620 E(ELEC)=-26893.559 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=54.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.954 E(kin)=7.369 temperature=0.419 | | Etotal =11.269 grad(E)=0.111 E(BOND)=14.844 E(ANGL)=7.419 | | E(DIHE)=2.513 E(IMPR)=2.701 E(VDW )=8.379 E(ELEC)=16.081 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19870.446 E(kin)=896.101 temperature=50.936 | | Etotal =-20766.547 grad(E)=11.371 E(BOND)=896.585 E(ANGL)=440.190 | | E(DIHE)=2853.457 E(IMPR)=102.133 E(VDW )=1736.882 E(ELEC)=-26856.872 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=55.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.975 E(kin)=32.915 temperature=1.871 | | Etotal =102.256 grad(E)=0.437 E(BOND)=21.675 E(ANGL)=19.370 | | E(DIHE)=5.352 E(IMPR)=4.679 E(VDW )=60.907 E(ELEC)=123.711 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.786 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 SELRPN: 979 atoms have been selected out of 5902 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 SELRPN: 5902 atoms have been selected out of 5902 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 SELRPN: 10 atoms have been selected out of 5902 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 SELRPN: 7 atoms have been selected out of 5902 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 SELRPN: 12 atoms have been selected out of 5902 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 SELRPN: 5 atoms have been selected out of 5902 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 119 atoms have been selected out of 5902 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 SELRPN: 124 atoms have been selected out of 5902 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5902 atoms have been selected out of 5902 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17706 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00899 0.01715 -0.00110 ang. mom. [amu A/ps] : -28258.05480 22757.76967 15238.02757 kin. ener. [Kcal/mol] : 0.13263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20332.652 E(kin)=444.508 temperature=25.267 | | Etotal =-20777.159 grad(E)=11.446 E(BOND)=910.708 E(ANGL)=462.284 | | E(DIHE)=2847.708 E(IMPR)=101.943 E(VDW )=1762.772 E(ELEC)=-26922.081 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=54.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20824.789 E(kin)=461.348 temperature=26.224 | | Etotal =-21286.138 grad(E)=7.843 E(BOND)=804.818 E(ANGL)=340.492 | | E(DIHE)=2843.757 E(IMPR)=80.550 E(VDW )=1804.535 E(ELEC)=-27219.330 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=54.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20644.710 E(kin)=499.811 temperature=28.410 | | Etotal =-21144.522 grad(E)=8.644 E(BOND)=807.576 E(ANGL)=362.204 | | E(DIHE)=2847.596 E(IMPR)=81.536 E(VDW )=1755.654 E(ELEC)=-27058.351 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=53.898 | | 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 50 steps ----------------------- | E(kin)+E(total)=149.864 E(kin)=33.206 temperature=1.887 | | Etotal =123.725 grad(E)=0.763 E(BOND)=19.924 E(ANGL)=23.231 | | E(DIHE)=2.519 E(IMPR)=6.021 E(VDW )=20.229 E(ELEC)=91.197 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20891.498 E(kin)=441.572 temperature=25.100 | | Etotal =-21333.070 grad(E)=7.488 E(BOND)=801.463 E(ANGL)=322.148 | | E(DIHE)=2847.320 E(IMPR)=77.946 E(VDW )=1881.857 E(ELEC)=-27323.607 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=56.176 | | 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)=-20865.822 E(kin)=447.346 temperature=25.428 | | Etotal =-21313.168 grad(E)=7.741 E(BOND)=788.383 E(ANGL)=337.828 | | E(DIHE)=2846.776 E(IMPR)=79.120 E(VDW )=1852.482 E(ELEC)=-27277.296 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=54.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.090 E(kin)=9.171 temperature=0.521 | | Etotal =17.723 grad(E)=0.289 E(BOND)=12.882 E(ANGL)=7.650 | | E(DIHE)=1.631 E(IMPR)=2.223 E(VDW )=22.494 E(ELEC)=36.253 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=1.212 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20755.266 E(kin)=473.579 temperature=26.919 | | Etotal =-21228.845 grad(E)=8.193 E(BOND)=797.980 E(ANGL)=350.016 | | E(DIHE)=2847.186 E(IMPR)=80.328 E(VDW )=1804.068 E(ELEC)=-27167.824 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=54.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.674 E(kin)=35.798 temperature=2.035 | | Etotal =122.153 grad(E)=0.732 E(BOND)=19.328 E(ANGL)=21.158 | | E(DIHE)=2.162 E(IMPR)=4.697 E(VDW )=52.929 E(ELEC)=129.614 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.798 | | 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 800188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20892.215 E(kin)=442.368 temperature=25.145 | | Etotal =-21334.584 grad(E)=7.598 E(BOND)=787.532 E(ANGL)=334.400 | | E(DIHE)=2848.186 E(IMPR)=79.154 E(VDW )=1835.576 E(ELEC)=-27277.493 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=52.686 | | 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)=-20896.018 E(kin)=440.068 temperature=25.014 | | Etotal =-21336.086 grad(E)=7.617 E(BOND)=785.959 E(ANGL)=329.659 | | E(DIHE)=2849.549 E(IMPR)=78.572 E(VDW )=1856.183 E(ELEC)=-27294.719 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=53.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.888 E(kin)=5.878 temperature=0.334 | | Etotal =6.274 grad(E)=0.153 E(BOND)=11.239 E(ANGL)=5.163 | | E(DIHE)=0.883 E(IMPR)=1.939 E(VDW )=11.853 E(ELEC)=14.051 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20802.183 E(kin)=462.409 temperature=26.284 | | Etotal =-21264.592 grad(E)=8.001 E(BOND)=793.973 E(ANGL)=343.230 | | E(DIHE)=2847.973 E(IMPR)=79.742 E(VDW )=1821.440 E(ELEC)=-27210.122 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=54.022 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.947 E(kin)=33.398 temperature=1.898 | | Etotal =111.877 grad(E)=0.663 E(BOND)=17.979 E(ANGL)=19.985 | | E(DIHE)=2.149 E(IMPR)=4.080 E(VDW )=50.180 E(ELEC)=121.836 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20864.938 E(kin)=425.674 temperature=24.196 | | Etotal =-21290.612 grad(E)=7.996 E(BOND)=799.290 E(ANGL)=352.338 | | E(DIHE)=2847.769 E(IMPR)=79.278 E(VDW )=1808.019 E(ELEC)=-27239.353 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=56.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20882.264 E(kin)=436.268 temperature=24.798 | | Etotal =-21318.532 grad(E)=7.675 E(BOND)=784.985 E(ANGL)=341.275 | | E(DIHE)=2846.325 E(IMPR)=78.859 E(VDW )=1811.305 E(ELEC)=-27240.636 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=54.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.339 E(kin)=4.565 temperature=0.259 | | Etotal =10.849 grad(E)=0.130 E(BOND)=10.370 E(ANGL)=4.403 | | E(DIHE)=1.200 E(IMPR)=1.473 E(VDW )=9.941 E(ELEC)=14.993 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20822.203 E(kin)=455.873 temperature=25.913 | | Etotal =-21278.077 grad(E)=7.919 E(BOND)=791.726 E(ANGL)=342.741 | | E(DIHE)=2847.561 E(IMPR)=79.521 E(VDW )=1818.906 E(ELEC)=-27217.751 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=54.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.795 E(kin)=31.143 temperature=1.770 | | Etotal =99.811 grad(E)=0.595 E(BOND)=16.866 E(ANGL)=17.468 | | E(DIHE)=2.081 E(IMPR)=3.629 E(VDW )=43.960 E(ELEC)=106.601 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.495 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.61176 8.78306 22.27124 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17706 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21290.612 grad(E)=7.996 E(BOND)=799.290 E(ANGL)=352.338 | | E(DIHE)=2847.769 E(IMPR)=79.278 E(VDW )=1808.019 E(ELEC)=-27239.353 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=56.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21298.488 grad(E)=7.758 E(BOND)=795.561 E(ANGL)=348.864 | | E(DIHE)=2847.712 E(IMPR)=78.700 E(VDW )=1807.933 E(ELEC)=-27239.264 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=56.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21358.625 grad(E)=5.760 E(BOND)=766.100 E(ANGL)=322.806 | | E(DIHE)=2847.245 E(IMPR)=74.778 E(VDW )=1807.235 E(ELEC)=-27238.459 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=55.975 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21424.388 grad(E)=4.428 E(BOND)=724.023 E(ANGL)=298.954 | | E(DIHE)=2846.447 E(IMPR)=75.441 E(VDW )=1806.089 E(ELEC)=-27236.349 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=55.466 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21444.094 grad(E)=7.108 E(BOND)=699.230 E(ANGL)=290.244 | | E(DIHE)=2846.094 E(IMPR)=90.333 E(VDW )=1804.612 E(ELEC)=-27235.290 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=55.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21451.378 grad(E)=4.433 E(BOND)=705.409 E(ANGL)=292.544 | | E(DIHE)=2846.187 E(IMPR)=74.289 E(VDW )=1805.066 E(ELEC)=-27235.651 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=55.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21485.840 grad(E)=2.360 E(BOND)=690.102 E(ANGL)=282.211 | | E(DIHE)=2846.311 E(IMPR)=67.574 E(VDW )=1803.253 E(ELEC)=-27235.876 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=55.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21488.695 grad(E)=2.784 E(BOND)=688.763 E(ANGL)=280.210 | | E(DIHE)=2846.410 E(IMPR)=68.685 E(VDW )=1802.659 E(ELEC)=-27235.967 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=54.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.720 grad(E)=2.954 E(BOND)=685.190 E(ANGL)=276.738 | | E(DIHE)=2846.701 E(IMPR)=67.338 E(VDW )=1800.773 E(ELEC)=-27238.731 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=54.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.897 grad(E)=2.632 E(BOND)=685.331 E(ANGL)=276.926 | | E(DIHE)=2846.660 E(IMPR)=66.374 E(VDW )=1800.959 E(ELEC)=-27238.444 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=54.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.813 grad(E)=2.550 E(BOND)=682.097 E(ANGL)=273.984 | | E(DIHE)=2846.630 E(IMPR)=65.979 E(VDW )=1799.036 E(ELEC)=-27242.599 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=54.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.932 grad(E)=2.805 E(BOND)=682.013 E(ANGL)=273.825 | | E(DIHE)=2846.634 E(IMPR)=66.749 E(VDW )=1798.844 E(ELEC)=-27243.038 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=54.774 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21532.233 grad(E)=1.713 E(BOND)=680.479 E(ANGL)=270.260 | | E(DIHE)=2846.155 E(IMPR)=63.095 E(VDW )=1796.618 E(ELEC)=-27248.756 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=54.681 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21534.302 grad(E)=2.150 E(BOND)=681.702 E(ANGL)=269.713 | | E(DIHE)=2845.970 E(IMPR)=64.281 E(VDW )=1795.672 E(ELEC)=-27251.520 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=54.652 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21548.678 grad(E)=1.887 E(BOND)=680.251 E(ANGL)=265.818 | | E(DIHE)=2846.336 E(IMPR)=62.965 E(VDW )=1793.795 E(ELEC)=-27257.794 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=54.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21549.756 grad(E)=2.445 E(BOND)=681.172 E(ANGL)=265.283 | | E(DIHE)=2846.496 E(IMPR)=64.086 E(VDW )=1793.225 E(ELEC)=-27260.032 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=54.638 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21563.991 grad(E)=2.992 E(BOND)=683.601 E(ANGL)=262.326 | | E(DIHE)=2846.494 E(IMPR)=66.011 E(VDW )=1790.694 E(ELEC)=-27273.058 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=54.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21564.080 grad(E)=2.769 E(BOND)=683.214 E(ANGL)=262.389 | | E(DIHE)=2846.487 E(IMPR)=65.158 E(VDW )=1790.847 E(ELEC)=-27272.115 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=54.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.231 grad(E)=1.938 E(BOND)=685.542 E(ANGL)=261.464 | | E(DIHE)=2846.437 E(IMPR)=63.382 E(VDW )=1788.779 E(ELEC)=-27286.559 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=54.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21581.922 grad(E)=2.315 E(BOND)=687.101 E(ANGL)=261.971 | | E(DIHE)=2846.447 E(IMPR)=64.530 E(VDW )=1788.412 E(ELEC)=-27290.083 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=54.773 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21595.251 grad(E)=2.318 E(BOND)=688.597 E(ANGL)=261.658 | | E(DIHE)=2846.324 E(IMPR)=63.981 E(VDW )=1787.103 E(ELEC)=-27302.443 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=54.728 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.314 grad(E)=2.484 E(BOND)=688.982 E(ANGL)=261.747 | | E(DIHE)=2846.322 E(IMPR)=64.433 E(VDW )=1787.038 E(ELEC)=-27303.355 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=54.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.042 grad(E)=3.662 E(BOND)=693.403 E(ANGL)=262.014 | | E(DIHE)=2846.103 E(IMPR)=67.945 E(VDW )=1786.715 E(ELEC)=-27314.557 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=54.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21603.092 grad(E)=1.855 E(BOND)=690.426 E(ANGL)=261.314 | | E(DIHE)=2846.181 E(IMPR)=62.740 E(VDW )=1786.727 E(ELEC)=-27309.871 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=54.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21609.282 grad(E)=1.264 E(BOND)=689.584 E(ANGL)=260.327 | | E(DIHE)=2845.927 E(IMPR)=61.302 E(VDW )=1786.714 E(ELEC)=-27312.368 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=54.472 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.673 grad(E)=1.719 E(BOND)=689.790 E(ANGL)=260.094 | | E(DIHE)=2845.774 E(IMPR)=61.997 E(VDW )=1786.782 E(ELEC)=-27314.233 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=54.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.889 grad(E)=2.048 E(BOND)=688.031 E(ANGL)=258.805 | | E(DIHE)=2845.404 E(IMPR)=62.540 E(VDW )=1786.742 E(ELEC)=-27318.195 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=54.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.973 grad(E)=2.286 E(BOND)=687.974 E(ANGL)=258.754 | | E(DIHE)=2845.363 E(IMPR)=63.101 E(VDW )=1786.757 E(ELEC)=-27318.672 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=54.079 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.501 grad(E)=1.526 E(BOND)=687.053 E(ANGL)=258.522 | | E(DIHE)=2845.195 E(IMPR)=61.444 E(VDW )=1786.897 E(ELEC)=-27324.071 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=53.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.750 grad(E)=1.776 E(BOND)=687.177 E(ANGL)=258.719 | | E(DIHE)=2845.173 E(IMPR)=61.959 E(VDW )=1786.973 E(ELEC)=-27325.160 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=53.778 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.407 grad(E)=1.105 E(BOND)=685.857 E(ANGL)=258.102 | | E(DIHE)=2844.991 E(IMPR)=60.980 E(VDW )=1787.224 E(ELEC)=-27329.837 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=53.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.307 grad(E)=1.390 E(BOND)=686.415 E(ANGL)=258.430 | | E(DIHE)=2844.893 E(IMPR)=61.750 E(VDW )=1787.589 E(ELEC)=-27333.592 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=53.603 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.715 grad(E)=1.783 E(BOND)=684.884 E(ANGL)=257.250 | | E(DIHE)=2844.414 E(IMPR)=62.243 E(VDW )=1788.409 E(ELEC)=-27336.941 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=53.625 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.747 grad(E)=1.653 E(BOND)=684.881 E(ANGL)=257.259 | | E(DIHE)=2844.446 E(IMPR)=61.994 E(VDW )=1788.341 E(ELEC)=-27336.703 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=53.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.712 grad(E)=2.417 E(BOND)=684.179 E(ANGL)=256.798 | | E(DIHE)=2844.276 E(IMPR)=63.195 E(VDW )=1789.285 E(ELEC)=-27340.459 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=53.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21645.486 grad(E)=1.580 E(BOND)=684.168 E(ANGL)=256.779 | | E(DIHE)=2844.322 E(IMPR)=61.558 E(VDW )=1788.961 E(ELEC)=-27339.288 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=53.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.898 grad(E)=1.117 E(BOND)=683.416 E(ANGL)=256.268 | | E(DIHE)=2844.339 E(IMPR)=60.301 E(VDW )=1789.496 E(ELEC)=-27342.820 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=53.813 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.638 grad(E)=1.525 E(BOND)=683.933 E(ANGL)=256.566 | | E(DIHE)=2844.409 E(IMPR)=60.435 E(VDW )=1790.423 E(ELEC)=-27347.667 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21659.322 grad(E)=1.990 E(BOND)=686.449 E(ANGL)=256.807 | | E(DIHE)=2844.057 E(IMPR)=61.639 E(VDW )=1792.142 E(ELEC)=-27358.903 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=54.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21659.701 grad(E)=1.564 E(BOND)=685.618 E(ANGL)=256.528 | | E(DIHE)=2844.116 E(IMPR)=60.523 E(VDW )=1791.750 E(ELEC)=-27356.664 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=54.064 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.843 grad(E)=1.854 E(BOND)=687.621 E(ANGL)=256.438 | | E(DIHE)=2843.872 E(IMPR)=61.290 E(VDW )=1793.473 E(ELEC)=-27365.921 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=54.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.964 grad(E)=1.597 E(BOND)=687.180 E(ANGL)=256.337 | | E(DIHE)=2843.899 E(IMPR)=60.718 E(VDW )=1793.221 E(ELEC)=-27364.705 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=54.025 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.629 grad(E)=1.663 E(BOND)=688.117 E(ANGL)=255.616 | | E(DIHE)=2843.931 E(IMPR)=60.834 E(VDW )=1795.045 E(ELEC)=-27371.347 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=53.954 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.690 grad(E)=1.484 E(BOND)=687.913 E(ANGL)=255.623 | | E(DIHE)=2843.924 E(IMPR)=60.484 E(VDW )=1794.843 E(ELEC)=-27370.670 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=53.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.802 grad(E)=1.517 E(BOND)=687.904 E(ANGL)=254.481 | | E(DIHE)=2843.928 E(IMPR)=60.411 E(VDW )=1796.449 E(ELEC)=-27374.998 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=53.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.803 grad(E)=1.528 E(BOND)=687.910 E(ANGL)=254.477 | | E(DIHE)=2843.928 E(IMPR)=60.429 E(VDW )=1796.462 E(ELEC)=-27375.030 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=53.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.764 grad(E)=1.228 E(BOND)=688.313 E(ANGL)=253.824 | | E(DIHE)=2843.579 E(IMPR)=60.167 E(VDW )=1798.287 E(ELEC)=-27379.846 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=53.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.770 grad(E)=1.183 E(BOND)=688.267 E(ANGL)=253.828 | | E(DIHE)=2843.590 E(IMPR)=60.088 E(VDW )=1798.219 E(ELEC)=-27379.676 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=53.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.085 grad(E)=0.943 E(BOND)=688.086 E(ANGL)=253.864 | | E(DIHE)=2843.297 E(IMPR)=59.898 E(VDW )=1799.387 E(ELEC)=-27383.507 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=53.804 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21681.712 grad(E)=1.356 E(BOND)=688.415 E(ANGL)=254.191 | | E(DIHE)=2843.116 E(IMPR)=60.512 E(VDW )=1800.208 E(ELEC)=-27386.040 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=53.776 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.337 grad(E)=1.808 E(BOND)=688.183 E(ANGL)=255.247 | | E(DIHE)=2842.875 E(IMPR)=60.980 E(VDW )=1802.654 E(ELEC)=-27392.108 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=53.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21684.666 grad(E)=1.312 E(BOND)=688.088 E(ANGL)=254.876 | | E(DIHE)=2842.932 E(IMPR)=60.168 E(VDW )=1802.019 E(ELEC)=-27390.592 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=53.735 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.618 grad(E)=0.854 E(BOND)=686.599 E(ANGL)=254.915 | | E(DIHE)=2842.760 E(IMPR)=59.535 E(VDW )=1803.802 E(ELEC)=-27394.043 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=53.763 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21689.542 grad(E)=1.121 E(BOND)=686.130 E(ANGL)=255.419 | | E(DIHE)=2842.647 E(IMPR)=59.873 E(VDW )=1805.258 E(ELEC)=-27396.691 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=53.792 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.112 grad(E)=1.083 E(BOND)=684.250 E(ANGL)=254.115 | | E(DIHE)=2842.330 E(IMPR)=60.105 E(VDW )=1807.723 E(ELEC)=-27399.597 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=53.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.112 grad(E)=1.084 E(BOND)=684.249 E(ANGL)=254.115 | | E(DIHE)=2842.330 E(IMPR)=60.106 E(VDW )=1807.725 E(ELEC)=-27399.599 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=53.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.805 grad(E)=2.184 E(BOND)=683.971 E(ANGL)=253.413 | | E(DIHE)=2841.916 E(IMPR)=62.168 E(VDW )=1810.235 E(ELEC)=-27403.609 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=54.078 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21694.974 grad(E)=1.120 E(BOND)=683.852 E(ANGL)=253.564 | | E(DIHE)=2842.093 E(IMPR)=60.220 E(VDW )=1809.102 E(ELEC)=-27401.839 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=54.020 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.284 grad(E)=0.760 E(BOND)=684.117 E(ANGL)=253.415 | | E(DIHE)=2841.882 E(IMPR)=59.858 E(VDW )=1810.560 E(ELEC)=-27405.176 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=54.055 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21697.425 grad(E)=0.935 E(BOND)=684.347 E(ANGL)=253.470 | | E(DIHE)=2841.823 E(IMPR)=60.058 E(VDW )=1811.034 E(ELEC)=-27406.229 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=54.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.707 grad(E)=0.874 E(BOND)=684.818 E(ANGL)=253.484 | | E(DIHE)=2841.725 E(IMPR)=59.906 E(VDW )=1812.518 E(ELEC)=-27410.206 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=54.060 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21699.998 grad(E)=1.228 E(BOND)=685.275 E(ANGL)=253.639 | | E(DIHE)=2841.684 E(IMPR)=60.285 E(VDW )=1813.291 E(ELEC)=-27412.217 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=54.058 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.090 grad(E)=1.210 E(BOND)=686.411 E(ANGL)=253.539 | | E(DIHE)=2841.698 E(IMPR)=60.279 E(VDW )=1815.667 E(ELEC)=-27417.735 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=54.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.166 grad(E)=1.001 E(BOND)=686.167 E(ANGL)=253.504 | | E(DIHE)=2841.694 E(IMPR)=60.007 E(VDW )=1815.284 E(ELEC)=-27416.869 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=54.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.354 grad(E)=0.668 E(BOND)=686.082 E(ANGL)=252.653 | | E(DIHE)=2841.877 E(IMPR)=59.628 E(VDW )=1816.625 E(ELEC)=-27419.280 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=54.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.180 grad(E)=0.868 E(BOND)=686.536 E(ANGL)=252.091 | | E(DIHE)=2842.105 E(IMPR)=59.754 E(VDW )=1818.152 E(ELEC)=-27421.921 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=53.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21707.271 grad(E)=1.070 E(BOND)=687.074 E(ANGL)=251.762 | | E(DIHE)=2841.938 E(IMPR)=59.786 E(VDW )=1820.575 E(ELEC)=-27426.338 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=53.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.285 grad(E)=0.989 E(BOND)=686.991 E(ANGL)=251.761 | | E(DIHE)=2841.947 E(IMPR)=59.693 E(VDW )=1820.391 E(ELEC)=-27426.011 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=53.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.085 grad(E)=1.143 E(BOND)=688.132 E(ANGL)=251.763 | | E(DIHE)=2841.871 E(IMPR)=59.611 E(VDW )=1822.815 E(ELEC)=-27431.013 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=53.652 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21709.124 grad(E)=0.991 E(BOND)=687.932 E(ANGL)=251.728 | | E(DIHE)=2841.879 E(IMPR)=59.457 E(VDW )=1822.503 E(ELEC)=-27430.383 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=53.675 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.074 grad(E)=0.924 E(BOND)=688.920 E(ANGL)=251.458 | | E(DIHE)=2841.981 E(IMPR)=59.508 E(VDW )=1824.624 E(ELEC)=-27435.198 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=53.535 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.081 grad(E)=0.981 E(BOND)=689.008 E(ANGL)=251.458 | | E(DIHE)=2841.990 E(IMPR)=59.582 E(VDW )=1824.763 E(ELEC)=-27435.506 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=53.527 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.814 grad(E)=1.066 E(BOND)=689.534 E(ANGL)=250.763 | | E(DIHE)=2842.038 E(IMPR)=60.034 E(VDW )=1826.938 E(ELEC)=-27439.649 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=53.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21712.832 grad(E)=0.966 E(BOND)=689.452 E(ANGL)=250.801 | | E(DIHE)=2842.033 E(IMPR)=59.886 E(VDW )=1826.737 E(ELEC)=-27439.275 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=53.402 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.746 grad(E)=0.739 E(BOND)=689.182 E(ANGL)=250.137 | | E(DIHE)=2841.999 E(IMPR)=59.701 E(VDW )=1828.598 E(ELEC)=-27441.795 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=53.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.780 grad(E)=0.839 E(BOND)=689.203 E(ANGL)=250.077 | | E(DIHE)=2841.998 E(IMPR)=59.812 E(VDW )=1828.888 E(ELEC)=-27442.176 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=53.270 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.621 grad(E)=0.753 E(BOND)=688.298 E(ANGL)=249.910 | | E(DIHE)=2841.847 E(IMPR)=59.694 E(VDW )=1830.542 E(ELEC)=-27444.198 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=53.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.744 grad(E)=0.964 E(BOND)=688.138 E(ANGL)=249.940 | | E(DIHE)=2841.801 E(IMPR)=59.894 E(VDW )=1831.108 E(ELEC)=-27444.869 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=53.133 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21717.755 grad(E)=1.273 E(BOND)=687.884 E(ANGL)=250.337 | | E(DIHE)=2841.680 E(IMPR)=60.269 E(VDW )=1833.476 E(ELEC)=-27448.581 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=53.039 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21718.066 grad(E)=0.798 E(BOND)=687.859 E(ANGL)=250.140 | | E(DIHE)=2841.714 E(IMPR)=59.704 E(VDW )=1832.690 E(ELEC)=-27447.371 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=53.068 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.434 grad(E)=0.541 E(BOND)=687.829 E(ANGL)=250.264 | | E(DIHE)=2841.754 E(IMPR)=59.342 E(VDW )=1833.840 E(ELEC)=-27449.713 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=53.058 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.917 grad(E)=0.727 E(BOND)=688.104 E(ANGL)=250.600 | | E(DIHE)=2841.804 E(IMPR)=59.341 E(VDW )=1835.070 E(ELEC)=-27452.154 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=53.051 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21721.325 grad(E)=1.020 E(BOND)=687.890 E(ANGL)=250.564 | | E(DIHE)=2841.760 E(IMPR)=59.504 E(VDW )=1837.037 E(ELEC)=-27455.389 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=53.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21721.336 grad(E)=0.938 E(BOND)=687.879 E(ANGL)=250.550 | | E(DIHE)=2841.763 E(IMPR)=59.419 E(VDW )=1836.879 E(ELEC)=-27455.134 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=53.034 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.565 grad(E)=0.936 E(BOND)=687.583 E(ANGL)=250.463 | | E(DIHE)=2841.596 E(IMPR)=59.488 E(VDW )=1838.736 E(ELEC)=-27457.670 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=53.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21722.587 grad(E)=0.818 E(BOND)=687.588 E(ANGL)=250.454 | | E(DIHE)=2841.615 E(IMPR)=59.369 E(VDW )=1838.514 E(ELEC)=-27457.372 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=53.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.999 grad(E)=0.550 E(BOND)=687.264 E(ANGL)=250.253 | | E(DIHE)=2841.418 E(IMPR)=59.220 E(VDW )=1839.755 E(ELEC)=-27459.064 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=52.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21724.426 grad(E)=0.741 E(BOND)=687.215 E(ANGL)=250.230 | | E(DIHE)=2841.249 E(IMPR)=59.494 E(VDW )=1840.938 E(ELEC)=-27460.632 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=52.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21726.168 grad(E)=0.645 E(BOND)=688.116 E(ANGL)=250.213 | | E(DIHE)=2841.151 E(IMPR)=59.404 E(VDW )=1842.852 E(ELEC)=-27464.978 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=52.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.209 grad(E)=0.749 E(BOND)=688.364 E(ANGL)=250.266 | | E(DIHE)=2841.139 E(IMPR)=59.500 E(VDW )=1843.206 E(ELEC)=-27465.760 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=52.926 | | 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= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21726.898 grad(E)=1.453 E(BOND)=689.944 E(ANGL)=250.338 | | E(DIHE)=2841.223 E(IMPR)=60.485 E(VDW )=1845.361 E(ELEC)=-27471.339 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=52.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21727.314 grad(E)=0.854 E(BOND)=689.225 E(ANGL)=250.234 | | E(DIHE)=2841.187 E(IMPR)=59.654 E(VDW )=1844.529 E(ELEC)=-27469.222 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=52.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.630 grad(E)=0.573 E(BOND)=689.863 E(ANGL)=250.054 | | E(DIHE)=2841.125 E(IMPR)=59.633 E(VDW )=1845.783 E(ELEC)=-27472.170 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=52.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.680 grad(E)=0.679 E(BOND)=690.085 E(ANGL)=250.053 | | E(DIHE)=2841.114 E(IMPR)=59.762 E(VDW )=1846.085 E(ELEC)=-27472.863 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=52.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.894 grad(E)=0.544 E(BOND)=689.787 E(ANGL)=249.601 | | E(DIHE)=2841.027 E(IMPR)=59.615 E(VDW )=1847.047 E(ELEC)=-27474.064 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=52.934 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.138 grad(E)=0.791 E(BOND)=689.762 E(ANGL)=249.402 | | E(DIHE)=2840.977 E(IMPR)=59.775 E(VDW )=1847.728 E(ELEC)=-27474.890 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=52.937 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21731.062 grad(E)=1.164 E(BOND)=689.569 E(ANGL)=248.829 | | E(DIHE)=2840.964 E(IMPR)=60.183 E(VDW )=1849.371 E(ELEC)=-27477.182 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=52.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21731.205 grad(E)=0.825 E(BOND)=689.558 E(ANGL)=248.941 | | E(DIHE)=2840.966 E(IMPR)=59.801 E(VDW )=1848.923 E(ELEC)=-27476.571 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=52.947 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.540 grad(E)=0.624 E(BOND)=689.541 E(ANGL)=248.633 | | E(DIHE)=2841.036 E(IMPR)=59.650 E(VDW )=1850.119 E(ELEC)=-27478.757 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=52.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.629 grad(E)=0.785 E(BOND)=689.628 E(ANGL)=248.592 | | E(DIHE)=2841.065 E(IMPR)=59.779 E(VDW )=1850.528 E(ELEC)=-27479.484 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=52.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.695 grad(E)=0.885 E(BOND)=689.850 E(ANGL)=248.838 | | E(DIHE)=2841.089 E(IMPR)=59.651 E(VDW )=1851.966 E(ELEC)=-27482.340 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=52.971 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21733.728 grad(E)=0.745 E(BOND)=689.782 E(ANGL)=248.780 | | E(DIHE)=2841.085 E(IMPR)=59.545 E(VDW )=1851.750 E(ELEC)=-27481.920 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=52.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.943 grad(E)=0.531 E(BOND)=689.672 E(ANGL)=249.037 | | E(DIHE)=2840.941 E(IMPR)=59.251 E(VDW )=1852.763 E(ELEC)=-27483.809 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=52.973 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21735.011 grad(E)=0.652 E(BOND)=689.726 E(ANGL)=249.164 | | E(DIHE)=2840.903 E(IMPR)=59.303 E(VDW )=1853.072 E(ELEC)=-27484.369 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=52.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21736.227 grad(E)=0.527 E(BOND)=689.115 E(ANGL)=248.786 | | E(DIHE)=2840.850 E(IMPR)=59.111 E(VDW )=1854.023 E(ELEC)=-27485.378 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=53.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.299 grad(E)=0.660 E(BOND)=689.011 E(ANGL)=248.728 | | E(DIHE)=2840.842 E(IMPR)=59.191 E(VDW )=1854.324 E(ELEC)=-27485.688 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=53.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21737.141 grad(E)=1.099 E(BOND)=688.599 E(ANGL)=248.019 | | E(DIHE)=2840.854 E(IMPR)=59.764 E(VDW )=1855.608 E(ELEC)=-27487.398 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=53.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-21737.255 grad(E)=0.799 E(BOND)=688.636 E(ANGL)=248.155 | | E(DIHE)=2840.850 E(IMPR)=59.413 E(VDW )=1855.272 E(ELEC)=-27486.961 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=53.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.307 grad(E)=0.570 E(BOND)=688.799 E(ANGL)=247.838 | | E(DIHE)=2840.789 E(IMPR)=59.468 E(VDW )=1856.288 E(ELEC)=-27488.869 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=53.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21738.318 grad(E)=0.627 E(BOND)=688.842 E(ANGL)=247.818 | | E(DIHE)=2840.783 E(IMPR)=59.534 E(VDW )=1856.402 E(ELEC)=-27489.079 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=53.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.271 grad(E)=0.503 E(BOND)=689.290 E(ANGL)=248.007 | | E(DIHE)=2840.729 E(IMPR)=59.438 E(VDW )=1857.162 E(ELEC)=-27491.188 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=53.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21739.526 grad(E)=0.762 E(BOND)=689.831 E(ANGL)=248.285 | | E(DIHE)=2840.689 E(IMPR)=59.598 E(VDW )=1857.820 E(ELEC)=-27492.978 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=53.120 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.114 grad(E)=1.100 E(BOND)=690.795 E(ANGL)=248.505 | | E(DIHE)=2840.682 E(IMPR)=59.818 E(VDW )=1859.306 E(ELEC)=-27496.434 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=53.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21740.325 grad(E)=0.679 E(BOND)=690.409 E(ANGL)=248.390 | | E(DIHE)=2840.682 E(IMPR)=59.445 E(VDW )=1858.796 E(ELEC)=-27495.264 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=53.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.276 grad(E)=0.455 E(BOND)=690.373 E(ANGL)=247.955 | | E(DIHE)=2840.700 E(IMPR)=59.202 E(VDW )=1859.646 E(ELEC)=-27496.456 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.592 grad(E)=0.605 E(BOND)=690.544 E(ANGL)=247.665 | | E(DIHE)=2840.725 E(IMPR)=59.189 E(VDW )=1860.509 E(ELEC)=-27497.638 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=53.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21742.717 grad(E)=0.594 E(BOND)=690.205 E(ANGL)=247.168 | | E(DIHE)=2840.720 E(IMPR)=59.123 E(VDW )=1861.986 E(ELEC)=-27499.314 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=53.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21742.733 grad(E)=0.668 E(BOND)=690.198 E(ANGL)=247.125 | | E(DIHE)=2840.720 E(IMPR)=59.180 E(VDW )=1862.187 E(ELEC)=-27499.537 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=53.183 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21743.425 grad(E)=1.038 E(BOND)=690.384 E(ANGL)=247.270 | | E(DIHE)=2840.615 E(IMPR)=59.490 E(VDW )=1863.931 E(ELEC)=-27502.449 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=53.210 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21743.552 grad(E)=0.721 E(BOND)=690.271 E(ANGL)=247.191 | | E(DIHE)=2840.643 E(IMPR)=59.191 E(VDW )=1863.434 E(ELEC)=-27501.630 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=53.202 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.533 grad(E)=0.543 E(BOND)=690.607 E(ANGL)=247.485 | | E(DIHE)=2840.604 E(IMPR)=58.998 E(VDW )=1864.720 E(ELEC)=-27504.274 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=53.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21744.573 grad(E)=0.653 E(BOND)=690.738 E(ANGL)=247.588 | | E(DIHE)=2840.596 E(IMPR)=59.065 E(VDW )=1865.043 E(ELEC)=-27504.927 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=53.216 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.551 grad(E)=0.618 E(BOND)=690.923 E(ANGL)=247.579 | | E(DIHE)=2840.622 E(IMPR)=58.974 E(VDW )=1866.392 E(ELEC)=-27507.383 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=53.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21745.579 grad(E)=0.731 E(BOND)=690.999 E(ANGL)=247.604 | | E(DIHE)=2840.629 E(IMPR)=59.048 E(VDW )=1866.667 E(ELEC)=-27507.875 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=53.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.415 grad(E)=0.742 E(BOND)=690.914 E(ANGL)=247.422 | | E(DIHE)=2840.719 E(IMPR)=58.944 E(VDW )=1868.287 E(ELEC)=-27509.975 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=53.116 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.440 grad(E)=0.626 E(BOND)=690.898 E(ANGL)=247.429 | | E(DIHE)=2840.705 E(IMPR)=58.867 E(VDW )=1868.049 E(ELEC)=-27509.672 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=53.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21747.263 grad(E)=0.482 E(BOND)=690.428 E(ANGL)=247.336 | | E(DIHE)=2840.705 E(IMPR)=58.634 E(VDW )=1869.025 E(ELEC)=-27510.515 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=53.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.343 grad(E)=0.633 E(BOND)=690.303 E(ANGL)=247.342 | | E(DIHE)=2840.707 E(IMPR)=58.669 E(VDW )=1869.443 E(ELEC)=-27510.869 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=53.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.041 grad(E)=0.756 E(BOND)=690.107 E(ANGL)=247.521 | | E(DIHE)=2840.571 E(IMPR)=58.891 E(VDW )=1870.705 E(ELEC)=-27512.749 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=52.913 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.079 grad(E)=0.605 E(BOND)=690.111 E(ANGL)=247.467 | | E(DIHE)=2840.595 E(IMPR)=58.740 E(VDW )=1870.468 E(ELEC)=-27512.402 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=52.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21748.958 grad(E)=0.429 E(BOND)=690.327 E(ANGL)=247.645 | | E(DIHE)=2840.543 E(IMPR)=58.719 E(VDW )=1871.381 E(ELEC)=-27514.517 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=52.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21749.045 grad(E)=0.556 E(BOND)=690.503 E(ANGL)=247.781 | | E(DIHE)=2840.524 E(IMPR)=58.836 E(VDW )=1871.778 E(ELEC)=-27515.421 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=52.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21749.992 grad(E)=0.536 E(BOND)=690.805 E(ANGL)=247.675 | | E(DIHE)=2840.528 E(IMPR)=59.053 E(VDW )=1872.908 E(ELEC)=-27517.891 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=52.856 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21750.018 grad(E)=0.631 E(BOND)=690.911 E(ANGL)=247.684 | | E(DIHE)=2840.531 E(IMPR)=59.168 E(VDW )=1873.133 E(ELEC)=-27518.375 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=52.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21750.416 grad(E)=1.108 E(BOND)=690.936 E(ANGL)=247.411 | | E(DIHE)=2840.567 E(IMPR)=59.708 E(VDW )=1874.456 E(ELEC)=-27520.348 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21750.629 grad(E)=0.656 E(BOND)=690.873 E(ANGL)=247.474 | | E(DIHE)=2840.553 E(IMPR)=59.251 E(VDW )=1873.960 E(ELEC)=-27519.618 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=52.858 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.450 grad(E)=0.424 E(BOND)=690.640 E(ANGL)=247.244 | | E(DIHE)=2840.538 E(IMPR)=59.035 E(VDW )=1874.753 E(ELEC)=-27520.486 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=52.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.558 grad(E)=0.547 E(BOND)=690.608 E(ANGL)=247.184 | | E(DIHE)=2840.535 E(IMPR)=59.073 E(VDW )=1875.171 E(ELEC)=-27520.934 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=52.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.365 grad(E)=0.496 E(BOND)=690.779 E(ANGL)=247.292 | | E(DIHE)=2840.380 E(IMPR)=58.886 E(VDW )=1875.961 E(ELEC)=-27522.520 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=52.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21752.420 grad(E)=0.636 E(BOND)=690.899 E(ANGL)=247.368 | | E(DIHE)=2840.331 E(IMPR)=58.925 E(VDW )=1876.231 E(ELEC)=-27523.051 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=52.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.884 grad(E)=0.873 E(BOND)=691.641 E(ANGL)=247.909 | | E(DIHE)=2840.200 E(IMPR)=58.953 E(VDW )=1877.286 E(ELEC)=-27525.802 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=52.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21753.009 grad(E)=0.563 E(BOND)=691.364 E(ANGL)=247.708 | | E(DIHE)=2840.240 E(IMPR)=58.754 E(VDW )=1876.949 E(ELEC)=-27524.935 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=52.876 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.690 grad(E)=0.377 E(BOND)=691.635 E(ANGL)=247.906 | | E(DIHE)=2840.214 E(IMPR)=58.628 E(VDW )=1877.498 E(ELEC)=-27526.451 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=52.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21753.891 grad(E)=0.504 E(BOND)=692.029 E(ANGL)=248.177 | | E(DIHE)=2840.195 E(IMPR)=58.664 E(VDW )=1878.009 E(ELEC)=-27527.832 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=52.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21754.711 grad(E)=0.502 E(BOND)=691.872 E(ANGL)=247.843 | | E(DIHE)=2840.223 E(IMPR)=58.672 E(VDW )=1878.843 E(ELEC)=-27528.985 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=52.882 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21754.732 grad(E)=0.589 E(BOND)=691.884 E(ANGL)=247.806 | | E(DIHE)=2840.229 E(IMPR)=58.729 E(VDW )=1879.004 E(ELEC)=-27529.202 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=52.882 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21755.155 grad(E)=0.942 E(BOND)=691.588 E(ANGL)=247.463 | | E(DIHE)=2840.178 E(IMPR)=59.043 E(VDW )=1879.997 E(ELEC)=-27530.288 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=52.891 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21755.294 grad(E)=0.598 E(BOND)=691.643 E(ANGL)=247.547 | | E(DIHE)=2840.194 E(IMPR)=58.742 E(VDW )=1879.663 E(ELEC)=-27529.929 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=52.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21755.992 grad(E)=0.449 E(BOND)=691.438 E(ANGL)=247.442 | | E(DIHE)=2840.125 E(IMPR)=58.610 E(VDW )=1880.357 E(ELEC)=-27530.852 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=52.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.036 grad(E)=0.562 E(BOND)=691.422 E(ANGL)=247.440 | | E(DIHE)=2840.104 E(IMPR)=58.657 E(VDW )=1880.585 E(ELEC)=-27531.147 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=52.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21756.590 grad(E)=0.643 E(BOND)=691.577 E(ANGL)=247.568 | | E(DIHE)=2840.118 E(IMPR)=58.629 E(VDW )=1881.411 E(ELEC)=-27532.816 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=52.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21756.603 grad(E)=0.552 E(BOND)=691.541 E(ANGL)=247.540 | | E(DIHE)=2840.116 E(IMPR)=58.574 E(VDW )=1881.299 E(ELEC)=-27532.594 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=52.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.314 grad(E)=0.384 E(BOND)=691.738 E(ANGL)=247.619 | | E(DIHE)=2840.149 E(IMPR)=58.543 E(VDW )=1881.928 E(ELEC)=-27534.197 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=52.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.382 grad(E)=0.493 E(BOND)=691.890 E(ANGL)=247.698 | | E(DIHE)=2840.165 E(IMPR)=58.630 E(VDW )=1882.195 E(ELEC)=-27534.864 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=52.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.089 grad(E)=0.459 E(BOND)=691.759 E(ANGL)=247.331 | | E(DIHE)=2840.197 E(IMPR)=58.648 E(VDW )=1882.700 E(ELEC)=-27535.699 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=52.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21758.105 grad(E)=0.531 E(BOND)=691.766 E(ANGL)=247.287 | | E(DIHE)=2840.203 E(IMPR)=58.703 E(VDW )=1882.789 E(ELEC)=-27535.842 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=52.994 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.567 grad(E)=0.799 E(BOND)=691.620 E(ANGL)=246.806 | | E(DIHE)=2840.166 E(IMPR)=58.800 E(VDW )=1883.371 E(ELEC)=-27536.413 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=53.011 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21758.636 grad(E)=0.570 E(BOND)=691.622 E(ANGL)=246.909 | | E(DIHE)=2840.175 E(IMPR)=58.651 E(VDW )=1883.214 E(ELEC)=-27536.263 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=53.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.233 grad(E)=0.429 E(BOND)=691.711 E(ANGL)=246.684 | | E(DIHE)=2840.120 E(IMPR)=58.570 E(VDW )=1883.615 E(ELEC)=-27537.033 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=53.010 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21759.243 grad(E)=0.483 E(BOND)=691.740 E(ANGL)=246.663 | | E(DIHE)=2840.113 E(IMPR)=58.602 E(VDW )=1883.673 E(ELEC)=-27537.142 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=53.010 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.828 grad(E)=0.389 E(BOND)=692.150 E(ANGL)=246.863 | | E(DIHE)=2840.148 E(IMPR)=58.476 E(VDW )=1883.948 E(ELEC)=-27538.499 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=53.010 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21759.908 grad(E)=0.537 E(BOND)=692.438 E(ANGL)=247.014 | | E(DIHE)=2840.168 E(IMPR)=58.511 E(VDW )=1884.098 E(ELEC)=-27539.218 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=53.011 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21760.178 grad(E)=0.898 E(BOND)=693.089 E(ANGL)=247.419 | | E(DIHE)=2840.166 E(IMPR)=58.737 E(VDW )=1884.479 E(ELEC)=-27541.130 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=52.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21760.326 grad(E)=0.526 E(BOND)=692.811 E(ANGL)=247.244 | | E(DIHE)=2840.166 E(IMPR)=58.471 E(VDW )=1884.334 E(ELEC)=-27540.419 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=53.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21760.888 grad(E)=0.343 E(BOND)=692.862 E(ANGL)=247.297 | | E(DIHE)=2840.097 E(IMPR)=58.438 E(VDW )=1884.530 E(ELEC)=-27541.174 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=52.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.009 grad(E)=0.446 E(BOND)=692.996 E(ANGL)=247.396 | | E(DIHE)=2840.050 E(IMPR)=58.528 E(VDW )=1884.678 E(ELEC)=-27541.719 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=52.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.608 grad(E)=0.403 E(BOND)=692.504 E(ANGL)=247.231 | | E(DIHE)=2840.010 E(IMPR)=58.542 E(VDW )=1884.906 E(ELEC)=-27541.848 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=52.971 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21761.638 grad(E)=0.498 E(BOND)=692.405 E(ANGL)=247.209 | | E(DIHE)=2840.001 E(IMPR)=58.613 E(VDW )=1884.972 E(ELEC)=-27541.882 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=52.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21762.043 grad(E)=0.736 E(BOND)=692.090 E(ANGL)=247.112 | | E(DIHE)=2840.017 E(IMPR)=58.824 E(VDW )=1885.310 E(ELEC)=-27542.421 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=52.975 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21762.101 grad(E)=0.527 E(BOND)=692.140 E(ANGL)=247.117 | | E(DIHE)=2840.012 E(IMPR)=58.664 E(VDW )=1885.219 E(ELEC)=-27542.281 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=52.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.605 grad(E)=0.410 E(BOND)=692.202 E(ANGL)=247.161 | | E(DIHE)=2840.073 E(IMPR)=58.695 E(VDW )=1885.458 E(ELEC)=-27543.236 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=52.994 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21762.609 grad(E)=0.444 E(BOND)=692.217 E(ANGL)=247.172 | | E(DIHE)=2840.079 E(IMPR)=58.723 E(VDW )=1885.481 E(ELEC)=-27543.326 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=52.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.105 grad(E)=0.382 E(BOND)=692.306 E(ANGL)=247.265 | | E(DIHE)=2840.058 E(IMPR)=58.747 E(VDW )=1885.636 E(ELEC)=-27544.190 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=53.004 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.177 grad(E)=0.539 E(BOND)=692.413 E(ANGL)=247.354 | | E(DIHE)=2840.048 E(IMPR)=58.856 E(VDW )=1885.725 E(ELEC)=-27544.666 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=53.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.532 grad(E)=0.688 E(BOND)=692.324 E(ANGL)=247.496 | | E(DIHE)=2840.056 E(IMPR)=58.893 E(VDW )=1885.914 E(ELEC)=-27545.354 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=53.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21763.590 grad(E)=0.480 E(BOND)=692.324 E(ANGL)=247.441 | | E(DIHE)=2840.053 E(IMPR)=58.772 E(VDW )=1885.860 E(ELEC)=-27545.166 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=53.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.061 grad(E)=0.342 E(BOND)=691.905 E(ANGL)=247.349 | | E(DIHE)=2840.085 E(IMPR)=58.659 E(VDW )=1885.900 E(ELEC)=-27545.084 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=53.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21764.170 grad(E)=0.475 E(BOND)=691.663 E(ANGL)=247.332 | | E(DIHE)=2840.112 E(IMPR)=58.679 E(VDW )=1885.934 E(ELEC)=-27545.019 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=53.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.493 grad(E)=0.695 E(BOND)=691.410 E(ANGL)=247.245 | | E(DIHE)=2840.071 E(IMPR)=58.976 E(VDW )=1886.025 E(ELEC)=-27545.332 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=53.029 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21764.567 grad(E)=0.466 E(BOND)=691.458 E(ANGL)=247.254 | | E(DIHE)=2840.083 E(IMPR)=58.766 E(VDW )=1885.996 E(ELEC)=-27545.239 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=53.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.095 grad(E)=0.318 E(BOND)=691.647 E(ANGL)=247.222 | | E(DIHE)=2840.057 E(IMPR)=58.795 E(VDW )=1886.089 E(ELEC)=-27546.018 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=53.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21765.192 grad(E)=0.422 E(BOND)=691.857 E(ANGL)=247.254 | | E(DIHE)=2840.043 E(IMPR)=58.904 E(VDW )=1886.155 E(ELEC)=-27546.523 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=53.028 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.711 grad(E)=0.501 E(BOND)=692.264 E(ANGL)=247.358 | | E(DIHE)=2840.053 E(IMPR)=58.937 E(VDW )=1886.332 E(ELEC)=-27547.802 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=53.025 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21765.711 grad(E)=0.508 E(BOND)=692.273 E(ANGL)=247.361 | | E(DIHE)=2840.053 E(IMPR)=58.942 E(VDW )=1886.335 E(ELEC)=-27547.823 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=53.025 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21765.993 grad(E)=0.705 E(BOND)=692.587 E(ANGL)=247.336 | | E(DIHE)=2840.032 E(IMPR)=59.011 E(VDW )=1886.511 E(ELEC)=-27548.619 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=53.008 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21766.067 grad(E)=0.460 E(BOND)=692.461 E(ANGL)=247.325 | | E(DIHE)=2840.038 E(IMPR)=58.877 E(VDW )=1886.454 E(ELEC)=-27548.370 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=53.013 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.479 grad(E)=0.321 E(BOND)=692.432 E(ANGL)=247.111 | | E(DIHE)=2840.000 E(IMPR)=58.750 E(VDW )=1886.517 E(ELEC)=-27548.407 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=52.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.568 grad(E)=0.435 E(BOND)=692.467 E(ANGL)=246.991 | | E(DIHE)=2839.976 E(IMPR)=58.767 E(VDW )=1886.566 E(ELEC)=-27548.431 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=52.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21766.999 grad(E)=0.506 E(BOND)=692.537 E(ANGL)=246.756 | | E(DIHE)=2839.976 E(IMPR)=58.680 E(VDW )=1886.526 E(ELEC)=-27548.542 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=52.940 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21766.999 grad(E)=0.496 E(BOND)=692.533 E(ANGL)=246.760 | | E(DIHE)=2839.976 E(IMPR)=58.677 E(VDW )=1886.527 E(ELEC)=-27548.539 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=52.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.388 grad(E)=0.493 E(BOND)=692.736 E(ANGL)=246.767 | | E(DIHE)=2839.969 E(IMPR)=58.647 E(VDW )=1886.475 E(ELEC)=-27549.037 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=52.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.391 grad(E)=0.447 E(BOND)=692.711 E(ANGL)=246.762 | | E(DIHE)=2839.969 E(IMPR)=58.624 E(VDW )=1886.479 E(ELEC)=-27548.994 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=52.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.835 grad(E)=0.298 E(BOND)=692.857 E(ANGL)=246.913 | | E(DIHE)=2839.932 E(IMPR)=58.626 E(VDW )=1886.438 E(ELEC)=-27549.648 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=52.879 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21767.934 grad(E)=0.385 E(BOND)=693.041 E(ANGL)=247.078 | | E(DIHE)=2839.907 E(IMPR)=58.721 E(VDW )=1886.413 E(ELEC)=-27550.135 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21768.388 grad(E)=0.379 E(BOND)=692.865 E(ANGL)=247.148 | | E(DIHE)=2839.818 E(IMPR)=58.783 E(VDW )=1886.312 E(ELEC)=-27550.281 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=52.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21768.396 grad(E)=0.433 E(BOND)=692.857 E(ANGL)=247.172 | | E(DIHE)=2839.804 E(IMPR)=58.821 E(VDW )=1886.297 E(ELEC)=-27550.303 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=52.818 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21768.676 grad(E)=0.642 E(BOND)=692.476 E(ANGL)=247.013 | | E(DIHE)=2839.661 E(IMPR)=59.069 E(VDW )=1886.202 E(ELEC)=-27550.011 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=52.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21768.728 grad(E)=0.447 E(BOND)=692.560 E(ANGL)=247.043 | | E(DIHE)=2839.701 E(IMPR)=58.910 E(VDW )=1886.228 E(ELEC)=-27550.094 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.133 grad(E)=0.371 E(BOND)=692.241 E(ANGL)=246.855 | | E(DIHE)=2839.632 E(IMPR)=58.916 E(VDW )=1886.207 E(ELEC)=-27549.907 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=52.777 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21769.154 grad(E)=0.454 E(BOND)=692.176 E(ANGL)=246.816 | | E(DIHE)=2839.613 E(IMPR)=58.969 E(VDW )=1886.202 E(ELEC)=-27549.853 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=52.773 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.981 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.235 E(NOE)= 2.768 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.959 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.236 E(NOE)= 2.790 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.917 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.280 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.976 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.954 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.244 E(NOE)= 2.981 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.229 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.561 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.235 E(NOE)= 2.768 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.492 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.959 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.354 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.144 E(NOE)= 1.036 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.573 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 125 ========== set-i-atoms 63 LEU HA set-j-atoms 66 LYS HN R= 3.414 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.443 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.631 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.250 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.170 E(NOE)= 1.443 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.429 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.129 E(NOE)= 0.830 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.236 E(NOE)= 2.790 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.690 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.140 E(NOE)= 0.982 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.337 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.167 E(NOE)= 1.393 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.838 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.138 E(NOE)= 0.953 ========== spectrum 1 restraint 217 ========== set-i-atoms 92 MET HB2 set-j-atoms 93 PRO HA R= 3.963 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.711 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.141 E(NOE)= 0.998 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.067 ========== spectrum 1 restraint 323 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.736 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.186 E(NOE)= 1.735 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.644 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.589 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.494 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.134 E(NOE)= 0.899 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.846 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.146 E(NOE)= 1.060 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 715 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.197 E(NOE)= 1.943 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.647 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.167 E(NOE)= 1.401 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.521 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.227 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.187 E(NOE)= 1.741 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 36 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 36 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.269334E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.607 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.606859 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 30 N | 30 CA ) 1.407 1.458 -0.051 0.641 250.000 ( 39 C | 40 N ) 1.271 1.329 -0.058 0.848 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187744E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 25 HN | 25 N | 25 CA ) 112.374 119.237 -6.862 0.717 50.000 ( 24 C | 25 N | 25 HN ) 124.523 119.249 5.274 0.424 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.273 109.283 -5.010 0.382 50.000 ( 31 HN | 31 N | 31 CA ) 113.391 119.237 -5.845 0.520 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.469 109.283 -5.814 0.515 50.000 ( 30 C | 31 N | 31 HN ) 124.814 119.249 5.565 0.472 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.957 108.693 5.264 0.422 50.000 ( 40 N | 40 CA | 40 C ) 105.709 111.140 -5.431 2.246 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.353 109.500 -8.147 1.011 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.783 108.128 6.655 0.675 50.000 ( 74 HN | 74 N | 74 CA ) 113.944 119.237 -5.292 0.427 50.000 ( 94 CA | 94 CB | 94 HB ) 103.186 108.278 -5.091 0.395 50.000 ( 97 HN | 97 N | 97 CA ) 113.309 119.237 -5.928 0.535 50.000 ( 100 N | 100 CA | 100 HA ) 101.595 108.051 -6.456 0.635 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.906 109.283 -5.378 0.440 50.000 ( 111 N | 111 CA | 111 C ) 106.008 111.140 -5.132 2.005 250.000 ( 111 HA | 111 CA | 111 C ) 115.049 108.991 6.057 0.559 50.000 ( 115 C | 116 N | 116 HN ) 114.175 119.249 -5.074 0.392 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.456 109.283 -6.828 0.710 50.000 ( 123 HN | 123 N | 123 CA ) 113.404 119.237 -5.833 0.518 50.000 ( 123 CB | 123 CG | 123 HG ) 100.579 109.249 -8.670 1.145 50.000 ( 122 C | 123 N | 123 HN ) 124.283 119.249 5.034 0.386 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.070 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07025 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.492 180.000 -7.508 1.717 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -172.203 180.000 -7.797 1.852 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -172.704 180.000 -7.296 1.621 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.329 180.000 -5.671 0.980 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.690 180.000 -5.310 0.859 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -167.963 180.000 -12.037 4.413 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.002 180.000 5.998 1.096 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.385 180.000 5.615 0.960 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.262 180.000 -5.738 1.003 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -171.102 180.000 -8.898 2.412 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) -174.734 180.000 -5.266 0.845 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.186 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18567 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5902 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5902 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 201280 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4585.550 grad(E)=2.567 E(BOND)=58.928 E(ANGL)=196.675 | | E(DIHE)=567.923 E(IMPR)=58.969 E(VDW )=-553.864 E(ELEC)=-4971.106 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=52.773 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1960 atoms have been selected out of 5902 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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= 5902 current= 0 HEAP: maximum use= 2729358 current use= 822672 X-PLOR: total CPU time= 2208.9800 s X-PLOR: entry time at 01:13:40 11-Sep-04 X-PLOR: exit time at 01:50:30 11-Sep-04