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: 28-Dec-04 09:23:13 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/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:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_12.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2314.16 COOR>REMARK E-NOE_restraints: 34.3915 COOR>REMARK E-CDIH_restraints: 5.9987 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.279274E-02 COOR>REMARK RMS-CDIH_restraints: 0.826904 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 3 4 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:41 created by user: COOR>ATOM 1 HA MET 1 2.233 1.023 -1.550 1.00 0.00 COOR>ATOM 2 CB MET 1 3.428 -0.677 -1.027 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.609000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -16.115000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.058000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.659000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.738000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.518000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1809(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1932(MAXA= 36000) NBOND= 1871(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 189(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2580(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1998(MAXA= 36000) NBOND= 1915(MAXB= 36000) NTHETA= 3171(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2646(MAXA= 36000) NBOND= 2347(MAXB= 36000) NTHETA= 3387(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2145(MAXA= 36000) NBOND= 2013(MAXB= 36000) NTHETA= 3220(MAXT= 36000) NGRP= 260(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2793(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3436(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2991(MAXA= 36000) NBOND= 2577(MAXB= 36000) NTHETA= 3502(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2478(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2478(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3261(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3276(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3276(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2799(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3447(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 3654(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2970(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3618(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3873(MAXA= 36000) NBOND= 3165(MAXB= 36000) NTHETA= 3796(MAXT= 36000) NGRP= 836(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3342(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3552(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 3689(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4200(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 3905(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3561(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4209(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4887(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4950(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4488(MAXA= 36000) NBOND= 3575(MAXB= 36000) NTHETA= 4001(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5136(MAXA= 36000) NBOND= 4007(MAXB= 36000) NTHETA= 4217(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5322(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 4279(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4704 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 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 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 3 atoms have been selected out of 4704 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 1 atoms have been selected out of 4704 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4704 SELRPN: 2 atoms have been selected out of 4704 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4704 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4704 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3027 atoms have been selected out of 4704 SELRPN: 3027 atoms have been selected out of 4704 SELRPN: 3027 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4704 SELRPN: 1677 atoms have been selected out of 4704 SELRPN: 1677 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4704 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9081 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 454181 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8673.755 grad(E)=16.128 E(BOND)=184.882 E(ANGL)=159.956 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1003.422 E(ELEC)=-10771.448 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8760.874 grad(E)=14.989 E(BOND)=190.166 E(ANGL)=167.599 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=994.658 E(ELEC)=-10862.730 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8868.650 grad(E)=14.688 E(BOND)=266.010 E(ANGL)=273.982 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=970.421 E(ELEC)=-11128.495 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9012.774 grad(E)=13.860 E(BOND)=375.061 E(ANGL)=206.985 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=951.326 E(ELEC)=-11295.577 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9073.001 grad(E)=14.090 E(BOND)=571.893 E(ANGL)=167.429 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=931.126 E(ELEC)=-11492.880 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9267.418 grad(E)=13.806 E(BOND)=606.524 E(ANGL)=169.527 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=932.767 E(ELEC)=-11725.668 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9392.036 grad(E)=15.032 E(BOND)=861.940 E(ANGL)=186.650 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=949.306 E(ELEC)=-12139.364 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9712.132 grad(E)=16.842 E(BOND)=724.962 E(ANGL)=233.796 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=995.946 E(ELEC)=-12416.266 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9712.153 grad(E)=16.893 E(BOND)=724.793 E(ANGL)=235.540 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=996.563 E(ELEC)=-12418.480 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10041.204 grad(E)=15.530 E(BOND)=708.818 E(ANGL)=234.448 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1052.216 E(ELEC)=-12786.118 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10044.338 grad(E)=15.157 E(BOND)=700.482 E(ANGL)=215.744 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1044.968 E(ELEC)=-12754.963 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10168.439 grad(E)=14.214 E(BOND)=509.396 E(ANGL)=198.465 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1037.557 E(ELEC)=-12663.289 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10172.481 grad(E)=13.844 E(BOND)=530.187 E(ANGL)=186.654 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1038.452 E(ELEC)=-12677.206 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10229.943 grad(E)=13.503 E(BOND)=457.125 E(ANGL)=171.139 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1036.374 E(ELEC)=-12644.013 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10244.404 grad(E)=13.763 E(BOND)=414.640 E(ANGL)=173.495 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1035.086 E(ELEC)=-12617.056 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10295.962 grad(E)=13.960 E(BOND)=361.622 E(ANGL)=240.086 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1023.924 E(ELEC)=-12671.025 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10297.746 grad(E)=13.736 E(BOND)=368.084 E(ANGL)=221.979 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1025.446 E(ELEC)=-12662.687 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10379.282 grad(E)=13.617 E(BOND)=327.352 E(ANGL)=218.665 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1020.470 E(ELEC)=-12695.202 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10456.211 grad(E)=14.342 E(BOND)=322.678 E(ANGL)=221.422 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1019.456 E(ELEC)=-12769.199 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10632.663 grad(E)=14.626 E(BOND)=439.251 E(ANGL)=196.421 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1002.348 E(ELEC)=-13020.114 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10634.944 grad(E)=14.882 E(BOND)=463.463 E(ANGL)=202.481 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1002.095 E(ELEC)=-13052.414 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10689.969 grad(E)=14.873 E(BOND)=754.155 E(ANGL)=218.785 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=978.180 E(ELEC)=-13390.521 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10741.363 grad(E)=13.553 E(BOND)=602.168 E(ANGL)=174.360 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=985.231 E(ELEC)=-13252.554 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10774.712 grad(E)=13.408 E(BOND)=558.331 E(ANGL)=173.715 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=981.507 E(ELEC)=-13237.697 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10798.110 grad(E)=13.623 E(BOND)=509.770 E(ANGL)=178.698 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=975.363 E(ELEC)=-13211.373 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454446 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10841.177 grad(E)=14.199 E(BOND)=455.472 E(ANGL)=212.814 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=982.513 E(ELEC)=-13241.407 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10844.264 grad(E)=13.831 E(BOND)=463.938 E(ANGL)=196.968 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=980.651 E(ELEC)=-13235.253 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10911.715 grad(E)=13.719 E(BOND)=432.014 E(ANGL)=203.173 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=996.868 E(ELEC)=-13293.202 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10929.673 grad(E)=14.058 E(BOND)=430.639 E(ANGL)=219.858 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1016.690 E(ELEC)=-13346.292 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10953.018 grad(E)=14.775 E(BOND)=406.184 E(ANGL)=209.654 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1027.157 E(ELEC)=-13345.444 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10978.782 grad(E)=13.572 E(BOND)=411.622 E(ANGL)=183.877 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1022.052 E(ELEC)=-13345.765 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11017.832 grad(E)=13.426 E(BOND)=422.613 E(ANGL)=179.968 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1025.331 E(ELEC)=-13395.176 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11074.705 grad(E)=13.873 E(BOND)=521.216 E(ANGL)=192.951 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1044.921 E(ELEC)=-13583.225 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-11087.177 grad(E)=14.850 E(BOND)=679.678 E(ANGL)=223.716 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1091.913 E(ELEC)=-13831.915 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11127.587 grad(E)=13.691 E(BOND)=583.825 E(ANGL)=186.832 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1064.825 E(ELEC)=-13712.500 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11192.477 grad(E)=13.486 E(BOND)=507.258 E(ANGL)=174.912 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1080.691 E(ELEC)=-13704.771 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11205.293 grad(E)=13.789 E(BOND)=474.078 E(ANGL)=177.494 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1093.317 E(ELEC)=-13699.614 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11243.795 grad(E)=14.233 E(BOND)=418.747 E(ANGL)=235.856 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1109.368 E(ELEC)=-13757.198 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11257.940 grad(E)=13.645 E(BOND)=427.642 E(ANGL)=199.518 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1103.173 E(ELEC)=-13737.706 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11298.046 grad(E)=13.524 E(BOND)=369.164 E(ANGL)=195.243 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1080.069 E(ELEC)=-13691.954 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | 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 | ------------------------------------------------------------------------------- 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 4704 X-PLOR> vector do (refx=x) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14112 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 454803 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 =-11298.046 grad(E)=13.524 E(BOND)=369.164 E(ANGL)=195.243 | | E(DIHE)=680.046 E(IMPR)=28.996 E(VDW )=1080.069 E(ELEC)=-13691.954 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11276.196 grad(E)=13.297 E(BOND)=360.307 E(ANGL)=194.169 | | E(DIHE)=679.994 E(IMPR)=64.199 E(VDW )=1077.957 E(ELEC)=-13693.065 | | E(HARM)=0.001 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=34.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11299.341 grad(E)=13.492 E(BOND)=368.303 E(ANGL)=195.139 | | E(DIHE)=680.041 E(IMPR)=28.995 E(VDW )=1079.866 E(ELEC)=-13692.060 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=34.384 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11270.227 grad(E)=13.446 E(BOND)=364.275 E(ANGL)=194.651 | | E(DIHE)=680.018 E(IMPR)=64.172 E(VDW )=1078.911 E(ELEC)=-13692.563 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=34.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11299.605 grad(E)=13.486 E(BOND)=368.127 E(ANGL)=195.117 | | E(DIHE)=680.040 E(IMPR)=28.995 E(VDW )=1079.825 E(ELEC)=-13692.082 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=34.382 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11302.513 grad(E)=13.413 E(BOND)=366.194 E(ANGL)=194.883 | | E(DIHE)=680.029 E(IMPR)=28.995 E(VDW )=1079.367 E(ELEC)=-13692.322 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=34.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11303.961 grad(E)=13.377 E(BOND)=365.233 E(ANGL)=194.767 | | E(DIHE)=680.023 E(IMPR)=28.994 E(VDW )=1079.139 E(ELEC)=-13692.443 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=34.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11269.509 grad(E)=13.464 E(BOND)=364.754 E(ANGL)=194.709 | | E(DIHE)=680.020 E(IMPR)=64.169 E(VDW )=1079.025 E(ELEC)=-13692.503 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=34.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11303.965 grad(E)=13.377 E(BOND)=365.230 E(ANGL)=194.766 | | E(DIHE)=680.023 E(IMPR)=28.994 E(VDW )=1079.138 E(ELEC)=-13692.443 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=34.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11269.151 grad(E)=13.473 E(BOND)=364.992 E(ANGL)=194.738 | | E(DIHE)=680.022 E(IMPR)=64.168 E(VDW )=1079.082 E(ELEC)=-13692.473 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=34.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11303.966 grad(E)=13.377 E(BOND)=365.230 E(ANGL)=194.766 | | E(DIHE)=680.023 E(IMPR)=28.994 E(VDW )=1079.138 E(ELEC)=-13692.443 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=34.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.145 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11269.062 grad(E)=13.475 E(BOND)=365.051 E(ANGL)=194.745 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.096 E(ELEC)=-13692.465 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=34.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.146 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11269.017 grad(E)=13.476 E(BOND)=365.081 E(ANGL)=194.748 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.103 E(ELEC)=-13692.462 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.146 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.995 grad(E)=13.477 E(BOND)=365.096 E(ANGL)=194.750 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.106 E(ELEC)=-13692.460 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.146 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.984 grad(E)=13.477 E(BOND)=365.103 E(ANGL)=194.751 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.108 E(ELEC)=-13692.459 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.146 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.978 grad(E)=13.477 E(BOND)=365.107 E(ANGL)=194.751 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.146 grad(E)=13.372 E(BOND)=365.111 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.148 grad(E)=13.372 E(BOND)=365.109 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.110 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.978 grad(E)=13.477 E(BOND)=365.107 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.477 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.477 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.477 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.477 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.477 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.372 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14112 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11282.122 grad(E)=13.148 E(BOND)=356.404 E(ANGL)=193.691 | | E(DIHE)=679.971 E(IMPR)=64.226 E(VDW )=1076.990 E(ELEC)=-13693.577 | | E(HARM)=0.001 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=34.270 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11270.236 grad(E)=13.447 E(BOND)=364.271 E(ANGL)=194.650 | | E(DIHE)=680.017 E(IMPR)=64.173 E(VDW )=1078.908 E(ELEC)=-13692.564 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=34.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.989 grad(E)=13.478 E(BOND)=365.100 E(ANGL)=194.751 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.107 E(ELEC)=-13692.459 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.478 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.478 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11268.977 grad(E)=13.478 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=64.167 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4704 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.46929 12.20055 -26.30788 velocity [A/ps] : 0.01212 -0.01230 -0.01405 ang. mom. [amu A/ps] : 46921.05719 49992.46889 -20867.85896 kin. ener. [Kcal/mol] : 0.13932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.46929 12.20055 -26.30788 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9932.379 E(kin)=1371.771 temperature=97.833 | | Etotal =-11304.150 grad(E)=13.373 E(BOND)=365.108 E(ANGL)=194.752 | | E(DIHE)=680.022 E(IMPR)=28.994 E(VDW )=1079.109 E(ELEC)=-13692.458 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=34.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9883.936 E(kin)=1441.264 temperature=102.789 | | Etotal =-11325.200 grad(E)=14.795 E(BOND)=662.546 E(ANGL)=491.578 | | E(DIHE)=659.133 E(IMPR)=97.650 E(VDW )=650.072 E(ELEC)=-14535.834 | | E(HARM)=628.403 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=15.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9785.467 E(kin)=1405.147 temperature=100.213 | | Etotal =-11190.613 grad(E)=14.935 E(BOND)=591.825 E(ANGL)=408.802 | | E(DIHE)=662.879 E(IMPR)=86.321 E(VDW )=682.786 E(ELEC)=-14188.653 | | E(HARM)=545.005 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=15.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.558 E(kin)=100.283 temperature=7.152 | | Etotal =110.344 grad(E)=1.469 E(BOND)=87.056 E(ANGL)=68.152 | | E(DIHE)=5.785 E(IMPR)=15.492 E(VDW )=115.491 E(ELEC)=212.723 | | E(HARM)=237.435 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10127.878 E(kin)=1433.154 temperature=102.210 | | Etotal =-11561.033 grad(E)=14.958 E(BOND)=661.399 E(ANGL)=485.312 | | E(DIHE)=648.847 E(IMPR)=121.070 E(VDW )=662.615 E(ELEC)=-14819.359 | | E(HARM)=664.687 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10020.612 E(kin)=1443.208 temperature=102.927 | | Etotal =-11463.820 grad(E)=14.418 E(BOND)=602.230 E(ANGL)=478.884 | | E(DIHE)=652.950 E(IMPR)=113.614 E(VDW )=678.064 E(ELEC)=-14691.361 | | E(HARM)=682.089 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=14.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.264 E(kin)=55.990 temperature=3.993 | | Etotal =77.098 grad(E)=1.080 E(BOND)=82.778 E(ANGL)=30.216 | | E(DIHE)=2.450 E(IMPR)=6.642 E(VDW )=20.067 E(ELEC)=87.919 | | E(HARM)=22.527 E(CDIH)=1.531 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9903.040 E(kin)=1424.177 temperature=101.570 | | Etotal =-11327.217 grad(E)=14.677 E(BOND)=597.027 E(ANGL)=443.843 | | E(DIHE)=657.914 E(IMPR)=99.968 E(VDW )=680.425 E(ELEC)=-14440.007 | | E(HARM)=613.547 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=14.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.198 E(kin)=83.414 temperature=5.949 | | Etotal =166.495 grad(E)=1.315 E(BOND)=85.103 E(ANGL)=63.299 | | E(DIHE)=6.662 E(IMPR)=18.119 E(VDW )=82.922 E(ELEC)=299.449 | | E(HARM)=182.042 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=6.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10214.672 E(kin)=1437.271 temperature=102.504 | | Etotal =-11651.942 grad(E)=13.664 E(BOND)=517.217 E(ANGL)=380.395 | | E(DIHE)=657.569 E(IMPR)=94.103 E(VDW )=648.009 E(ELEC)=-14568.112 | | E(HARM)=596.488 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=14.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10201.015 E(kin)=1416.051 temperature=100.991 | | Etotal =-11617.066 grad(E)=13.957 E(BOND)=573.094 E(ANGL)=426.551 | | E(DIHE)=649.674 E(IMPR)=107.590 E(VDW )=683.980 E(ELEC)=-14647.951 | | E(HARM)=573.065 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=12.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.536 E(kin)=48.710 temperature=3.474 | | Etotal =45.214 grad(E)=0.900 E(BOND)=79.083 E(ANGL)=32.926 | | E(DIHE)=2.383 E(IMPR)=6.235 E(VDW )=26.402 E(ELEC)=70.657 | | E(HARM)=30.336 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10002.365 E(kin)=1421.468 temperature=101.377 | | Etotal =-11423.833 grad(E)=14.437 E(BOND)=589.050 E(ANGL)=438.079 | | E(DIHE)=655.168 E(IMPR)=102.508 E(VDW )=681.610 E(ELEC)=-14509.321 | | E(HARM)=600.053 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=13.941 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.669 E(kin)=73.785 temperature=5.262 | | Etotal =194.502 grad(E)=1.240 E(BOND)=83.907 E(ANGL)=55.669 | | E(DIHE)=6.824 E(IMPR)=15.644 E(VDW )=69.420 E(ELEC)=266.557 | | E(HARM)=150.877 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=5.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10236.581 E(kin)=1393.883 temperature=99.410 | | Etotal =-11630.463 grad(E)=13.608 E(BOND)=511.872 E(ANGL)=431.558 | | E(DIHE)=668.504 E(IMPR)=89.232 E(VDW )=650.280 E(ELEC)=-14593.471 | | E(HARM)=592.841 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=12.483 | | 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)=-10228.682 E(kin)=1405.401 temperature=100.231 | | Etotal =-11634.083 grad(E)=13.880 E(BOND)=555.502 E(ANGL)=401.965 | | E(DIHE)=665.453 E(IMPR)=94.423 E(VDW )=663.602 E(ELEC)=-14618.006 | | E(HARM)=585.722 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=13.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.533 E(kin)=33.697 temperature=2.403 | | Etotal =32.803 grad(E)=0.699 E(BOND)=80.385 E(ANGL)=22.331 | | E(DIHE)=4.099 E(IMPR)=2.559 E(VDW )=10.886 E(ELEC)=65.253 | | E(HARM)=16.564 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=1.760 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10058.944 E(kin)=1417.452 temperature=101.090 | | Etotal =-11476.396 grad(E)=14.298 E(BOND)=580.663 E(ANGL)=429.050 | | E(DIHE)=657.739 E(IMPR)=100.487 E(VDW )=677.108 E(ELEC)=-14536.492 | | E(HARM)=596.470 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=13.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.445 E(kin)=66.449 temperature=4.739 | | Etotal =192.174 grad(E)=1.155 E(BOND)=84.302 E(ANGL)=51.899 | | E(DIHE)=7.679 E(IMPR)=14.052 E(VDW )=60.867 E(ELEC)=237.842 | | E(HARM)=131.073 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47047 12.19808 -26.30633 velocity [A/ps] : 0.03992 -0.00993 -0.00914 ang. mom. [amu A/ps] : 1160.27925 -31459.04364 -79634.46410 kin. ener. [Kcal/mol] : 0.49914 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47047 12.19808 -26.30633 velocity [A/ps] : 0.03862 0.00279 0.01891 ang. mom. [amu A/ps] : 172427.06370 -22761.43859 50083.76018 kin. ener. [Kcal/mol] : 0.52198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47047 12.19808 -26.30633 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9394.709 E(kin)=2828.596 temperature=201.731 | | Etotal =-12223.305 grad(E)=13.455 E(BOND)=511.872 E(ANGL)=431.558 | | E(DIHE)=668.504 E(IMPR)=89.232 E(VDW )=650.280 E(ELEC)=-14593.471 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=12.483 | | 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 455116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7668.291 E(kin)=2659.392 temperature=189.664 | | Etotal =-10327.684 grad(E)=22.925 E(BOND)=1133.381 E(ANGL)=870.859 | | E(DIHE)=657.807 E(IMPR)=121.852 E(VDW )=561.447 E(ELEC)=-14640.446 | | E(HARM)=946.262 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=16.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8339.129 E(kin)=2523.825 temperature=179.995 | | Etotal =-10862.954 grad(E)=20.614 E(BOND)=944.973 E(ANGL)=712.474 | | E(DIHE)=659.605 E(IMPR)=109.034 E(VDW )=619.418 E(ELEC)=-14710.153 | | E(HARM)=780.663 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=559.462 E(kin)=179.206 temperature=12.781 | | Etotal =468.274 grad(E)=1.954 E(BOND)=121.244 E(ANGL)=102.614 | | E(DIHE)=5.643 E(IMPR)=9.264 E(VDW )=25.177 E(ELEC)=94.391 | | E(HARM)=360.043 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7753.825 E(kin)=2775.789 temperature=197.965 | | Etotal =-10529.614 grad(E)=22.710 E(BOND)=1087.748 E(ANGL)=869.497 | | E(DIHE)=648.534 E(IMPR)=125.589 E(VDW )=669.844 E(ELEC)=-14873.016 | | E(HARM)=919.641 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=14.987 | | 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)=-7708.279 E(kin)=2822.145 temperature=201.271 | | Etotal =-10530.424 grad(E)=21.892 E(BOND)=1033.792 E(ANGL)=809.109 | | E(DIHE)=650.653 E(IMPR)=124.578 E(VDW )=604.949 E(ELEC)=-14671.816 | | E(HARM)=896.681 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=14.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.431 E(kin)=111.533 temperature=7.954 | | Etotal =109.611 grad(E)=1.211 E(BOND)=109.877 E(ANGL)=59.242 | | E(DIHE)=2.637 E(IMPR)=3.188 E(VDW )=36.048 E(ELEC)=95.889 | | E(HARM)=16.060 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8023.704 E(kin)=2672.985 temperature=190.633 | | Etotal =-10696.689 grad(E)=21.253 E(BOND)=989.382 E(ANGL)=760.791 | | E(DIHE)=655.129 E(IMPR)=116.806 E(VDW )=612.183 E(ELEC)=-14690.985 | | E(HARM)=838.672 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=14.709 | | 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 100 steps ----------------------- | E(kin)+E(total)=506.414 E(kin)=211.012 temperature=15.049 | | Etotal =378.539 grad(E)=1.746 E(BOND)=123.930 E(ANGL)=96.717 | | E(DIHE)=6.280 E(IMPR)=10.411 E(VDW )=31.922 E(ELEC)=97.054 | | E(HARM)=261.361 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7723.510 E(kin)=2857.025 temperature=203.759 | | Etotal =-10580.535 grad(E)=21.220 E(BOND)=984.283 E(ANGL)=743.186 | | E(DIHE)=652.325 E(IMPR)=110.757 E(VDW )=612.193 E(ELEC)=-14580.240 | | E(HARM)=874.440 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=17.269 | | 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)=-7773.450 E(kin)=2800.984 temperature=199.762 | | Etotal =-10574.434 grad(E)=21.705 E(BOND)=1021.539 E(ANGL)=777.986 | | E(DIHE)=649.999 E(IMPR)=115.684 E(VDW )=649.007 E(ELEC)=-14652.380 | | E(HARM)=842.734 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=14.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.738 E(kin)=98.739 temperature=7.042 | | Etotal =99.067 grad(E)=1.087 E(BOND)=103.030 E(ANGL)=47.633 | | E(DIHE)=1.559 E(IMPR)=3.613 E(VDW )=20.850 E(ELEC)=87.431 | | E(HARM)=36.186 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7940.286 E(kin)=2715.652 temperature=193.676 | | Etotal =-10655.937 grad(E)=21.404 E(BOND)=1000.101 E(ANGL)=766.523 | | E(DIHE)=653.419 E(IMPR)=116.432 E(VDW )=624.458 E(ELEC)=-14678.116 | | E(HARM)=840.026 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=14.590 | | 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)=430.242 E(kin)=191.245 temperature=13.639 | | Etotal =319.563 grad(E)=1.572 E(BOND)=118.352 E(ANGL)=84.013 | | E(DIHE)=5.740 E(IMPR)=8.769 E(VDW )=33.549 E(ELEC)=95.702 | | E(HARM)=214.429 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7759.954 E(kin)=2767.845 temperature=197.398 | | Etotal =-10527.799 grad(E)=21.697 E(BOND)=962.859 E(ANGL)=712.089 | | E(DIHE)=664.728 E(IMPR)=95.555 E(VDW )=669.192 E(ELEC)=-14447.107 | | E(HARM)=784.368 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=18.596 | | 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)=-7734.169 E(kin)=2809.636 temperature=200.379 | | Etotal =-10543.805 grad(E)=21.793 E(BOND)=1006.037 E(ANGL)=765.151 | | E(DIHE)=656.426 E(IMPR)=108.087 E(VDW )=612.312 E(ELEC)=-14604.179 | | E(HARM)=888.650 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=16.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.077 E(kin)=63.961 temperature=4.562 | | Etotal =61.737 grad(E)=0.575 E(BOND)=98.872 E(ANGL)=33.696 | | E(DIHE)=3.588 E(IMPR)=5.088 E(VDW )=17.194 E(ELEC)=85.187 | | E(HARM)=50.316 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7888.757 E(kin)=2739.148 temperature=195.352 | | Etotal =-10627.904 grad(E)=21.501 E(BOND)=1001.585 E(ANGL)=766.180 | | E(DIHE)=654.171 E(IMPR)=114.346 E(VDW )=621.421 E(ELEC)=-14659.632 | | E(HARM)=852.182 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=15.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=383.205 E(kin)=173.522 temperature=12.375 | | Etotal =282.667 grad(E)=1.402 E(BOND)=113.824 E(ANGL)=74.685 | | E(DIHE)=5.443 E(IMPR)=8.786 E(VDW )=30.753 E(ELEC)=98.531 | | E(HARM)=188.577 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47468 12.20183 -26.30291 velocity [A/ps] : -0.04564 0.01253 -0.01362 ang. mom. [amu A/ps] : 26489.94045-107819.46350 31565.90950 kin. ener. [Kcal/mol] : 0.68177 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47468 12.20183 -26.30291 velocity [A/ps] : -0.00830 -0.01034 -0.00313 ang. mom. [amu A/ps] : 192705.80908-117037.20199 -8170.80124 kin. ener. [Kcal/mol] : 0.05217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47468 12.20183 -26.30291 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6960.618 E(kin)=4351.549 temperature=310.346 | | Etotal =-11312.167 grad(E)=21.263 E(BOND)=962.859 E(ANGL)=712.089 | | E(DIHE)=664.728 E(IMPR)=95.555 E(VDW )=669.192 E(ELEC)=-14447.107 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=18.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4906.918 E(kin)=4083.271 temperature=291.212 | | Etotal =-8990.188 grad(E)=29.334 E(BOND)=1659.364 E(ANGL)=1181.541 | | E(DIHE)=656.293 E(IMPR)=140.570 E(VDW )=522.209 E(ELEC)=-14447.362 | | E(HARM)=1265.872 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=21.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5748.717 E(kin)=3870.340 temperature=276.027 | | Etotal =-9619.057 grad(E)=27.281 E(BOND)=1433.999 E(ANGL)=1041.333 | | E(DIHE)=657.612 E(IMPR)=119.386 E(VDW )=616.967 E(ELEC)=-14539.442 | | E(HARM)=1023.681 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=18.796 | | 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)=694.478 E(kin)=205.369 temperature=14.647 | | Etotal =607.213 grad(E)=1.802 E(BOND)=135.646 E(ANGL)=115.612 | | E(DIHE)=2.383 E(IMPR)=11.056 E(VDW )=83.433 E(ELEC)=123.503 | | E(HARM)=445.918 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=4.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4943.083 E(kin)=4087.613 temperature=291.522 | | Etotal =-9030.696 grad(E)=29.957 E(BOND)=1700.066 E(ANGL)=1204.964 | | E(DIHE)=655.788 E(IMPR)=149.932 E(VDW )=700.036 E(ELEC)=-14654.532 | | E(HARM)=1178.758 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=19.527 | | 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)=-4916.919 E(kin)=4213.479 temperature=300.499 | | Etotal =-9130.398 grad(E)=28.755 E(BOND)=1570.015 E(ANGL)=1160.534 | | E(DIHE)=657.564 E(IMPR)=146.377 E(VDW )=628.518 E(ELEC)=-14490.488 | | E(HARM)=1173.561 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=14.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.180 E(kin)=96.595 temperature=6.889 | | Etotal =98.853 grad(E)=1.010 E(BOND)=116.199 E(ANGL)=69.427 | | E(DIHE)=2.734 E(IMPR)=5.054 E(VDW )=45.734 E(ELEC)=97.638 | | E(HARM)=19.357 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5332.818 E(kin)=4041.909 temperature=288.263 | | Etotal =-9374.727 grad(E)=28.018 E(BOND)=1502.007 E(ANGL)=1100.934 | | E(DIHE)=657.588 E(IMPR)=132.881 E(VDW )=622.742 E(ELEC)=-14514.965 | | E(HARM)=1098.621 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=16.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=643.854 E(kin)=234.925 temperature=16.754 | | Etotal =498.935 grad(E)=1.636 E(BOND)=143.444 E(ANGL)=112.451 | | E(DIHE)=2.565 E(IMPR)=16.001 E(VDW )=67.525 E(ELEC)=113.983 | | E(HARM)=324.384 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4953.420 E(kin)=4267.140 temperature=304.326 | | Etotal =-9220.561 grad(E)=28.395 E(BOND)=1426.367 E(ANGL)=1138.904 | | E(DIHE)=656.764 E(IMPR)=123.359 E(VDW )=600.442 E(ELEC)=-14336.837 | | E(HARM)=1140.594 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=20.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4979.888 E(kin)=4211.240 temperature=300.339 | | Etotal =-9191.128 grad(E)=28.549 E(BOND)=1546.490 E(ANGL)=1151.424 | | E(DIHE)=655.266 E(IMPR)=130.240 E(VDW )=651.323 E(ELEC)=-14466.524 | | E(HARM)=1113.985 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=16.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.077 E(kin)=74.694 temperature=5.327 | | Etotal =75.554 grad(E)=0.709 E(BOND)=106.306 E(ANGL)=52.328 | | E(DIHE)=1.733 E(IMPR)=7.450 E(VDW )=33.188 E(ELEC)=86.762 | | E(HARM)=31.182 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5215.175 E(kin)=4098.353 temperature=292.288 | | Etotal =-9313.528 grad(E)=28.195 E(BOND)=1516.835 E(ANGL)=1117.764 | | E(DIHE)=656.814 E(IMPR)=132.001 E(VDW )=632.269 E(ELEC)=-14498.818 | | E(HARM)=1103.742 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=16.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=551.658 E(kin)=212.190 temperature=15.133 | | Etotal =418.750 grad(E)=1.419 E(BOND)=133.881 E(ANGL)=99.546 | | E(DIHE)=2.566 E(IMPR)=13.811 E(VDW )=59.904 E(ELEC)=108.130 | | E(HARM)=265.568 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5056.769 E(kin)=4250.787 temperature=303.160 | | Etotal =-9307.556 grad(E)=27.981 E(BOND)=1458.193 E(ANGL)=1079.217 | | E(DIHE)=669.962 E(IMPR)=119.345 E(VDW )=667.530 E(ELEC)=-14342.370 | | E(HARM)=1013.624 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=14.825 | | 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)=-5027.201 E(kin)=4223.956 temperature=301.246 | | Etotal =-9251.156 grad(E)=28.465 E(BOND)=1522.321 E(ANGL)=1117.973 | | E(DIHE)=659.885 E(IMPR)=133.592 E(VDW )=602.182 E(ELEC)=-14433.830 | | E(HARM)=1117.807 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=18.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.382 E(kin)=52.548 temperature=3.748 | | Etotal =52.922 grad(E)=0.573 E(BOND)=102.968 E(ANGL)=36.130 | | E(DIHE)=6.296 E(IMPR)=6.903 E(VDW )=27.182 E(ELEC)=90.312 | | E(HARM)=45.075 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=3.810 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5168.181 E(kin)=4129.754 temperature=294.528 | | Etotal =-9297.935 grad(E)=28.263 E(BOND)=1518.206 E(ANGL)=1117.816 | | E(DIHE)=657.582 E(IMPR)=132.399 E(VDW )=624.747 E(ELEC)=-14482.571 | | E(HARM)=1107.259 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=17.108 | | 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 200 steps ----------------------- | E(kin)+E(total)=484.842 E(kin)=193.434 temperature=13.795 | | Etotal =364.614 grad(E)=1.268 E(BOND)=126.883 E(ANGL)=88.082 | | E(DIHE)=4.076 E(IMPR)=12.467 E(VDW )=55.189 E(ELEC)=107.703 | | E(HARM)=231.170 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47127 12.20042 -26.30574 velocity [A/ps] : -0.03567 -0.02555 -0.01060 ang. mom. [amu A/ps] : -90603.90493 -46159.30889 11771.79985 kin. ener. [Kcal/mol] : 0.57259 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47127 12.20042 -26.30574 velocity [A/ps] : 0.01995 0.01356 0.01185 ang. mom. [amu A/ps] : -62398.38365-125309.61742 81231.50802 kin. ener. [Kcal/mol] : 0.20295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47127 12.20042 -26.30574 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4751.830 E(kin)=5569.350 temperature=397.197 | | Etotal =-10321.180 grad(E)=27.561 E(BOND)=1458.193 E(ANGL)=1079.217 | | E(DIHE)=669.962 E(IMPR)=119.345 E(VDW )=667.530 E(ELEC)=-14342.370 | | E(HARM)=0.000 E(CDIH)=12.119 E(NCS )=0.000 E(NOE )=14.825 | | 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 455850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2075.327 E(kin)=5565.168 temperature=396.899 | | Etotal =-7640.495 grad(E)=33.717 E(BOND)=2035.202 E(ANGL)=1487.252 | | E(DIHE)=679.385 E(IMPR)=144.131 E(VDW )=555.822 E(ELEC)=-14150.169 | | E(HARM)=1584.415 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=13.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3229.754 E(kin)=5171.757 temperature=368.842 | | Etotal =-8401.512 grad(E)=32.244 E(BOND)=1880.932 E(ANGL)=1375.585 | | E(DIHE)=665.283 E(IMPR)=136.359 E(VDW )=606.646 E(ELEC)=-14313.333 | | E(HARM)=1221.609 E(CDIH)=9.561 E(NCS )=0.000 E(NOE )=15.848 | | 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)=882.913 E(kin)=199.369 temperature=14.219 | | Etotal =784.383 grad(E)=1.575 E(BOND)=149.555 E(ANGL)=110.171 | | E(DIHE)=8.464 E(IMPR)=9.649 E(VDW )=60.281 E(ELEC)=124.539 | | E(HARM)=548.243 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2172.163 E(kin)=5495.132 temperature=391.904 | | Etotal =-7667.295 grad(E)=34.525 E(BOND)=2163.669 E(ANGL)=1605.269 | | E(DIHE)=671.322 E(IMPR)=145.556 E(VDW )=664.861 E(ELEC)=-14407.324 | | E(HARM)=1459.973 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=22.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2104.410 E(kin)=5624.690 temperature=401.144 | | Etotal =-7729.100 grad(E)=33.926 E(BOND)=2064.369 E(ANGL)=1516.015 | | E(DIHE)=671.663 E(IMPR)=145.743 E(VDW )=615.031 E(ELEC)=-14201.071 | | E(HARM)=1431.922 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=17.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.693 E(kin)=88.367 temperature=6.302 | | Etotal =96.558 grad(E)=0.729 E(BOND)=93.509 E(ANGL)=58.608 | | E(DIHE)=3.711 E(IMPR)=2.588 E(VDW )=37.682 E(ELEC)=95.872 | | E(HARM)=42.252 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=4.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2667.082 E(kin)=5398.224 temperature=384.993 | | Etotal =-8065.306 grad(E)=33.085 E(BOND)=1972.651 E(ANGL)=1445.800 | | E(DIHE)=668.473 E(IMPR)=141.051 E(VDW )=610.839 E(ELEC)=-14257.202 | | E(HARM)=1326.765 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=16.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=840.999 E(kin)=273.981 temperature=19.540 | | Etotal =652.169 grad(E)=1.488 E(BOND)=154.815 E(ANGL)=112.767 | | E(DIHE)=7.272 E(IMPR)=8.481 E(VDW )=50.442 E(ELEC)=124.504 | | E(HARM)=402.785 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2159.563 E(kin)=5546.720 temperature=395.583 | | Etotal =-7706.283 grad(E)=34.208 E(BOND)=2040.120 E(ANGL)=1523.048 | | E(DIHE)=665.068 E(IMPR)=145.254 E(VDW )=625.795 E(ELEC)=-14189.212 | | E(HARM)=1452.398 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=21.773 | | 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)=-2198.578 E(kin)=5607.279 temperature=399.902 | | Etotal =-7805.857 grad(E)=33.786 E(BOND)=2035.327 E(ANGL)=1509.155 | | E(DIHE)=668.486 E(IMPR)=144.910 E(VDW )=618.331 E(ELEC)=-14221.120 | | E(HARM)=1412.948 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=16.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.546 E(kin)=69.822 temperature=4.980 | | Etotal =74.466 grad(E)=0.577 E(BOND)=87.264 E(ANGL)=50.289 | | E(DIHE)=2.743 E(IMPR)=4.512 E(VDW )=26.888 E(ELEC)=69.125 | | E(HARM)=33.742 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2510.914 E(kin)=5467.909 temperature=389.963 | | Etotal =-7978.823 grad(E)=33.319 E(BOND)=1993.543 E(ANGL)=1466.918 | | E(DIHE)=668.477 E(IMPR)=142.337 E(VDW )=613.336 E(ELEC)=-14245.174 | | E(HARM)=1355.493 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=16.485 | | 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)=721.517 E(kin)=247.751 temperature=17.669 | | Etotal =548.048 grad(E)=1.302 E(BOND)=139.247 E(ANGL)=101.057 | | E(DIHE)=6.145 E(IMPR)=7.619 E(VDW )=44.156 E(ELEC)=110.527 | | E(HARM)=331.944 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.610 | | 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 456123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2171.790 E(kin)=5706.945 temperature=407.010 | | Etotal =-7878.735 grad(E)=32.880 E(BOND)=1937.466 E(ANGL)=1448.496 | | E(DIHE)=679.643 E(IMPR)=137.095 E(VDW )=661.662 E(ELEC)=-14102.257 | | E(HARM)=1337.255 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=12.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.103 E(kin)=5613.076 temperature=400.316 | | Etotal =-7788.179 grad(E)=33.809 E(BOND)=2029.087 E(ANGL)=1506.548 | | E(DIHE)=675.091 E(IMPR)=141.519 E(VDW )=616.717 E(ELEC)=-14210.204 | | E(HARM)=1421.301 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=20.917 | | 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)=35.845 E(kin)=69.751 temperature=4.975 | | Etotal =75.704 grad(E)=0.594 E(BOND)=93.281 E(ANGL)=49.148 | | E(DIHE)=5.716 E(IMPR)=5.380 E(VDW )=25.405 E(ELEC)=81.192 | | E(HARM)=32.209 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2426.961 E(kin)=5504.201 temperature=392.551 | | Etotal =-7931.162 grad(E)=33.441 E(BOND)=2002.429 E(ANGL)=1476.826 | | E(DIHE)=670.131 E(IMPR)=142.133 E(VDW )=614.181 E(ELEC)=-14236.432 | | E(HARM)=1371.945 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=17.593 | | 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 200 steps ----------------------- | E(kin)+E(total)=641.799 E(kin)=226.281 temperature=16.138 | | Etotal =483.234 grad(E)=1.185 E(BOND)=130.210 E(ANGL)=92.508 | | E(DIHE)=6.685 E(IMPR)=7.134 E(VDW )=40.321 E(ELEC)=105.069 | | E(HARM)=289.330 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=4.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47311 12.19453 -26.30806 velocity [A/ps] : 0.03662 0.00048 0.02928 ang. mom. [amu A/ps] : 100269.78485 -38763.40444-153416.74440 kin. ener. [Kcal/mol] : 0.61800 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1858 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47311 12.19453 -26.30806 velocity [A/ps] : 0.00688 -0.00036 -0.01071 ang. mom. [amu A/ps] : 127634.61850 -14117.47687-101035.10020 kin. ener. [Kcal/mol] : 0.04558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47311 12.19453 -26.30806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2133.709 E(kin)=7082.281 temperature=505.097 | | Etotal =-9215.991 grad(E)=32.442 E(BOND)=1937.466 E(ANGL)=1448.496 | | E(DIHE)=679.643 E(IMPR)=137.095 E(VDW )=661.662 E(ELEC)=-14102.257 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=12.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=715.437 E(kin)=6854.882 temperature=488.879 | | Etotal =-6139.445 grad(E)=38.983 E(BOND)=2695.357 E(ANGL)=1851.082 | | E(DIHE)=662.063 E(IMPR)=175.988 E(VDW )=454.869 E(ELEC)=-13960.883 | | E(HARM)=1945.817 E(CDIH)=11.642 E(NCS )=0.000 E(NOE )=24.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-509.328 E(kin)=6542.064 temperature=466.570 | | Etotal =-7051.391 grad(E)=36.676 E(BOND)=2357.615 E(ANGL)=1707.055 | | E(DIHE)=670.326 E(IMPR)=156.998 E(VDW )=625.585 E(ELEC)=-14063.960 | | E(HARM)=1460.844 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=21.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=978.575 E(kin)=247.872 temperature=17.678 | | Etotal =879.842 grad(E)=1.526 E(BOND)=161.161 E(ANGL)=126.650 | | E(DIHE)=9.249 E(IMPR)=15.856 E(VDW )=94.234 E(ELEC)=120.135 | | E(HARM)=665.835 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=4.248 | | 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 457072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=638.651 E(kin)=7000.205 temperature=499.244 | | Etotal =-6361.554 grad(E)=38.722 E(BOND)=2607.642 E(ANGL)=1942.809 | | E(DIHE)=653.692 E(IMPR)=185.417 E(VDW )=653.571 E(ELEC)=-14190.124 | | E(HARM)=1748.902 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=20.483 | | 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)=703.415 E(kin)=7027.139 temperature=501.165 | | Etotal =-6323.724 grad(E)=38.290 E(BOND)=2545.538 E(ANGL)=1869.922 | | E(DIHE)=656.611 E(IMPR)=175.817 E(VDW )=531.111 E(ELEC)=-13918.958 | | E(HARM)=1782.538 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=19.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.777 E(kin)=69.894 temperature=4.985 | | Etotal =82.417 grad(E)=0.541 E(BOND)=102.715 E(ANGL)=62.660 | | E(DIHE)=4.554 E(IMPR)=4.580 E(VDW )=55.092 E(ELEC)=109.570 | | E(HARM)=57.690 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=3.748 | | 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)=97.044 E(kin)=6784.602 temperature=483.867 | | Etotal =-6687.558 grad(E)=37.483 E(BOND)=2451.576 E(ANGL)=1788.488 | | E(DIHE)=663.468 E(IMPR)=166.407 E(VDW )=578.348 E(ELEC)=-13991.459 | | E(HARM)=1621.691 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=20.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=920.479 E(kin)=303.295 temperature=21.630 | | Etotal =723.071 grad(E)=1.401 E(BOND)=164.592 E(ANGL)=128.898 | | E(DIHE)=10.008 E(IMPR)=14.991 E(VDW )=90.493 E(ELEC)=135.924 | | E(HARM)=499.203 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=585.107 E(kin)=7019.763 temperature=500.639 | | Etotal =-6434.656 grad(E)=38.155 E(BOND)=2407.559 E(ANGL)=1851.300 | | E(DIHE)=671.889 E(IMPR)=185.122 E(VDW )=669.122 E(ELEC)=-13981.257 | | E(HARM)=1711.444 E(CDIH)=27.494 E(NCS )=0.000 E(NOE )=22.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=562.938 E(kin)=7019.130 temperature=500.593 | | Etotal =-6456.192 grad(E)=38.096 E(BOND)=2510.496 E(ANGL)=1843.848 | | E(DIHE)=659.190 E(IMPR)=174.611 E(VDW )=664.290 E(ELEC)=-14049.915 | | E(HARM)=1709.091 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=18.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.085 E(kin)=70.910 temperature=5.057 | | Etotal =68.506 grad(E)=0.502 E(BOND)=93.302 E(ANGL)=48.473 | | E(DIHE)=4.159 E(IMPR)=8.581 E(VDW )=19.366 E(ELEC)=79.428 | | E(HARM)=20.636 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=252.342 E(kin)=6862.778 temperature=489.443 | | Etotal =-6610.436 grad(E)=37.687 E(BOND)=2471.216 E(ANGL)=1806.942 | | E(DIHE)=662.042 E(IMPR)=169.142 E(VDW )=606.995 E(ELEC)=-14010.944 | | E(HARM)=1650.824 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=20.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=783.181 E(kin)=274.270 temperature=19.561 | | Etotal =601.676 grad(E)=1.215 E(BOND)=147.423 E(ANGL)=111.986 | | E(DIHE)=8.753 E(IMPR)=13.760 E(VDW )=85.004 E(ELEC)=123.204 | | E(HARM)=409.848 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=545.079 E(kin)=7163.966 temperature=510.923 | | Etotal =-6618.888 grad(E)=37.067 E(BOND)=2400.520 E(ANGL)=1806.561 | | E(DIHE)=678.211 E(IMPR)=169.920 E(VDW )=601.644 E(ELEC)=-13928.599 | | E(HARM)=1622.068 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=16.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=550.705 E(kin)=7019.791 temperature=500.640 | | Etotal =-6469.085 grad(E)=38.076 E(BOND)=2499.541 E(ANGL)=1822.683 | | E(DIHE)=672.857 E(IMPR)=179.622 E(VDW )=586.881 E(ELEC)=-13995.731 | | E(HARM)=1728.230 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=22.239 | | 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)=20.894 E(kin)=81.162 temperature=5.788 | | Etotal =80.970 grad(E)=0.633 E(BOND)=107.118 E(ANGL)=54.340 | | E(DIHE)=3.752 E(IMPR)=4.933 E(VDW )=34.256 E(ELEC)=91.296 | | E(HARM)=44.039 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=326.933 E(kin)=6902.031 temperature=492.242 | | Etotal =-6575.098 grad(E)=37.784 E(BOND)=2478.298 E(ANGL)=1810.877 | | E(DIHE)=664.746 E(IMPR)=171.762 E(VDW )=601.967 E(ELEC)=-14007.141 | | E(HARM)=1670.176 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=20.574 | | 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 200 steps ----------------------- | E(kin)+E(total)=690.528 E(kin)=250.374 temperature=17.856 | | Etotal =526.209 grad(E)=1.111 E(BOND)=138.993 E(ANGL)=100.947 | | E(DIHE)=9.105 E(IMPR)=12.987 E(VDW )=76.082 E(ELEC)=116.239 | | E(HARM)=357.197 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=4.162 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.02224 0.01784 -0.01601 ang. mom. [amu A/ps] : 359793.42562 139565.34968 124256.19492 kin. ener. [Kcal/mol] : 0.30057 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: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 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= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.05884 0.00275 -0.04478 ang. mom. [amu A/ps] : 54007.95810-275284.88801 -68800.34524 kin. ener. [Kcal/mol] : 1.53886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/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 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 456528 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)=118.456 E(kin)=7002.988 temperature=499.442 | | Etotal =-6884.532 grad(E)=36.623 E(BOND)=2400.520 E(ANGL)=1806.561 | | E(DIHE)=2034.634 E(IMPR)=169.920 E(VDW )=601.644 E(ELEC)=-13928.599 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=16.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-93.906 E(kin)=7135.547 temperature=508.896 | | Etotal =-7229.453 grad(E)=36.351 E(BOND)=2354.536 E(ANGL)=2016.184 | | E(DIHE)=1655.978 E(IMPR)=197.590 E(VDW )=484.548 E(ELEC)=-13985.052 | | E(HARM)=0.000 E(CDIH)=25.135 E(NCS )=0.000 E(NOE )=21.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=154.452 E(kin)=7040.070 temperature=502.087 | | Etotal =-6885.618 grad(E)=37.162 E(BOND)=2418.053 E(ANGL)=1978.172 | | E(DIHE)=1805.885 E(IMPR)=196.253 E(VDW )=651.324 E(ELEC)=-13980.455 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=28.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.840 E(kin)=85.575 temperature=6.103 | | Etotal =148.343 grad(E)=0.445 E(BOND)=61.563 E(ANGL)=80.552 | | E(DIHE)=103.949 E(IMPR)=11.730 E(VDW )=75.621 E(ELEC)=42.897 | | E(HARM)=0.000 E(CDIH)=3.938 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 458429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-575.203 E(kin)=6971.795 temperature=497.218 | | Etotal =-7546.997 grad(E)=36.434 E(BOND)=2279.516 E(ANGL)=2073.404 | | E(DIHE)=1608.222 E(IMPR)=200.304 E(VDW )=338.167 E(ELEC)=-14103.768 | | E(HARM)=0.000 E(CDIH)=23.189 E(NCS )=0.000 E(NOE )=33.968 | | 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)=-378.588 E(kin)=7066.844 temperature=503.996 | | Etotal =-7445.432 grad(E)=36.481 E(BOND)=2319.544 E(ANGL)=2002.801 | | E(DIHE)=1635.704 E(IMPR)=198.213 E(VDW )=376.663 E(ELEC)=-14025.279 | | E(HARM)=0.000 E(CDIH)=16.767 E(NCS )=0.000 E(NOE )=30.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.351 E(kin)=57.762 temperature=4.120 | | Etotal =135.603 grad(E)=0.525 E(BOND)=58.664 E(ANGL)=41.250 | | E(DIHE)=17.621 E(IMPR)=7.230 E(VDW )=49.483 E(ELEC)=50.076 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-112.068 E(kin)=7053.457 temperature=503.042 | | Etotal =-7165.525 grad(E)=36.822 E(BOND)=2368.798 E(ANGL)=1990.487 | | E(DIHE)=1720.795 E(IMPR)=197.233 E(VDW )=513.993 E(ELEC)=-14002.867 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=29.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=291.983 E(kin)=74.222 temperature=5.293 | | Etotal =313.918 grad(E)=0.593 E(BOND)=77.728 E(ANGL)=65.167 | | E(DIHE)=113.130 E(IMPR)=9.792 E(VDW )=151.470 E(ELEC)=51.732 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=5.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-890.679 E(kin)=7065.853 temperature=503.926 | | Etotal =-7956.532 grad(E)=35.780 E(BOND)=2188.443 E(ANGL)=2106.881 | | E(DIHE)=1589.715 E(IMPR)=223.309 E(VDW )=508.222 E(ELEC)=-14627.468 | | E(HARM)=0.000 E(CDIH)=12.874 E(NCS )=0.000 E(NOE )=41.493 | | 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)=-696.721 E(kin)=7052.466 temperature=502.971 | | Etotal =-7749.187 grad(E)=36.094 E(BOND)=2283.172 E(ANGL)=2062.936 | | E(DIHE)=1592.846 E(IMPR)=212.480 E(VDW )=391.292 E(ELEC)=-14353.713 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=43.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.131 E(kin)=43.311 temperature=3.089 | | Etotal =113.398 grad(E)=0.351 E(BOND)=45.192 E(ANGL)=43.356 | | E(DIHE)=5.891 E(IMPR)=7.114 E(VDW )=69.426 E(ELEC)=185.591 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-306.952 E(kin)=7053.127 temperature=503.018 | | Etotal =-7360.079 grad(E)=36.579 E(BOND)=2340.256 E(ANGL)=2014.637 | | E(DIHE)=1678.145 E(IMPR)=202.315 E(VDW )=473.093 E(ELEC)=-14119.816 | | E(HARM)=0.000 E(CDIH)=17.405 E(NCS )=0.000 E(NOE )=33.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=368.273 E(kin)=65.560 temperature=4.676 | | Etotal =381.688 grad(E)=0.627 E(BOND)=79.611 E(ANGL)=68.001 | | E(DIHE)=110.371 E(IMPR)=11.509 E(VDW )=142.295 E(ELEC)=201.543 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=8.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1026.109 E(kin)=7046.780 temperature=502.565 | | Etotal =-8072.890 grad(E)=35.585 E(BOND)=2198.001 E(ANGL)=2059.340 | | E(DIHE)=1615.143 E(IMPR)=228.769 E(VDW )=479.442 E(ELEC)=-14705.294 | | E(HARM)=0.000 E(CDIH)=15.652 E(NCS )=0.000 E(NOE )=36.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-949.788 E(kin)=7027.037 temperature=501.157 | | Etotal =-7976.825 grad(E)=35.668 E(BOND)=2253.259 E(ANGL)=2046.898 | | E(DIHE)=1609.933 E(IMPR)=224.027 E(VDW )=498.544 E(ELEC)=-14668.186 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=41.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.636 E(kin)=33.616 temperature=2.397 | | Etotal =53.813 grad(E)=0.254 E(BOND)=47.250 E(ANGL)=29.327 | | E(DIHE)=15.569 E(IMPR)=4.380 E(VDW )=20.852 E(ELEC)=35.357 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=9.450 | | 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)=-467.661 E(kin)=7046.604 temperature=502.553 | | Etotal =-7514.266 grad(E)=36.351 E(BOND)=2318.507 E(ANGL)=2022.702 | | E(DIHE)=1661.092 E(IMPR)=207.743 E(VDW )=479.456 E(ELEC)=-14256.908 | | E(HARM)=0.000 E(CDIH)=17.264 E(NCS )=0.000 E(NOE )=35.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=423.696 E(kin)=60.281 temperature=4.299 | | Etotal =425.803 grad(E)=0.683 E(BOND)=82.041 E(ANGL)=62.276 | | E(DIHE)=100.346 E(IMPR)=13.875 E(VDW )=124.161 E(ELEC)=295.229 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=9.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1335.873 E(kin)=7007.764 temperature=499.783 | | Etotal =-8343.637 grad(E)=35.163 E(BOND)=2217.055 E(ANGL)=1989.571 | | E(DIHE)=1589.740 E(IMPR)=229.384 E(VDW )=436.671 E(ELEC)=-14847.442 | | E(HARM)=0.000 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=28.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1172.145 E(kin)=7047.422 temperature=502.611 | | Etotal =-8219.566 grad(E)=35.431 E(BOND)=2225.702 E(ANGL)=2027.745 | | E(DIHE)=1599.341 E(IMPR)=229.260 E(VDW )=476.168 E(ELEC)=-14828.487 | | E(HARM)=0.000 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=32.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.642 E(kin)=30.019 temperature=2.141 | | Etotal =99.372 grad(E)=0.200 E(BOND)=44.022 E(ANGL)=42.109 | | E(DIHE)=6.917 E(IMPR)=10.503 E(VDW )=17.916 E(ELEC)=38.278 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-608.558 E(kin)=7046.768 temperature=502.564 | | Etotal =-7655.326 grad(E)=36.167 E(BOND)=2299.946 E(ANGL)=2023.711 | | E(DIHE)=1648.742 E(IMPR)=212.046 E(VDW )=478.798 E(ELEC)=-14371.224 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=35.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=474.066 E(kin)=55.564 temperature=3.963 | | Etotal =476.040 grad(E)=0.719 E(BOND)=84.559 E(ANGL)=58.833 | | E(DIHE)=93.141 E(IMPR)=15.816 E(VDW )=111.350 E(ELEC)=349.705 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=9.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1400.726 E(kin)=6938.099 temperature=494.814 | | Etotal =-8338.825 grad(E)=35.679 E(BOND)=2276.146 E(ANGL)=2028.383 | | E(DIHE)=1546.574 E(IMPR)=248.750 E(VDW )=439.336 E(ELEC)=-14952.432 | | E(HARM)=0.000 E(CDIH)=21.651 E(NCS )=0.000 E(NOE )=52.766 | | 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)=-1321.451 E(kin)=7018.400 temperature=500.541 | | Etotal =-8339.851 grad(E)=35.241 E(BOND)=2205.859 E(ANGL)=2035.165 | | E(DIHE)=1548.967 E(IMPR)=260.078 E(VDW )=417.958 E(ELEC)=-14861.097 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=35.547 | | 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)=42.568 E(kin)=46.981 temperature=3.351 | | Etotal =64.961 grad(E)=0.226 E(BOND)=45.213 E(ANGL)=42.228 | | E(DIHE)=15.142 E(IMPR)=7.571 E(VDW )=12.280 E(ELEC)=46.475 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-727.373 E(kin)=7042.040 temperature=502.227 | | Etotal =-7769.413 grad(E)=36.013 E(BOND)=2284.265 E(ANGL)=2025.620 | | E(DIHE)=1632.113 E(IMPR)=220.052 E(VDW )=468.658 E(ELEC)=-14452.869 | | E(HARM)=0.000 E(CDIH)=17.540 E(NCS )=0.000 E(NOE )=35.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=508.104 E(kin)=55.249 temperature=3.940 | | Etotal =504.607 grad(E)=0.747 E(BOND)=86.768 E(ANGL)=56.567 | | E(DIHE)=93.006 E(IMPR)=23.204 E(VDW )=104.266 E(ELEC)=368.241 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=8.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1454.913 E(kin)=7005.803 temperature=499.643 | | Etotal =-8460.716 grad(E)=35.271 E(BOND)=2210.963 E(ANGL)=2080.178 | | E(DIHE)=1534.949 E(IMPR)=258.821 E(VDW )=557.404 E(ELEC)=-15159.737 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=35.311 | | 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)=-1428.919 E(kin)=7018.137 temperature=500.523 | | Etotal =-8447.056 grad(E)=35.138 E(BOND)=2198.992 E(ANGL)=2037.042 | | E(DIHE)=1535.151 E(IMPR)=241.274 E(VDW )=497.104 E(ELEC)=-15009.520 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=35.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.066 E(kin)=29.990 temperature=2.139 | | Etotal =45.167 grad(E)=0.213 E(BOND)=42.864 E(ANGL)=36.871 | | E(DIHE)=9.667 E(IMPR)=8.151 E(VDW )=35.629 E(ELEC)=83.580 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-827.594 E(kin)=7038.625 temperature=501.984 | | Etotal =-7866.219 grad(E)=35.888 E(BOND)=2272.083 E(ANGL)=2027.251 | | E(DIHE)=1618.261 E(IMPR)=223.083 E(VDW )=472.722 E(ELEC)=-14532.391 | | E(HARM)=0.000 E(CDIH)=17.540 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=530.792 E(kin)=53.055 temperature=3.784 | | Etotal =524.187 grad(E)=0.761 E(BOND)=87.212 E(ANGL)=54.341 | | E(DIHE)=92.623 E(IMPR)=22.938 E(VDW )=97.974 E(ELEC)=393.916 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=8.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1622.919 E(kin)=7019.603 temperature=500.627 | | Etotal =-8642.522 grad(E)=34.982 E(BOND)=2234.906 E(ANGL)=2073.114 | | E(DIHE)=1527.457 E(IMPR)=253.369 E(VDW )=514.816 E(ELEC)=-15298.404 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=31.871 | | 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)=-1501.315 E(kin)=7032.308 temperature=501.533 | | Etotal =-8533.623 grad(E)=35.030 E(BOND)=2184.637 E(ANGL)=2078.367 | | E(DIHE)=1530.759 E(IMPR)=253.621 E(VDW )=530.743 E(ELEC)=-15169.482 | | E(HARM)=0.000 E(CDIH)=19.615 E(NCS )=0.000 E(NOE )=38.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.321 E(kin)=34.013 temperature=2.426 | | Etotal =70.143 grad(E)=0.257 E(BOND)=42.661 E(ANGL)=21.110 | | E(DIHE)=10.936 E(IMPR)=4.567 E(VDW )=18.508 E(ELEC)=49.575 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-911.809 E(kin)=7037.836 temperature=501.927 | | Etotal =-7949.645 grad(E)=35.781 E(BOND)=2261.152 E(ANGL)=2033.641 | | E(DIHE)=1607.323 E(IMPR)=226.901 E(VDW )=479.974 E(ELEC)=-14612.027 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=35.592 | | 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 400 steps ----------------------- | E(kin)+E(total)=544.470 E(kin)=51.107 temperature=3.645 | | Etotal =538.293 grad(E)=0.772 E(BOND)=87.858 E(ANGL)=54.086 | | E(DIHE)=91.428 E(IMPR)=23.770 E(VDW )=93.862 E(ELEC)=424.823 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1552.514 E(kin)=7014.928 temperature=500.294 | | Etotal =-8567.443 grad(E)=35.139 E(BOND)=2173.050 E(ANGL)=2157.617 | | E(DIHE)=1511.399 E(IMPR)=248.952 E(VDW )=510.747 E(ELEC)=-15207.053 | | E(HARM)=0.000 E(CDIH)=10.532 E(NCS )=0.000 E(NOE )=27.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1588.549 E(kin)=7002.103 temperature=499.379 | | Etotal =-8590.652 grad(E)=34.910 E(BOND)=2169.386 E(ANGL)=2086.947 | | E(DIHE)=1521.967 E(IMPR)=248.813 E(VDW )=505.155 E(ELEC)=-15174.730 | | E(HARM)=0.000 E(CDIH)=18.752 E(NCS )=0.000 E(NOE )=33.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.443 E(kin)=34.776 temperature=2.480 | | Etotal =45.214 grad(E)=0.218 E(BOND)=41.125 E(ANGL)=34.554 | | E(DIHE)=4.961 E(IMPR)=4.545 E(VDW )=18.596 E(ELEC)=59.849 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-987.003 E(kin)=7033.865 temperature=501.644 | | Etotal =-8020.868 grad(E)=35.684 E(BOND)=2250.956 E(ANGL)=2039.564 | | E(DIHE)=1597.839 E(IMPR)=229.335 E(VDW )=482.772 E(ELEC)=-14674.550 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=35.311 | | 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 450 steps ----------------------- | E(kin)+E(total)=555.757 E(kin)=50.815 temperature=3.624 | | Etotal =546.235 grad(E)=0.781 E(BOND)=88.775 E(ANGL)=54.896 | | E(DIHE)=90.292 E(IMPR)=23.493 E(VDW )=89.063 E(ELEC)=438.283 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1628.372 E(kin)=6964.115 temperature=496.670 | | Etotal =-8592.487 grad(E)=35.344 E(BOND)=2214.684 E(ANGL)=2102.352 | | E(DIHE)=1522.741 E(IMPR)=240.800 E(VDW )=462.123 E(ELEC)=-15186.899 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=32.185 | | 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)=-1626.651 E(kin)=7019.397 temperature=500.612 | | Etotal =-8646.048 grad(E)=34.889 E(BOND)=2172.751 E(ANGL)=2087.724 | | E(DIHE)=1515.529 E(IMPR)=244.886 E(VDW )=466.693 E(ELEC)=-15184.640 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=30.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.448 E(kin)=38.621 temperature=2.754 | | Etotal =34.606 grad(E)=0.229 E(BOND)=34.458 E(ANGL)=31.614 | | E(DIHE)=6.867 E(IMPR)=5.474 E(VDW )=27.323 E(ELEC)=28.957 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=5.643 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1050.967 E(kin)=7032.418 temperature=501.541 | | Etotal =-8083.386 grad(E)=35.604 E(BOND)=2243.135 E(ANGL)=2044.380 | | E(DIHE)=1589.608 E(IMPR)=230.890 E(VDW )=481.164 E(ELEC)=-14725.559 | | E(HARM)=0.000 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=34.788 | | 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 500 steps ----------------------- | E(kin)+E(total)=561.121 E(kin)=49.920 temperature=3.560 | | Etotal =551.210 grad(E)=0.781 E(BOND)=88.103 E(ANGL)=54.963 | | E(DIHE)=89.173 E(IMPR)=22.836 E(VDW )=85.070 E(ELEC)=443.152 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=8.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1614.577 E(kin)=7058.366 temperature=503.392 | | Etotal =-8672.944 grad(E)=35.159 E(BOND)=2178.491 E(ANGL)=2023.195 | | E(DIHE)=1488.046 E(IMPR)=234.720 E(VDW )=412.323 E(ELEC)=-15063.901 | | E(HARM)=0.000 E(CDIH)=22.203 E(NCS )=0.000 E(NOE )=31.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1667.571 E(kin)=7011.648 temperature=500.060 | | Etotal =-8679.219 grad(E)=34.828 E(BOND)=2165.360 E(ANGL)=2021.977 | | E(DIHE)=1503.691 E(IMPR)=239.154 E(VDW )=385.057 E(ELEC)=-15046.017 | | E(HARM)=0.000 E(CDIH)=17.327 E(NCS )=0.000 E(NOE )=34.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.515 E(kin)=55.517 temperature=3.959 | | Etotal =67.291 grad(E)=0.391 E(BOND)=39.883 E(ANGL)=33.684 | | E(DIHE)=14.584 E(IMPR)=3.604 E(VDW )=30.551 E(ELEC)=89.109 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=4.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1107.022 E(kin)=7030.530 temperature=501.406 | | Etotal =-8137.553 grad(E)=35.534 E(BOND)=2236.065 E(ANGL)=2042.343 | | E(DIHE)=1581.797 E(IMPR)=231.642 E(VDW )=472.427 E(ELEC)=-14754.691 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=34.737 | | 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 550 steps ----------------------- | E(kin)+E(total)=563.755 E(kin)=50.806 temperature=3.623 | | Etotal =553.139 grad(E)=0.786 E(BOND)=87.755 E(ANGL)=53.767 | | E(DIHE)=88.647 E(IMPR)=21.930 E(VDW )=86.181 E(ELEC)=433.290 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1719.135 E(kin)=7080.678 temperature=504.983 | | Etotal =-8799.813 grad(E)=34.634 E(BOND)=2141.684 E(ANGL)=1999.145 | | E(DIHE)=1499.546 E(IMPR)=233.365 E(VDW )=467.412 E(ELEC)=-15187.655 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=32.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1684.699 E(kin)=7023.039 temperature=500.872 | | Etotal =-8707.737 grad(E)=34.912 E(BOND)=2167.841 E(ANGL)=2045.392 | | E(DIHE)=1500.821 E(IMPR)=245.357 E(VDW )=431.842 E(ELEC)=-15149.156 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=32.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.449 E(kin)=40.250 temperature=2.871 | | Etotal =40.984 grad(E)=0.292 E(BOND)=35.381 E(ANGL)=41.154 | | E(DIHE)=9.559 E(IMPR)=6.208 E(VDW )=16.016 E(ELEC)=42.310 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=5.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1155.162 E(kin)=7029.906 temperature=501.362 | | Etotal =-8185.068 grad(E)=35.482 E(BOND)=2230.380 E(ANGL)=2042.597 | | E(DIHE)=1575.049 E(IMPR)=232.785 E(VDW )=469.045 E(ELEC)=-14787.563 | | E(HARM)=0.000 E(CDIH)=18.078 E(NCS )=0.000 E(NOE )=34.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=562.893 E(kin)=50.055 temperature=3.570 | | Etotal =552.667 grad(E)=0.777 E(BOND)=86.713 E(ANGL)=52.838 | | E(DIHE)=87.818 E(IMPR)=21.411 E(VDW )=83.399 E(ELEC)=429.104 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1847.069 E(kin)=6961.601 temperature=496.491 | | Etotal =-8808.670 grad(E)=34.552 E(BOND)=2162.781 E(ANGL)=1995.711 | | E(DIHE)=1492.072 E(IMPR)=265.334 E(VDW )=414.607 E(ELEC)=-15208.151 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=53.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.337 E(kin)=7023.293 temperature=500.890 | | Etotal =-8828.631 grad(E)=34.767 E(BOND)=2156.242 E(ANGL)=2047.416 | | E(DIHE)=1489.695 E(IMPR)=244.847 E(VDW )=460.119 E(ELEC)=-15280.377 | | E(HARM)=0.000 E(CDIH)=18.125 E(NCS )=0.000 E(NOE )=35.303 | | 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)=55.847 E(kin)=46.318 temperature=3.303 | | Etotal =66.797 grad(E)=0.356 E(BOND)=38.585 E(ANGL)=44.391 | | E(DIHE)=5.261 E(IMPR)=7.286 E(VDW )=26.449 E(ELEC)=48.875 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=6.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1205.176 E(kin)=7029.397 temperature=501.326 | | Etotal =-8234.573 grad(E)=35.427 E(BOND)=2224.677 E(ANGL)=2042.968 | | E(DIHE)=1568.484 E(IMPR)=233.712 E(VDW )=468.359 E(ELEC)=-14825.472 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=34.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=568.095 E(kin)=49.808 temperature=3.552 | | Etotal =558.298 grad(E)=0.777 E(BOND)=86.287 E(ANGL)=52.252 | | E(DIHE)=87.397 E(IMPR)=20.918 E(VDW )=80.498 E(ELEC)=432.892 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1762.268 E(kin)=7013.180 temperature=500.169 | | Etotal =-8775.448 grad(E)=34.965 E(BOND)=2232.473 E(ANGL)=2006.566 | | E(DIHE)=1500.617 E(IMPR)=251.534 E(VDW )=315.220 E(ELEC)=-15136.712 | | E(HARM)=0.000 E(CDIH)=23.879 E(NCS )=0.000 E(NOE )=30.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.939 E(kin)=7002.130 temperature=499.381 | | Etotal =-8796.069 grad(E)=34.840 E(BOND)=2159.859 E(ANGL)=2031.372 | | E(DIHE)=1497.003 E(IMPR)=251.929 E(VDW )=374.659 E(ELEC)=-15167.197 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=38.646 | | 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)=24.989 E(kin)=44.271 temperature=3.157 | | Etotal =47.302 grad(E)=0.300 E(BOND)=39.951 E(ANGL)=29.203 | | E(DIHE)=6.990 E(IMPR)=11.299 E(VDW )=22.742 E(ELEC)=49.839 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=5.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1247.230 E(kin)=7027.450 temperature=501.187 | | Etotal =-8274.680 grad(E)=35.385 E(BOND)=2220.047 E(ANGL)=2042.140 | | E(DIHE)=1563.378 E(IMPR)=235.014 E(VDW )=461.666 E(ELEC)=-14849.881 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=34.906 | | 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 700 steps ----------------------- | E(kin)+E(total)=568.081 E(kin)=49.930 temperature=3.561 | | Etotal =557.229 grad(E)=0.768 E(BOND)=85.477 E(ANGL)=51.040 | | E(DIHE)=86.226 E(IMPR)=20.915 E(VDW )=81.463 E(ELEC)=426.535 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1809.052 E(kin)=7024.460 temperature=500.973 | | Etotal =-8833.512 grad(E)=34.676 E(BOND)=2174.442 E(ANGL)=2015.667 | | E(DIHE)=1499.195 E(IMPR)=234.472 E(VDW )=291.966 E(ELEC)=-15097.420 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=33.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.985 E(kin)=7016.577 temperature=500.411 | | Etotal =-8846.563 grad(E)=34.819 E(BOND)=2158.636 E(ANGL)=2007.630 | | E(DIHE)=1493.670 E(IMPR)=243.241 E(VDW )=345.072 E(ELEC)=-15146.624 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=33.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.822 E(kin)=37.919 temperature=2.704 | | Etotal =39.354 grad(E)=0.266 E(BOND)=34.526 E(ANGL)=33.162 | | E(DIHE)=7.409 E(IMPR)=6.512 E(VDW )=42.421 E(ELEC)=33.986 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1286.080 E(kin)=7026.725 temperature=501.135 | | Etotal =-8312.805 grad(E)=35.347 E(BOND)=2215.953 E(ANGL)=2039.839 | | E(DIHE)=1558.731 E(IMPR)=235.562 E(VDW )=453.893 E(ELEC)=-14869.664 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=34.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=567.789 E(kin)=49.295 temperature=3.516 | | Etotal =557.007 grad(E)=0.758 E(BOND)=84.459 E(ANGL)=50.783 | | E(DIHE)=85.119 E(IMPR)=20.379 E(VDW )=84.615 E(ELEC)=418.760 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=7.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1900.021 E(kin)=6986.237 temperature=498.247 | | Etotal =-8886.258 grad(E)=34.815 E(BOND)=2153.705 E(ANGL)=1970.317 | | E(DIHE)=1527.237 E(IMPR)=242.739 E(VDW )=321.894 E(ELEC)=-15168.117 | | E(HARM)=0.000 E(CDIH)=24.437 E(NCS )=0.000 E(NOE )=41.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.439 E(kin)=7021.500 temperature=500.762 | | Etotal =-8884.939 grad(E)=34.748 E(BOND)=2150.754 E(ANGL)=2013.462 | | E(DIHE)=1508.266 E(IMPR)=250.488 E(VDW )=288.392 E(ELEC)=-15147.432 | | E(HARM)=0.000 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=36.801 | | 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)=66.351 E(kin)=44.909 temperature=3.203 | | Etotal =75.046 grad(E)=0.203 E(BOND)=32.325 E(ANGL)=34.497 | | E(DIHE)=10.839 E(IMPR)=6.871 E(VDW )=22.756 E(ELEC)=80.183 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1322.165 E(kin)=7026.398 temperature=501.112 | | Etotal =-8348.564 grad(E)=35.310 E(BOND)=2211.878 E(ANGL)=2038.190 | | E(DIHE)=1555.577 E(IMPR)=236.495 E(VDW )=443.549 E(ELEC)=-14887.024 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=34.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=567.488 E(kin)=49.049 temperature=3.498 | | Etotal =557.134 grad(E)=0.750 E(BOND)=83.678 E(ANGL)=50.327 | | E(DIHE)=83.361 E(IMPR)=20.134 E(VDW )=91.376 E(ELEC)=411.488 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=7.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1928.394 E(kin)=7090.641 temperature=505.693 | | Etotal =-9019.034 grad(E)=34.345 E(BOND)=2124.191 E(ANGL)=1910.588 | | E(DIHE)=1501.555 E(IMPR)=259.152 E(VDW )=363.050 E(ELEC)=-15220.714 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=31.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1895.427 E(kin)=7016.849 temperature=500.431 | | Etotal =-8912.276 grad(E)=34.593 E(BOND)=2148.303 E(ANGL)=2012.482 | | E(DIHE)=1506.338 E(IMPR)=255.760 E(VDW )=324.542 E(ELEC)=-15205.256 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=31.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.364 E(kin)=37.334 temperature=2.663 | | Etotal =42.146 grad(E)=0.150 E(BOND)=34.776 E(ANGL)=30.395 | | E(DIHE)=8.017 E(IMPR)=4.938 E(VDW )=43.654 E(ELEC)=41.751 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1355.887 E(kin)=7025.836 temperature=501.072 | | Etotal =-8381.723 grad(E)=35.268 E(BOND)=2208.138 E(ANGL)=2036.678 | | E(DIHE)=1552.680 E(IMPR)=237.628 E(VDW )=436.549 E(ELEC)=-14905.744 | | E(HARM)=0.000 E(CDIH)=17.626 E(NCS )=0.000 E(NOE )=34.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=566.846 E(kin)=48.490 temperature=3.458 | | Etotal =556.630 grad(E)=0.748 E(BOND)=82.976 E(ANGL)=49.747 | | E(DIHE)=81.721 E(IMPR)=20.087 E(VDW )=93.566 E(ELEC)=406.290 | | E(HARM)=0.000 E(CDIH)=5.006 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 560485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1964.503 E(kin)=7038.842 temperature=501.999 | | Etotal =-9003.346 grad(E)=34.199 E(BOND)=2098.755 E(ANGL)=1973.085 | | E(DIHE)=1460.413 E(IMPR)=248.902 E(VDW )=328.549 E(ELEC)=-15163.810 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=31.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.751 E(kin)=7013.062 temperature=500.161 | | Etotal =-8962.813 grad(E)=34.528 E(BOND)=2141.236 E(ANGL)=1987.947 | | E(DIHE)=1493.250 E(IMPR)=254.747 E(VDW )=370.445 E(ELEC)=-15259.777 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=32.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.311 E(kin)=34.880 temperature=2.488 | | Etotal =36.969 grad(E)=0.298 E(BOND)=38.654 E(ANGL)=27.375 | | E(DIHE)=14.265 E(IMPR)=8.300 E(VDW )=26.985 E(ELEC)=43.757 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1388.879 E(kin)=7025.127 temperature=501.021 | | Etotal =-8414.006 grad(E)=35.227 E(BOND)=2204.421 E(ANGL)=2033.971 | | E(DIHE)=1549.379 E(IMPR)=238.579 E(VDW )=432.876 E(ELEC)=-14925.412 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=34.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=567.428 E(kin)=47.925 temperature=3.418 | | Etotal =557.150 grad(E)=0.750 E(BOND)=82.585 E(ANGL)=50.035 | | E(DIHE)=80.647 E(IMPR)=20.007 E(VDW )=92.401 E(ELEC)=403.217 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=7.311 | | 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 564019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1857.496 E(kin)=7052.101 temperature=502.945 | | Etotal =-8909.596 grad(E)=34.245 E(BOND)=2127.757 E(ANGL)=2029.366 | | E(DIHE)=1465.749 E(IMPR)=277.917 E(VDW )=259.798 E(ELEC)=-15123.223 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.352 E(kin)=6998.325 temperature=499.110 | | Etotal =-8877.677 grad(E)=34.622 E(BOND)=2150.286 E(ANGL)=2067.666 | | E(DIHE)=1463.572 E(IMPR)=278.792 E(VDW )=278.539 E(ELEC)=-15169.003 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=38.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.667 E(kin)=39.427 temperature=2.812 | | Etotal =41.823 grad(E)=0.246 E(BOND)=32.725 E(ANGL)=31.691 | | E(DIHE)=4.603 E(IMPR)=8.716 E(VDW )=35.786 E(ELEC)=38.744 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1414.693 E(kin)=7023.716 temperature=500.920 | | Etotal =-8438.410 grad(E)=35.195 E(BOND)=2201.572 E(ANGL)=2035.744 | | E(DIHE)=1544.862 E(IMPR)=240.696 E(VDW )=424.753 E(ELEC)=-14938.233 | | E(HARM)=0.000 E(CDIH)=17.424 E(NCS )=0.000 E(NOE )=34.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=563.104 E(kin)=47.891 temperature=3.416 | | Etotal =552.169 grad(E)=0.744 E(BOND)=81.632 E(ANGL)=49.812 | | E(DIHE)=80.807 E(IMPR)=21.537 E(VDW )=96.663 E(ELEC)=396.313 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=7.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1967.574 E(kin)=6959.350 temperature=496.330 | | Etotal =-8926.924 grad(E)=34.983 E(BOND)=2184.337 E(ANGL)=1980.950 | | E(DIHE)=1486.620 E(IMPR)=232.243 E(VDW )=327.697 E(ELEC)=-15190.554 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=37.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.116 E(kin)=7023.884 temperature=500.932 | | Etotal =-8924.001 grad(E)=34.646 E(BOND)=2149.954 E(ANGL)=2022.406 | | E(DIHE)=1480.717 E(IMPR)=257.066 E(VDW )=313.164 E(ELEC)=-15198.112 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=34.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.340 E(kin)=43.767 temperature=3.121 | | Etotal =56.525 grad(E)=0.330 E(BOND)=40.040 E(ANGL)=38.026 | | E(DIHE)=11.858 E(IMPR)=14.205 E(VDW )=48.576 E(ELEC)=36.663 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=8.437 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1438.965 E(kin)=7023.725 temperature=500.921 | | Etotal =-8462.689 grad(E)=35.167 E(BOND)=2198.991 E(ANGL)=2035.077 | | E(DIHE)=1541.655 E(IMPR)=241.514 E(VDW )=419.174 E(ELEC)=-14951.227 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=34.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=559.002 E(kin)=47.693 temperature=3.401 | | Etotal =548.640 grad(E)=0.739 E(BOND)=80.854 E(ANGL)=49.375 | | E(DIHE)=80.036 E(IMPR)=21.529 E(VDW )=97.908 E(ELEC)=390.495 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=7.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1859.136 E(kin)=7042.521 temperature=502.262 | | Etotal =-8901.657 grad(E)=34.786 E(BOND)=2156.241 E(ANGL)=2076.584 | | E(DIHE)=1497.322 E(IMPR)=274.186 E(VDW )=345.521 E(ELEC)=-15282.756 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=19.173 | | 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)=-1921.762 E(kin)=6999.021 temperature=499.159 | | Etotal =-8920.783 grad(E)=34.665 E(BOND)=2154.114 E(ANGL)=1993.183 | | E(DIHE)=1492.047 E(IMPR)=262.939 E(VDW )=332.755 E(ELEC)=-15207.071 | | E(HARM)=0.000 E(CDIH)=18.023 E(NCS )=0.000 E(NOE )=33.226 | | 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)=40.742 E(kin)=40.144 temperature=2.863 | | Etotal =57.174 grad(E)=0.311 E(BOND)=30.510 E(ANGL)=39.516 | | E(DIHE)=9.784 E(IMPR)=10.994 E(VDW )=17.625 E(ELEC)=41.007 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=4.213 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1461.955 E(kin)=7022.548 temperature=500.837 | | Etotal =-8484.503 grad(E)=35.143 E(BOND)=2196.854 E(ANGL)=2033.082 | | E(DIHE)=1539.293 E(IMPR)=242.534 E(VDW )=415.058 E(ELEC)=-14963.410 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=34.683 | | 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 1050 steps ----------------------- | E(kin)+E(total)=555.206 E(kin)=47.652 temperature=3.398 | | Etotal =544.376 grad(E)=0.732 E(BOND)=79.761 E(ANGL)=49.757 | | E(DIHE)=78.847 E(IMPR)=21.633 E(VDW )=97.380 E(ELEC)=385.063 | | E(HARM)=0.000 E(CDIH)=4.968 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 | ------------------------------------------------------------------------------- NBONDS: found 569138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1972.411 E(kin)=7062.938 temperature=503.718 | | Etotal =-9035.349 grad(E)=34.702 E(BOND)=2179.461 E(ANGL)=2025.957 | | E(DIHE)=1470.599 E(IMPR)=255.973 E(VDW )=338.594 E(ELEC)=-15347.327 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=25.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.014 E(kin)=7026.556 temperature=501.123 | | Etotal =-8938.570 grad(E)=34.619 E(BOND)=2146.813 E(ANGL)=2004.964 | | E(DIHE)=1491.313 E(IMPR)=254.120 E(VDW )=316.804 E(ELEC)=-15202.311 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=34.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.045 E(kin)=40.741 temperature=2.906 | | Etotal =52.155 grad(E)=0.285 E(BOND)=30.599 E(ANGL)=36.869 | | E(DIHE)=11.162 E(IMPR)=6.445 E(VDW )=33.795 E(ELEC)=57.670 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=9.516 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1482.412 E(kin)=7022.730 temperature=500.850 | | Etotal =-8505.143 grad(E)=35.120 E(BOND)=2194.580 E(ANGL)=2031.804 | | E(DIHE)=1537.112 E(IMPR)=243.061 E(VDW )=410.592 E(ELEC)=-14974.269 | | E(HARM)=0.000 E(CDIH)=17.303 E(NCS )=0.000 E(NOE )=34.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=550.510 E(kin)=47.368 temperature=3.378 | | Etotal =540.319 grad(E)=0.726 E(BOND)=78.891 E(ANGL)=49.592 | | E(DIHE)=77.717 E(IMPR)=21.317 E(VDW )=97.584 E(ELEC)=379.686 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1847.853 E(kin)=7089.264 temperature=505.595 | | Etotal =-8937.117 grad(E)=34.742 E(BOND)=2151.325 E(ANGL)=1985.122 | | E(DIHE)=1482.667 E(IMPR)=270.869 E(VDW )=315.784 E(ELEC)=-15193.432 | | E(HARM)=0.000 E(CDIH)=20.969 E(NCS )=0.000 E(NOE )=29.579 | | 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)=-1956.240 E(kin)=6995.420 temperature=498.902 | | Etotal =-8951.660 grad(E)=34.533 E(BOND)=2139.577 E(ANGL)=2028.971 | | E(DIHE)=1473.329 E(IMPR)=262.152 E(VDW )=300.235 E(ELEC)=-15207.706 | | E(HARM)=0.000 E(CDIH)=15.769 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.819 E(kin)=45.178 temperature=3.222 | | Etotal =84.153 grad(E)=0.245 E(BOND)=29.996 E(ANGL)=31.695 | | E(DIHE)=11.435 E(IMPR)=9.476 E(VDW )=10.000 E(ELEC)=75.748 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=9.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1503.013 E(kin)=7021.543 temperature=500.765 | | Etotal =-8524.556 grad(E)=35.094 E(BOND)=2192.188 E(ANGL)=2031.681 | | E(DIHE)=1534.339 E(IMPR)=243.891 E(VDW )=405.794 E(ELEC)=-14984.419 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=34.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=547.200 E(kin)=47.601 temperature=3.395 | | Etotal =536.517 grad(E)=0.722 E(BOND)=78.218 E(ANGL)=48.953 | | E(DIHE)=77.150 E(IMPR)=21.301 E(VDW )=98.079 E(ELEC)=374.712 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=7.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1971.640 E(kin)=6956.282 temperature=496.111 | | Etotal =-8927.923 grad(E)=34.854 E(BOND)=2193.447 E(ANGL)=1983.343 | | E(DIHE)=1454.861 E(IMPR)=271.677 E(VDW )=217.173 E(ELEC)=-15097.062 | | E(HARM)=0.000 E(CDIH)=10.161 E(NCS )=0.000 E(NOE )=38.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1947.404 E(kin)=7023.020 temperature=500.871 | | Etotal =-8970.425 grad(E)=34.605 E(BOND)=2139.119 E(ANGL)=2022.324 | | E(DIHE)=1463.431 E(IMPR)=261.245 E(VDW )=307.635 E(ELEC)=-15216.002 | | E(HARM)=0.000 E(CDIH)=16.695 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.750 E(kin)=42.697 temperature=3.045 | | Etotal =42.163 grad(E)=0.221 E(BOND)=35.993 E(ANGL)=33.652 | | E(DIHE)=10.956 E(IMPR)=10.726 E(VDW )=60.016 E(ELEC)=56.282 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1521.530 E(kin)=7021.604 temperature=500.770 | | Etotal =-8543.134 grad(E)=35.074 E(BOND)=2189.977 E(ANGL)=2031.291 | | E(DIHE)=1531.384 E(IMPR)=244.614 E(VDW )=401.704 E(ELEC)=-14994.068 | | E(HARM)=0.000 E(CDIH)=17.214 E(NCS )=0.000 E(NOE )=34.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=543.028 E(kin)=47.408 temperature=3.381 | | Etotal =532.794 grad(E)=0.715 E(BOND)=77.651 E(ANGL)=48.448 | | E(DIHE)=76.876 E(IMPR)=21.252 E(VDW )=98.760 E(ELEC)=369.909 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=7.454 | | 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 568901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1872.723 E(kin)=6982.238 temperature=497.962 | | Etotal =-8854.961 grad(E)=34.553 E(BOND)=2129.865 E(ANGL)=2023.001 | | E(DIHE)=1508.563 E(IMPR)=252.425 E(VDW )=216.292 E(ELEC)=-15028.969 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=30.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.246 E(kin)=6997.616 temperature=499.059 | | Etotal =-8915.862 grad(E)=34.687 E(BOND)=2152.720 E(ANGL)=2005.920 | | E(DIHE)=1482.047 E(IMPR)=266.748 E(VDW )=222.327 E(ELEC)=-15088.902 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=29.758 | | 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)=47.504 E(kin)=49.441 temperature=3.526 | | Etotal =65.842 grad(E)=0.249 E(BOND)=39.888 E(ANGL)=31.605 | | E(DIHE)=11.942 E(IMPR)=12.443 E(VDW )=13.876 E(ELEC)=36.079 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.111 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1537.398 E(kin)=7020.645 temperature=500.701 | | Etotal =-8558.043 grad(E)=35.058 E(BOND)=2188.487 E(ANGL)=2030.276 | | E(DIHE)=1529.411 E(IMPR)=245.500 E(VDW )=394.529 E(ELEC)=-14997.861 | | E(HARM)=0.000 E(CDIH)=17.066 E(NCS )=0.000 E(NOE )=34.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=537.790 E(kin)=47.723 temperature=3.404 | | Etotal =527.278 grad(E)=0.706 E(BOND)=76.847 E(ANGL)=48.146 | | E(DIHE)=75.978 E(IMPR)=21.414 E(VDW )=102.988 E(ELEC)=362.983 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=7.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1791.147 E(kin)=6956.123 temperature=496.100 | | Etotal =-8747.271 grad(E)=35.027 E(BOND)=2196.428 E(ANGL)=1987.168 | | E(DIHE)=1459.083 E(IMPR)=251.373 E(VDW )=283.668 E(ELEC)=-14983.559 | | E(HARM)=0.000 E(CDIH)=17.668 E(NCS )=0.000 E(NOE )=40.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.616 E(kin)=7001.651 temperature=499.347 | | Etotal =-8846.267 grad(E)=34.773 E(BOND)=2152.763 E(ANGL)=2016.670 | | E(DIHE)=1483.568 E(IMPR)=249.018 E(VDW )=265.047 E(ELEC)=-15061.121 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=31.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.537 E(kin)=44.743 temperature=3.191 | | Etotal =58.029 grad(E)=0.296 E(BOND)=32.618 E(ANGL)=29.593 | | E(DIHE)=14.975 E(IMPR)=6.448 E(VDW )=26.444 E(ELEC)=66.071 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1549.214 E(kin)=7019.914 temperature=500.649 | | Etotal =-8569.129 grad(E)=35.047 E(BOND)=2187.113 E(ANGL)=2029.753 | | E(DIHE)=1527.648 E(IMPR)=245.635 E(VDW )=389.549 E(ELEC)=-15000.294 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=34.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=530.689 E(kin)=47.752 temperature=3.406 | | Etotal =520.126 grad(E)=0.697 E(BOND)=75.937 E(ANGL)=47.638 | | E(DIHE)=75.080 E(IMPR)=21.048 E(VDW )=104.142 E(ELEC)=356.377 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1831.418 E(kin)=6994.338 temperature=498.825 | | Etotal =-8825.756 grad(E)=35.042 E(BOND)=2204.416 E(ANGL)=2030.457 | | E(DIHE)=1489.048 E(IMPR)=236.459 E(VDW )=229.036 E(ELEC)=-15058.758 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=29.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.275 E(kin)=7016.496 temperature=500.406 | | Etotal =-8829.772 grad(E)=34.831 E(BOND)=2152.713 E(ANGL)=1997.102 | | E(DIHE)=1478.507 E(IMPR)=241.172 E(VDW )=239.068 E(ELEC)=-14985.160 | | E(HARM)=0.000 E(CDIH)=13.524 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.149 E(kin)=46.903 temperature=3.345 | | Etotal =48.117 grad(E)=0.352 E(BOND)=40.266 E(ANGL)=34.180 | | E(DIHE)=13.359 E(IMPR)=8.909 E(VDW )=42.657 E(ELEC)=64.297 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1558.994 E(kin)=7019.788 temperature=500.640 | | Etotal =-8578.782 grad(E)=35.039 E(BOND)=2185.839 E(ANGL)=2028.544 | | E(DIHE)=1525.828 E(IMPR)=245.470 E(VDW )=383.976 E(ELEC)=-14999.734 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=34.386 | | 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 1350 steps ----------------------- | E(kin)+E(total)=523.162 E(kin)=47.725 temperature=3.404 | | Etotal =512.855 grad(E)=0.689 E(BOND)=75.200 E(ANGL)=47.609 | | E(DIHE)=74.303 E(IMPR)=20.742 E(VDW )=106.390 E(ELEC)=349.946 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=7.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1829.106 E(kin)=7020.325 temperature=500.679 | | Etotal =-8849.432 grad(E)=34.784 E(BOND)=2178.901 E(ANGL)=2016.334 | | E(DIHE)=1490.921 E(IMPR)=247.042 E(VDW )=160.676 E(ELEC)=-14995.972 | | E(HARM)=0.000 E(CDIH)=24.788 E(NCS )=0.000 E(NOE )=27.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.352 E(kin)=7011.133 temperature=500.023 | | Etotal =-8863.485 grad(E)=34.762 E(BOND)=2152.406 E(ANGL)=2041.282 | | E(DIHE)=1485.585 E(IMPR)=242.926 E(VDW )=183.448 E(ELEC)=-15012.005 | | E(HARM)=0.000 E(CDIH)=17.404 E(NCS )=0.000 E(NOE )=25.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.723 E(kin)=50.893 temperature=3.630 | | Etotal =62.796 grad(E)=0.247 E(BOND)=31.595 E(ANGL)=32.485 | | E(DIHE)=5.962 E(IMPR)=6.084 E(VDW )=13.739 E(ELEC)=34.161 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=2.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1569.472 E(kin)=7019.479 temperature=500.618 | | Etotal =-8588.950 grad(E)=35.029 E(BOND)=2184.645 E(ANGL)=2028.999 | | E(DIHE)=1524.390 E(IMPR)=245.379 E(VDW )=376.814 E(ELEC)=-15000.172 | | E(HARM)=0.000 E(CDIH)=16.928 E(NCS )=0.000 E(NOE )=34.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=516.678 E(kin)=47.869 temperature=3.414 | | Etotal =506.516 grad(E)=0.680 E(BOND)=74.345 E(ANGL)=47.212 | | E(DIHE)=73.354 E(IMPR)=20.406 E(VDW )=110.934 E(ELEC)=343.708 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1759.225 E(kin)=6988.567 temperature=498.414 | | Etotal =-8747.792 grad(E)=34.910 E(BOND)=2137.497 E(ANGL)=2086.326 | | E(DIHE)=1478.229 E(IMPR)=261.038 E(VDW )=232.296 E(ELEC)=-15000.274 | | E(HARM)=0.000 E(CDIH)=22.061 E(NCS )=0.000 E(NOE )=35.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.763 E(kin)=7001.752 temperature=499.354 | | Etotal =-8799.514 grad(E)=34.816 E(BOND)=2141.753 E(ANGL)=2008.176 | | E(DIHE)=1485.836 E(IMPR)=241.113 E(VDW )=192.680 E(ELEC)=-14925.019 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=40.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.534 E(kin)=46.860 temperature=3.342 | | Etotal =52.364 grad(E)=0.389 E(BOND)=39.783 E(ANGL)=33.026 | | E(DIHE)=6.187 E(IMPR)=7.498 E(VDW )=22.907 E(ELEC)=34.469 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=4.321 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1577.344 E(kin)=7018.867 temperature=500.575 | | Etotal =-8596.211 grad(E)=35.022 E(BOND)=2183.166 E(ANGL)=2028.281 | | E(DIHE)=1523.061 E(IMPR)=245.232 E(VDW )=370.465 E(ELEC)=-14997.581 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=509.414 E(kin)=47.944 temperature=3.419 | | Etotal =499.282 grad(E)=0.673 E(BOND)=73.841 E(ANGL)=46.948 | | E(DIHE)=72.430 E(IMPR)=20.115 E(VDW )=114.144 E(ELEC)=338.069 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=7.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1801.563 E(kin)=6986.937 temperature=498.297 | | Etotal =-8788.500 grad(E)=35.000 E(BOND)=2150.441 E(ANGL)=2018.584 | | E(DIHE)=1472.875 E(IMPR)=227.452 E(VDW )=225.810 E(ELEC)=-14934.257 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=35.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.213 E(kin)=7016.409 temperature=500.399 | | Etotal =-8844.622 grad(E)=34.722 E(BOND)=2146.372 E(ANGL)=2008.438 | | E(DIHE)=1462.165 E(IMPR)=235.798 E(VDW )=246.018 E(ELEC)=-14998.565 | | E(HARM)=0.000 E(CDIH)=18.730 E(NCS )=0.000 E(NOE )=36.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.831 E(kin)=44.711 temperature=3.189 | | Etotal =42.878 grad(E)=0.215 E(BOND)=36.340 E(ANGL)=32.874 | | E(DIHE)=9.123 E(IMPR)=11.162 E(VDW )=24.414 E(ELEC)=23.519 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1585.706 E(kin)=7018.785 temperature=500.569 | | Etotal =-8604.491 grad(E)=35.012 E(BOND)=2181.939 E(ANGL)=2027.619 | | E(DIHE)=1521.031 E(IMPR)=244.917 E(VDW )=366.316 E(ELEC)=-14997.613 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=34.346 | | 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 1500 steps ----------------------- | E(kin)+E(total)=502.900 E(kin)=47.841 temperature=3.412 | | Etotal =492.973 grad(E)=0.665 E(BOND)=73.201 E(ANGL)=46.684 | | E(DIHE)=72.066 E(IMPR)=19.953 E(VDW )=114.514 E(ELEC)=332.415 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=7.343 | | 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 558463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1678.198 E(kin)=6998.955 temperature=499.155 | | Etotal =-8677.153 grad(E)=35.352 E(BOND)=2163.129 E(ANGL)=2040.636 | | E(DIHE)=1472.208 E(IMPR)=247.315 E(VDW )=202.587 E(ELEC)=-14853.614 | | E(HARM)=0.000 E(CDIH)=29.629 E(NCS )=0.000 E(NOE )=20.958 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1769.505 E(kin)=6996.435 temperature=498.975 | | Etotal =-8765.939 grad(E)=34.896 E(BOND)=2164.408 E(ANGL)=2033.544 | | E(DIHE)=1478.555 E(IMPR)=246.572 E(VDW )=166.793 E(ELEC)=-14900.263 | | E(HARM)=0.000 E(CDIH)=15.816 E(NCS )=0.000 E(NOE )=28.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.996 E(kin)=44.353 temperature=3.163 | | Etotal =66.493 grad(E)=0.229 E(BOND)=34.849 E(ANGL)=46.094 | | E(DIHE)=5.816 E(IMPR)=9.953 E(VDW )=33.487 E(ELEC)=21.372 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1591.635 E(kin)=7018.065 temperature=500.517 | | Etotal =-8609.699 grad(E)=35.008 E(BOND)=2181.374 E(ANGL)=2027.810 | | E(DIHE)=1519.661 E(IMPR)=244.971 E(VDW )=359.880 E(ELEC)=-14994.473 | | E(HARM)=0.000 E(CDIH)=16.916 E(NCS )=0.000 E(NOE )=34.162 | | 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 1550 steps ----------------------- | E(kin)+E(total)=495.856 E(kin)=47.896 temperature=3.416 | | Etotal =485.942 grad(E)=0.656 E(BOND)=72.348 E(ANGL)=46.677 | | E(DIHE)=71.298 E(IMPR)=19.712 E(VDW )=118.192 E(ELEC)=327.484 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1811.451 E(kin)=6978.710 temperature=497.711 | | Etotal =-8790.161 grad(E)=35.196 E(BOND)=2196.583 E(ANGL)=2009.375 | | E(DIHE)=1445.723 E(IMPR)=238.689 E(VDW )=256.457 E(ELEC)=-14981.557 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=36.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.433 E(kin)=7027.340 temperature=501.179 | | Etotal =-8775.773 grad(E)=34.991 E(BOND)=2180.431 E(ANGL)=2031.225 | | E(DIHE)=1463.638 E(IMPR)=253.258 E(VDW )=226.561 E(ELEC)=-14978.690 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=32.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.166 E(kin)=50.760 temperature=3.620 | | Etotal =82.567 grad(E)=0.284 E(BOND)=36.988 E(ANGL)=46.447 | | E(DIHE)=9.121 E(IMPR)=5.007 E(VDW )=26.570 E(ELEC)=59.549 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1596.535 E(kin)=7018.354 temperature=500.538 | | Etotal =-8614.889 grad(E)=35.008 E(BOND)=2181.344 E(ANGL)=2027.917 | | E(DIHE)=1517.910 E(IMPR)=245.230 E(VDW )=355.714 E(ELEC)=-14993.980 | | E(HARM)=0.000 E(CDIH)=16.868 E(NCS )=0.000 E(NOE )=34.108 | | 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 1600 steps ----------------------- | E(kin)+E(total)=488.962 E(kin)=48.015 temperature=3.424 | | Etotal =479.383 grad(E)=0.647 E(BOND)=71.509 E(ANGL)=46.673 | | E(DIHE)=70.867 E(IMPR)=19.475 E(VDW )=118.714 E(ELEC)=322.510 | | E(HARM)=0.000 E(CDIH)=4.849 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 | ------------------------------------------------------------------------------- NBONDS: found 555873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1774.373 E(kin)=7078.638 temperature=504.837 | | Etotal =-8853.011 grad(E)=34.869 E(BOND)=2203.915 E(ANGL)=1960.147 | | E(DIHE)=1465.700 E(IMPR)=235.645 E(VDW )=216.030 E(ELEC)=-14983.325 | | E(HARM)=0.000 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=35.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.236 E(kin)=7007.748 temperature=499.782 | | Etotal =-8790.984 grad(E)=34.981 E(BOND)=2172.964 E(ANGL)=2016.082 | | E(DIHE)=1466.723 E(IMPR)=242.585 E(VDW )=219.334 E(ELEC)=-14963.926 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=39.452 | | 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)=23.044 E(kin)=34.617 temperature=2.469 | | Etotal =38.211 grad(E)=0.207 E(BOND)=35.314 E(ANGL)=33.067 | | E(DIHE)=7.901 E(IMPR)=6.426 E(VDW )=40.229 E(ELEC)=45.209 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=7.057 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1602.192 E(kin)=7018.033 temperature=500.515 | | Etotal =-8620.225 grad(E)=35.007 E(BOND)=2181.090 E(ANGL)=2027.558 | | E(DIHE)=1516.359 E(IMPR)=245.149 E(VDW )=351.581 E(ELEC)=-14993.069 | | E(HARM)=0.000 E(CDIH)=16.835 E(NCS )=0.000 E(NOE )=34.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=482.575 E(kin)=47.699 temperature=3.402 | | Etotal =473.075 grad(E)=0.639 E(BOND)=70.699 E(ANGL)=46.364 | | E(DIHE)=70.348 E(IMPR)=19.216 E(VDW )=119.421 E(ELEC)=317.725 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1735.433 E(kin)=7083.683 temperature=505.197 | | Etotal =-8819.116 grad(E)=34.310 E(BOND)=2106.906 E(ANGL)=2004.257 | | E(DIHE)=1468.519 E(IMPR)=235.442 E(VDW )=223.706 E(ELEC)=-14907.283 | | E(HARM)=0.000 E(CDIH)=12.479 E(NCS )=0.000 E(NOE )=36.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.974 E(kin)=7004.161 temperature=499.526 | | Etotal =-8799.135 grad(E)=34.925 E(BOND)=2165.128 E(ANGL)=2023.121 | | E(DIHE)=1473.314 E(IMPR)=233.571 E(VDW )=226.951 E(ELEC)=-14967.252 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=32.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.391 E(kin)=43.508 temperature=3.103 | | Etotal =54.224 grad(E)=0.307 E(BOND)=31.315 E(ANGL)=32.735 | | E(DIHE)=8.388 E(IMPR)=2.731 E(VDW )=17.639 E(ELEC)=43.129 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1607.863 E(kin)=7017.625 temperature=500.486 | | Etotal =-8625.487 grad(E)=35.005 E(BOND)=2180.621 E(ANGL)=2027.428 | | E(DIHE)=1515.093 E(IMPR)=244.809 E(VDW )=347.916 E(ELEC)=-14992.310 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=34.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=476.565 E(kin)=47.639 temperature=3.398 | | Etotal =467.138 grad(E)=0.631 E(BOND)=69.911 E(ANGL)=46.027 | | E(DIHE)=69.701 E(IMPR)=19.038 E(VDW )=119.560 E(ELEC)=313.135 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=7.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1831.007 E(kin)=7003.433 temperature=499.474 | | Etotal =-8834.441 grad(E)=34.528 E(BOND)=2117.999 E(ANGL)=2067.821 | | E(DIHE)=1475.974 E(IMPR)=242.593 E(VDW )=219.715 E(ELEC)=-15003.527 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=32.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.096 E(kin)=7021.795 temperature=500.783 | | Etotal =-8814.891 grad(E)=34.919 E(BOND)=2169.221 E(ANGL)=2022.960 | | E(DIHE)=1477.130 E(IMPR)=239.837 E(VDW )=164.369 E(ELEC)=-14938.908 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=35.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.995 E(kin)=43.716 temperature=3.118 | | Etotal =49.088 grad(E)=0.374 E(BOND)=32.483 E(ANGL)=32.156 | | E(DIHE)=8.543 E(IMPR)=7.916 E(VDW )=31.074 E(ELEC)=28.445 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1613.155 E(kin)=7017.744 temperature=500.495 | | Etotal =-8630.899 grad(E)=35.002 E(BOND)=2180.295 E(ANGL)=2027.300 | | E(DIHE)=1514.008 E(IMPR)=244.667 E(VDW )=342.671 E(ELEC)=-14990.784 | | E(HARM)=0.000 E(CDIH)=16.688 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 1750 steps ----------------------- | E(kin)+E(total)=470.747 E(kin)=47.536 temperature=3.390 | | Etotal =461.571 grad(E)=0.626 E(BOND)=69.149 E(ANGL)=45.695 | | E(DIHE)=69.004 E(IMPR)=18.830 E(VDW )=121.856 E(ELEC)=308.795 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1819.798 E(kin)=7038.680 temperature=501.988 | | Etotal =-8858.478 grad(E)=34.539 E(BOND)=2145.495 E(ANGL)=2024.401 | | E(DIHE)=1458.264 E(IMPR)=238.462 E(VDW )=138.328 E(ELEC)=-14917.208 | | E(HARM)=0.000 E(CDIH)=14.924 E(NCS )=0.000 E(NOE )=38.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.628 E(kin)=7010.480 temperature=499.976 | | Etotal =-8826.108 grad(E)=34.864 E(BOND)=2161.217 E(ANGL)=2020.642 | | E(DIHE)=1464.550 E(IMPR)=246.538 E(VDW )=197.274 E(ELEC)=-14959.182 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=28.459 | | 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)=19.751 E(kin)=43.167 temperature=3.079 | | Etotal =45.148 grad(E)=0.305 E(BOND)=26.823 E(ANGL)=30.709 | | E(DIHE)=9.211 E(IMPR)=6.134 E(VDW )=51.825 E(ELEC)=65.806 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=6.030 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1618.779 E(kin)=7017.542 temperature=500.480 | | Etotal =-8636.321 grad(E)=34.998 E(BOND)=2179.765 E(ANGL)=2027.115 | | E(DIHE)=1512.635 E(IMPR)=244.719 E(VDW )=338.632 E(ELEC)=-14989.906 | | E(HARM)=0.000 E(CDIH)=16.624 E(NCS )=0.000 E(NOE )=34.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=465.366 E(kin)=47.435 temperature=3.383 | | Etotal =456.306 grad(E)=0.620 E(BOND)=68.400 E(ANGL)=45.359 | | E(DIHE)=68.540 E(IMPR)=18.597 E(VDW )=122.808 E(ELEC)=304.718 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=7.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1786.866 E(kin)=7043.850 temperature=502.356 | | Etotal =-8830.717 grad(E)=34.862 E(BOND)=2158.893 E(ANGL)=2009.226 | | E(DIHE)=1466.215 E(IMPR)=230.315 E(VDW )=262.783 E(ELEC)=-14998.661 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=26.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.314 E(kin)=7008.453 temperature=499.832 | | Etotal =-8826.767 grad(E)=34.890 E(BOND)=2162.611 E(ANGL)=2024.345 | | E(DIHE)=1461.912 E(IMPR)=246.232 E(VDW )=183.369 E(ELEC)=-14950.304 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=31.578 | | 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)=17.613 E(kin)=32.408 temperature=2.311 | | Etotal =37.011 grad(E)=0.263 E(BOND)=34.402 E(ANGL)=27.989 | | E(DIHE)=7.093 E(IMPR)=6.823 E(VDW )=43.204 E(ELEC)=24.586 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.672 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1624.172 E(kin)=7017.297 temperature=500.463 | | Etotal =-8641.469 grad(E)=34.995 E(BOND)=2179.301 E(ANGL)=2027.040 | | E(DIHE)=1511.264 E(IMPR)=244.760 E(VDW )=334.436 E(ELEC)=-14988.836 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=34.026 | | 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 1850 steps ----------------------- | E(kin)+E(total)=460.182 E(kin)=47.115 temperature=3.360 | | Etotal =451.197 grad(E)=0.613 E(BOND)=67.763 E(ANGL)=44.980 | | E(DIHE)=68.115 E(IMPR)=18.380 E(VDW )=123.930 E(ELEC)=300.668 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=7.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1728.236 E(kin)=6987.495 temperature=498.337 | | Etotal =-8715.731 grad(E)=35.128 E(BOND)=2157.903 E(ANGL)=2052.268 | | E(DIHE)=1469.629 E(IMPR)=251.406 E(VDW )=235.992 E(ELEC)=-14924.172 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=29.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.148 E(kin)=7002.333 temperature=499.395 | | Etotal =-8786.481 grad(E)=34.929 E(BOND)=2162.955 E(ANGL)=2018.454 | | E(DIHE)=1469.941 E(IMPR)=252.567 E(VDW )=222.130 E(ELEC)=-14960.887 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=31.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.734 E(kin)=39.418 temperature=2.811 | | Etotal =52.611 grad(E)=0.295 E(BOND)=36.085 E(ANGL)=39.759 | | E(DIHE)=5.562 E(IMPR)=10.114 E(VDW )=31.289 E(ELEC)=32.089 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1628.382 E(kin)=7016.903 temperature=500.435 | | Etotal =-8645.285 grad(E)=34.994 E(BOND)=2178.871 E(ANGL)=2026.815 | | E(DIHE)=1510.176 E(IMPR)=244.965 E(VDW )=331.481 E(ELEC)=-14988.100 | | E(HARM)=0.000 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=33.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.836 E(kin)=46.990 temperature=3.351 | | Etotal =445.907 grad(E)=0.607 E(BOND)=67.173 E(ANGL)=44.872 | | E(DIHE)=67.544 E(IMPR)=18.253 E(VDW )=123.707 E(ELEC)=296.765 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1888.959 E(kin)=6995.702 temperature=498.923 | | Etotal =-8884.661 grad(E)=34.876 E(BOND)=2162.584 E(ANGL)=2032.774 | | E(DIHE)=1435.672 E(IMPR)=244.196 E(VDW )=201.066 E(ELEC)=-14997.854 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=23.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.053 E(kin)=7031.366 temperature=501.466 | | Etotal =-8841.420 grad(E)=34.786 E(BOND)=2153.252 E(ANGL)=2011.519 | | E(DIHE)=1456.626 E(IMPR)=250.978 E(VDW )=249.880 E(ELEC)=-15003.194 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=26.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.351 E(kin)=38.737 temperature=2.763 | | Etotal =73.811 grad(E)=0.243 E(BOND)=31.434 E(ANGL)=26.941 | | E(DIHE)=11.286 E(IMPR)=5.306 E(VDW )=17.250 E(ELEC)=49.023 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1633.040 E(kin)=7017.274 temperature=500.461 | | Etotal =-8650.314 grad(E)=34.988 E(BOND)=2178.214 E(ANGL)=2026.422 | | E(DIHE)=1508.803 E(IMPR)=245.119 E(VDW )=329.388 E(ELEC)=-14988.487 | | E(HARM)=0.000 E(CDIH)=16.445 E(NCS )=0.000 E(NOE )=33.781 | | 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 1950 steps ----------------------- | E(kin)+E(total)=450.006 E(kin)=46.853 temperature=3.341 | | Etotal =441.402 grad(E)=0.601 E(BOND)=66.620 E(ANGL)=44.568 | | E(DIHE)=67.232 E(IMPR)=18.063 E(VDW )=122.821 E(ELEC)=293.050 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=7.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1801.620 E(kin)=6887.290 temperature=491.191 | | Etotal =-8688.910 grad(E)=35.265 E(BOND)=2189.311 E(ANGL)=2050.211 | | E(DIHE)=1465.247 E(IMPR)=242.334 E(VDW )=155.840 E(ELEC)=-14844.118 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=37.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.344 E(kin)=6997.073 temperature=499.020 | | Etotal =-8839.417 grad(E)=34.801 E(BOND)=2151.498 E(ANGL)=1984.277 | | E(DIHE)=1464.383 E(IMPR)=242.123 E(VDW )=196.890 E(ELEC)=-14925.384 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=31.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.504 E(kin)=36.386 temperature=2.595 | | Etotal =42.194 grad(E)=0.230 E(BOND)=36.974 E(ANGL)=29.559 | | E(DIHE)=11.702 E(IMPR)=8.862 E(VDW )=29.238 E(ELEC)=46.846 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=4.947 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1638.273 E(kin)=7016.769 temperature=500.425 | | Etotal =-8655.041 grad(E)=34.984 E(BOND)=2177.546 E(ANGL)=2025.369 | | E(DIHE)=1507.693 E(IMPR)=245.044 E(VDW )=326.076 E(ELEC)=-14986.910 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=33.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=445.558 E(kin)=46.726 temperature=3.332 | | Etotal =436.899 grad(E)=0.595 E(BOND)=66.173 E(ANGL)=44.741 | | E(DIHE)=66.773 E(IMPR)=17.897 E(VDW )=123.114 E(ELEC)=289.626 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=7.181 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4704 SELRPN: 0 atoms have been selected out of 4704 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.02736 -0.03741 0.03860 ang. mom. [amu A/ps] : 23427.34114 127371.72730 -90105.21606 kin. ener. [Kcal/mol] : 1.02239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/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 12424 exclusions, 4287 interactions(1-4) and 8137 GB exclusions NBONDS: found 560574 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)=-587.758 E(kin)=7009.319 temperature=499.894 | | Etotal =-7597.077 grad(E)=34.778 E(BOND)=2147.574 E(ANGL)=2110.016 | | E(DIHE)=2442.079 E(IMPR)=339.267 E(VDW )=155.840 E(ELEC)=-14844.118 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=37.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-814.236 E(kin)=7024.169 temperature=500.953 | | Etotal =-7838.405 grad(E)=35.217 E(BOND)=2193.465 E(ANGL)=2058.872 | | E(DIHE)=2312.084 E(IMPR)=292.585 E(VDW )=121.664 E(ELEC)=-14852.295 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=24.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-676.451 E(kin)=7040.529 temperature=502.120 | | Etotal =-7716.980 grad(E)=35.478 E(BOND)=2219.195 E(ANGL)=2053.931 | | E(DIHE)=2348.205 E(IMPR)=299.856 E(VDW )=111.663 E(ELEC)=-14793.946 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=29.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.047 E(kin)=54.298 temperature=3.872 | | Etotal =99.756 grad(E)=0.348 E(BOND)=48.857 E(ANGL)=40.796 | | E(DIHE)=39.588 E(IMPR)=14.474 E(VDW )=17.266 E(ELEC)=47.540 | | E(HARM)=0.000 E(CDIH)=4.693 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 | ------------------------------------------------------------------------------- NBONDS: found 559524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-750.351 E(kin)=7006.610 temperature=499.701 | | Etotal =-7756.961 grad(E)=35.345 E(BOND)=2227.918 E(ANGL)=2091.815 | | E(DIHE)=2323.544 E(IMPR)=287.298 E(VDW )=182.123 E(ELEC)=-14908.537 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=29.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-785.188 E(kin)=7003.003 temperature=499.443 | | Etotal =-7788.191 grad(E)=35.365 E(BOND)=2213.178 E(ANGL)=2064.238 | | E(DIHE)=2318.362 E(IMPR)=288.408 E(VDW )=204.127 E(ELEC)=-14919.895 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.529 E(kin)=40.399 temperature=2.881 | | Etotal =42.222 grad(E)=0.157 E(BOND)=43.153 E(ANGL)=24.339 | | E(DIHE)=10.373 E(IMPR)=9.835 E(VDW )=31.404 E(ELEC)=41.397 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-730.820 E(kin)=7021.766 temperature=500.781 | | Etotal =-7752.586 grad(E)=35.421 E(BOND)=2216.186 E(ANGL)=2059.084 | | E(DIHE)=2333.283 E(IMPR)=294.132 E(VDW )=157.895 E(ELEC)=-14856.920 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=27.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=80.448 E(kin)=51.402 temperature=3.666 | | Etotal =84.467 grad(E)=0.275 E(BOND)=46.192 E(ANGL)=33.984 | | E(DIHE)=32.559 E(IMPR)=13.634 E(VDW )=52.721 E(ELEC)=77.153 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-747.112 E(kin)=7050.725 temperature=502.847 | | Etotal =-7797.838 grad(E)=35.415 E(BOND)=2252.232 E(ANGL)=1909.527 | | E(DIHE)=2304.869 E(IMPR)=281.668 E(VDW )=160.880 E(ELEC)=-14758.739 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=35.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-762.613 E(kin)=7011.410 temperature=500.043 | | Etotal =-7774.023 grad(E)=35.414 E(BOND)=2217.427 E(ANGL)=2010.369 | | E(DIHE)=2325.239 E(IMPR)=296.159 E(VDW )=173.643 E(ELEC)=-14843.916 | | E(HARM)=0.000 E(CDIH)=16.932 E(NCS )=0.000 E(NOE )=30.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.035 E(kin)=51.794 temperature=3.694 | | Etotal =53.903 grad(E)=0.175 E(BOND)=41.041 E(ANGL)=42.840 | | E(DIHE)=19.759 E(IMPR)=10.770 E(VDW )=15.183 E(ELEC)=65.940 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-741.418 E(kin)=7018.314 temperature=500.535 | | Etotal =-7759.731 grad(E)=35.419 E(BOND)=2216.600 E(ANGL)=2042.846 | | E(DIHE)=2330.602 E(IMPR)=294.808 E(VDW )=163.145 E(ELEC)=-14852.585 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=28.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.428 E(kin)=51.764 temperature=3.692 | | Etotal =76.336 grad(E)=0.247 E(BOND)=44.545 E(ANGL)=43.693 | | E(DIHE)=29.176 E(IMPR)=12.787 E(VDW )=44.553 E(ELEC)=73.861 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=4.792 | | 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 556313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-744.462 E(kin)=7052.019 temperature=502.939 | | Etotal =-7796.481 grad(E)=35.458 E(BOND)=2264.777 E(ANGL)=1997.534 | | E(DIHE)=2289.523 E(IMPR)=287.892 E(VDW )=89.215 E(ELEC)=-14783.737 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=38.645 | | 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)=-764.592 E(kin)=7010.813 temperature=500.000 | | Etotal =-7775.405 grad(E)=35.498 E(BOND)=2220.358 E(ANGL)=2004.720 | | E(DIHE)=2306.919 E(IMPR)=292.377 E(VDW )=130.653 E(ELEC)=-14781.230 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=36.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.643 E(kin)=39.263 temperature=2.800 | | Etotal =43.574 grad(E)=0.150 E(BOND)=32.315 E(ANGL)=47.246 | | E(DIHE)=12.065 E(IMPR)=5.558 E(VDW )=20.413 E(ELEC)=32.745 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-747.211 E(kin)=7016.439 temperature=500.401 | | Etotal =-7763.650 grad(E)=35.439 E(BOND)=2217.540 E(ANGL)=2033.314 | | E(DIHE)=2324.681 E(IMPR)=294.200 E(VDW )=155.022 E(ELEC)=-14834.746 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=30.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=62.292 E(kin)=49.047 temperature=3.498 | | Etotal =69.936 grad(E)=0.229 E(BOND)=41.856 E(ANGL)=47.565 | | E(DIHE)=27.928 E(IMPR)=11.465 E(VDW )=42.318 E(ELEC)=72.899 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=6.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.01005 0.02062 0.00125 ang. mom. [amu A/ps] : -48288.98770-120858.06987 -48067.52741 kin. ener. [Kcal/mol] : 0.14839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1033.868 E(kin)=6635.199 temperature=473.212 | | Etotal =-7669.067 grad(E)=34.918 E(BOND)=2219.469 E(ANGL)=2055.098 | | E(DIHE)=2289.523 E(IMPR)=403.049 E(VDW )=89.215 E(ELEC)=-14783.737 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=38.645 | | 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 554720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1282.807 E(kin)=6727.965 temperature=479.828 | | Etotal =-8010.772 grad(E)=34.073 E(BOND)=2123.567 E(ANGL)=1828.780 | | E(DIHE)=2305.184 E(IMPR)=328.932 E(VDW )=193.414 E(ELEC)=-14844.129 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=31.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1196.197 E(kin)=6691.724 temperature=477.243 | | Etotal =-7887.921 grad(E)=34.750 E(BOND)=2159.969 E(ANGL)=1957.243 | | E(DIHE)=2285.918 E(IMPR)=344.831 E(VDW )=124.847 E(ELEC)=-14816.509 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=40.801 | | 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)=107.554 E(kin)=56.275 temperature=4.013 | | Etotal =106.057 grad(E)=0.285 E(BOND)=36.993 E(ANGL)=62.981 | | E(DIHE)=10.297 E(IMPR)=20.598 E(VDW )=54.587 E(ELEC)=72.831 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1332.339 E(kin)=6731.448 temperature=480.076 | | Etotal =-8063.787 grad(E)=34.141 E(BOND)=2165.391 E(ANGL)=1874.498 | | E(DIHE)=2342.840 E(IMPR)=311.537 E(VDW )=174.002 E(ELEC)=-14973.388 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=25.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1296.096 E(kin)=6666.965 temperature=475.478 | | Etotal =-7963.061 grad(E)=34.609 E(BOND)=2155.813 E(ANGL)=1919.695 | | E(DIHE)=2319.417 E(IMPR)=322.757 E(VDW )=188.270 E(ELEC)=-14913.962 | | E(HARM)=0.000 E(CDIH)=15.860 E(NCS )=0.000 E(NOE )=29.090 | | 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)=18.209 E(kin)=49.231 temperature=3.511 | | Etotal =55.079 grad(E)=0.447 E(BOND)=48.489 E(ANGL)=42.619 | | E(DIHE)=15.453 E(IMPR)=10.329 E(VDW )=17.365 E(ELEC)=48.324 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1246.146 E(kin)=6679.345 temperature=476.360 | | Etotal =-7925.491 grad(E)=34.679 E(BOND)=2157.891 E(ANGL)=1938.469 | | E(DIHE)=2302.667 E(IMPR)=333.794 E(VDW )=156.558 E(ELEC)=-14865.236 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=34.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.895 E(kin)=54.301 temperature=3.873 | | Etotal =92.479 grad(E)=0.381 E(BOND)=43.176 E(ANGL)=56.956 | | E(DIHE)=21.283 E(IMPR)=19.680 E(VDW )=51.442 E(ELEC)=78.702 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=8.133 | | 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 552454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1446.179 E(kin)=6704.630 temperature=478.164 | | Etotal =-8150.809 grad(E)=34.263 E(BOND)=2099.288 E(ANGL)=1855.187 | | E(DIHE)=2321.701 E(IMPR)=330.619 E(VDW )=135.299 E(ELEC)=-14920.767 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=22.170 | | 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)=-1354.755 E(kin)=6674.413 temperature=476.009 | | Etotal =-8029.168 grad(E)=34.555 E(BOND)=2144.567 E(ANGL)=1920.850 | | E(DIHE)=2305.815 E(IMPR)=330.360 E(VDW )=168.757 E(ELEC)=-14941.118 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=28.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.450 E(kin)=53.241 temperature=3.797 | | Etotal =76.192 grad(E)=0.277 E(BOND)=46.315 E(ANGL)=34.141 | | E(DIHE)=11.764 E(IMPR)=11.027 E(VDW )=33.333 E(ELEC)=44.354 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1282.349 E(kin)=6677.701 temperature=476.243 | | Etotal =-7960.050 grad(E)=34.638 E(BOND)=2153.450 E(ANGL)=1932.596 | | E(DIHE)=2303.717 E(IMPR)=332.649 E(VDW )=160.625 E(ELEC)=-14890.530 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=32.838 | | 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 150 steps ----------------------- | E(kin)+E(total)=95.217 E(kin)=54.000 temperature=3.851 | | Etotal =100.126 grad(E)=0.355 E(BOND)=44.691 E(ANGL)=51.187 | | E(DIHE)=18.716 E(IMPR)=17.359 E(VDW )=46.558 E(ELEC)=77.876 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1431.002 E(kin)=6633.542 temperature=473.094 | | Etotal =-8064.544 grad(E)=34.711 E(BOND)=2143.061 E(ANGL)=1809.933 | | E(DIHE)=2320.992 E(IMPR)=320.924 E(VDW )=138.615 E(ELEC)=-14844.042 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=38.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1441.261 E(kin)=6657.933 temperature=474.833 | | Etotal =-8099.194 grad(E)=34.443 E(BOND)=2128.425 E(ANGL)=1876.737 | | E(DIHE)=2307.515 E(IMPR)=336.264 E(VDW )=142.246 E(ELEC)=-14937.475 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=31.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.768 E(kin)=37.789 temperature=2.695 | | Etotal =39.014 grad(E)=0.182 E(BOND)=40.932 E(ANGL)=45.346 | | E(DIHE)=9.466 E(IMPR)=11.244 E(VDW )=12.841 E(ELEC)=42.877 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1322.077 E(kin)=6672.759 temperature=475.891 | | Etotal =-7994.836 grad(E)=34.589 E(BOND)=2147.194 E(ANGL)=1918.631 | | E(DIHE)=2304.666 E(IMPR)=333.553 E(VDW )=156.030 E(ELEC)=-14902.266 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=32.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.808 E(kin)=51.159 temperature=3.649 | | Etotal =107.376 grad(E)=0.332 E(BOND)=45.102 E(ANGL)=55.355 | | E(DIHE)=16.966 E(IMPR)=16.127 E(VDW )=41.596 E(ELEC)=73.630 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=7.146 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.00609 -0.00112 0.02165 ang. mom. [amu A/ps] : -9879.05224 22200.04145 112349.74590 kin. ener. [Kcal/mol] : 0.14254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1601.190 E(kin)=6329.131 temperature=451.384 | | Etotal =-7930.321 grad(E)=34.206 E(BOND)=2094.487 E(ANGL)=1864.360 | | E(DIHE)=2320.992 E(IMPR)=449.293 E(VDW )=138.615 E(ELEC)=-14844.042 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=38.728 | | 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 551844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2080.652 E(kin)=6314.017 temperature=450.306 | | Etotal =-8394.669 grad(E)=33.437 E(BOND)=2023.231 E(ANGL)=1787.940 | | E(DIHE)=2289.940 E(IMPR)=390.321 E(VDW )=223.667 E(ELEC)=-15159.089 | | E(HARM)=0.000 E(CDIH)=15.899 E(NCS )=0.000 E(NOE )=33.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.058 E(kin)=6367.648 temperature=454.131 | | Etotal =-8193.705 grad(E)=33.761 E(BOND)=2068.082 E(ANGL)=1850.767 | | E(DIHE)=2296.554 E(IMPR)=398.897 E(VDW )=173.912 E(ELEC)=-15036.166 | | E(HARM)=0.000 E(CDIH)=15.913 E(NCS )=0.000 E(NOE )=38.336 | | 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 50 steps ----------------------- | E(kin)+E(total)=136.891 E(kin)=45.089 temperature=3.216 | | Etotal =145.980 grad(E)=0.299 E(BOND)=43.866 E(ANGL)=41.898 | | E(DIHE)=9.140 E(IMPR)=24.411 E(VDW )=47.011 E(ELEC)=128.548 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2099.107 E(kin)=6261.026 temperature=446.527 | | Etotal =-8360.133 grad(E)=33.658 E(BOND)=2089.762 E(ANGL)=1821.946 | | E(DIHE)=2316.176 E(IMPR)=365.787 E(VDW )=357.814 E(ELEC)=-15350.858 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=27.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.637 E(kin)=6311.284 temperature=450.111 | | Etotal =-8389.921 grad(E)=33.400 E(BOND)=2049.665 E(ANGL)=1821.313 | | E(DIHE)=2293.289 E(IMPR)=372.380 E(VDW )=275.185 E(ELEC)=-15242.331 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=27.406 | | 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)=37.411 E(kin)=40.103 temperature=2.860 | | Etotal =52.035 grad(E)=0.205 E(BOND)=39.624 E(ANGL)=31.529 | | E(DIHE)=10.491 E(IMPR)=16.585 E(VDW )=33.897 E(ELEC)=71.294 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1952.347 E(kin)=6339.466 temperature=452.121 | | Etotal =-8291.813 grad(E)=33.580 E(BOND)=2058.873 E(ANGL)=1836.040 | | E(DIHE)=2294.921 E(IMPR)=385.639 E(VDW )=224.549 E(ELEC)=-15139.249 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=32.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.302 E(kin)=51.136 temperature=3.647 | | Etotal =147.085 grad(E)=0.314 E(BOND)=42.802 E(ANGL)=39.896 | | E(DIHE)=9.974 E(IMPR)=24.724 E(VDW )=65.143 E(ELEC)=146.389 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=6.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2246.654 E(kin)=6369.414 temperature=454.257 | | Etotal =-8616.067 grad(E)=33.181 E(BOND)=2025.714 E(ANGL)=1718.439 | | E(DIHE)=2290.603 E(IMPR)=332.225 E(VDW )=327.444 E(ELEC)=-15353.934 | | E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=29.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.969 E(kin)=6330.572 temperature=451.486 | | Etotal =-8511.541 grad(E)=33.295 E(BOND)=2044.840 E(ANGL)=1796.212 | | E(DIHE)=2301.284 E(IMPR)=336.546 E(VDW )=338.881 E(ELEC)=-15374.474 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=29.584 | | 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)=45.828 E(kin)=54.212 temperature=3.866 | | Etotal =62.881 grad(E)=0.188 E(BOND)=41.082 E(ANGL)=40.035 | | E(DIHE)=7.146 E(IMPR)=6.815 E(VDW )=18.018 E(ELEC)=31.766 | | E(HARM)=0.000 E(CDIH)=4.806 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 150 steps ----------------------------- | E(kin)+E(total)=-2028.555 E(kin)=6336.501 temperature=451.909 | | Etotal =-8365.056 grad(E)=33.485 E(BOND)=2054.195 E(ANGL)=1822.764 | | E(DIHE)=2297.042 E(IMPR)=369.275 E(VDW )=262.659 E(ELEC)=-15217.657 | | E(HARM)=0.000 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=31.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.223 E(kin)=52.349 temperature=3.733 | | Etotal =162.695 grad(E)=0.309 E(BOND)=42.751 E(ANGL)=44.135 | | E(DIHE)=9.609 E(IMPR)=30.961 E(VDW )=76.434 E(ELEC)=164.069 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2231.129 E(kin)=6282.793 temperature=448.079 | | Etotal =-8513.923 grad(E)=33.153 E(BOND)=2026.571 E(ANGL)=1800.291 | | E(DIHE)=2288.259 E(IMPR)=343.819 E(VDW )=277.047 E(ELEC)=-15299.813 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=37.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.859 E(kin)=6305.198 temperature=449.677 | | Etotal =-8564.056 grad(E)=33.197 E(BOND)=2032.363 E(ANGL)=1777.342 | | E(DIHE)=2282.260 E(IMPR)=337.874 E(VDW )=303.816 E(ELEC)=-15346.712 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=35.275 | | 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)=20.627 E(kin)=38.546 temperature=2.749 | | Etotal =43.498 grad(E)=0.235 E(BOND)=44.350 E(ANGL)=28.158 | | E(DIHE)=8.665 E(IMPR)=6.149 E(VDW )=19.188 E(ELEC)=35.829 | | E(HARM)=0.000 E(CDIH)=3.525 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2086.131 E(kin)=6328.675 temperature=451.351 | | Etotal =-8414.806 grad(E)=33.413 E(BOND)=2048.737 E(ANGL)=1811.409 | | E(DIHE)=2293.347 E(IMPR)=361.424 E(VDW )=272.948 E(ELEC)=-15249.921 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=32.650 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.714 E(kin)=51.093 temperature=3.644 | | Etotal =166.585 grad(E)=0.318 E(BOND)=44.180 E(ANGL)=45.232 | | E(DIHE)=11.357 E(IMPR)=30.220 E(VDW )=69.219 E(ELEC)=153.729 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.04516 0.07389 -0.00267 ang. mom. [amu A/ps] : 112694.69333 157775.15650-222847.52917 kin. ener. [Kcal/mol] : 2.10957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2363.301 E(kin)=6001.843 temperature=428.042 | | Etotal =-8365.144 grad(E)=32.804 E(BOND)=1985.608 E(ANGL)=1852.505 | | E(DIHE)=2288.259 E(IMPR)=481.346 E(VDW )=277.047 E(ELEC)=-15299.813 | | E(HARM)=0.000 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=37.247 | | 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 551785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2806.737 E(kin)=5977.616 temperature=426.314 | | Etotal =-8784.353 grad(E)=32.156 E(BOND)=1953.595 E(ANGL)=1651.407 | | E(DIHE)=2295.168 E(IMPR)=362.406 E(VDW )=297.020 E(ELEC)=-15397.145 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=36.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.857 E(kin)=6013.256 temperature=428.856 | | Etotal =-8665.113 grad(E)=32.525 E(BOND)=1950.790 E(ANGL)=1738.636 | | E(DIHE)=2293.433 E(IMPR)=403.698 E(VDW )=285.881 E(ELEC)=-15388.193 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=36.558 | | 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)=126.656 E(kin)=59.760 temperature=4.262 | | Etotal =105.299 grad(E)=0.410 E(BOND)=44.110 E(ANGL)=43.143 | | E(DIHE)=11.866 E(IMPR)=22.975 E(VDW )=15.497 E(ELEC)=61.139 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=5.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2911.225 E(kin)=5974.999 temperature=426.128 | | Etotal =-8886.224 grad(E)=31.658 E(BOND)=1854.504 E(ANGL)=1693.018 | | E(DIHE)=2281.869 E(IMPR)=359.225 E(VDW )=289.045 E(ELEC)=-15422.918 | | E(HARM)=0.000 E(CDIH)=18.039 E(NCS )=0.000 E(NOE )=40.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.585 E(kin)=5971.115 temperature=425.851 | | Etotal =-8779.700 grad(E)=32.295 E(BOND)=1923.796 E(ANGL)=1717.572 | | E(DIHE)=2301.457 E(IMPR)=367.915 E(VDW )=286.651 E(ELEC)=-15427.309 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=33.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.541 E(kin)=50.169 temperature=3.578 | | Etotal =82.815 grad(E)=0.355 E(BOND)=39.068 E(ANGL)=39.644 | | E(DIHE)=8.524 E(IMPR)=20.722 E(VDW )=17.003 E(ELEC)=61.162 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=7.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2730.221 E(kin)=5992.185 temperature=427.353 | | Etotal =-8722.406 grad(E)=32.410 E(BOND)=1937.293 E(ANGL)=1728.104 | | E(DIHE)=2297.445 E(IMPR)=385.806 E(VDW )=286.266 E(ELEC)=-15407.751 | | E(HARM)=0.000 E(CDIH)=15.523 E(NCS )=0.000 E(NOE )=34.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.469 E(kin)=59.060 temperature=4.212 | | Etotal =110.705 grad(E)=0.401 E(BOND)=43.797 E(ANGL)=42.748 | | E(DIHE)=11.083 E(IMPR)=28.262 E(VDW )=16.272 E(ELEC)=64.202 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=6.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2960.280 E(kin)=6008.256 temperature=428.499 | | Etotal =-8968.536 grad(E)=31.961 E(BOND)=1855.931 E(ANGL)=1762.561 | | E(DIHE)=2275.862 E(IMPR)=335.785 E(VDW )=305.229 E(ELEC)=-15544.259 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=30.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2914.004 E(kin)=5967.858 temperature=425.618 | | Etotal =-8881.862 grad(E)=32.126 E(BOND)=1907.603 E(ANGL)=1719.700 | | E(DIHE)=2289.871 E(IMPR)=361.243 E(VDW )=295.546 E(ELEC)=-15501.869 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=32.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.652 E(kin)=51.447 temperature=3.669 | | Etotal =61.994 grad(E)=0.411 E(BOND)=45.973 E(ANGL)=35.193 | | E(DIHE)=10.744 E(IMPR)=10.891 E(VDW )=27.389 E(ELEC)=48.382 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2791.482 E(kin)=5984.076 temperature=426.775 | | Etotal =-8775.558 grad(E)=32.315 E(BOND)=1927.397 E(ANGL)=1725.303 | | E(DIHE)=2294.920 E(IMPR)=377.618 E(VDW )=289.359 E(ELEC)=-15439.124 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=34.150 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.024 E(kin)=57.785 temperature=4.121 | | Etotal =122.889 grad(E)=0.426 E(BOND)=46.681 E(ANGL)=40.581 | | E(DIHE)=11.537 E(IMPR)=26.573 E(VDW )=21.112 E(ELEC)=74.140 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2909.991 E(kin)=5888.467 temperature=419.956 | | Etotal =-8798.458 grad(E)=32.233 E(BOND)=1913.797 E(ANGL)=1722.939 | | E(DIHE)=2309.042 E(IMPR)=391.717 E(VDW )=269.697 E(ELEC)=-15456.515 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=35.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2982.200 E(kin)=5949.552 temperature=424.313 | | Etotal =-8931.753 grad(E)=32.066 E(BOND)=1895.135 E(ANGL)=1724.405 | | E(DIHE)=2296.762 E(IMPR)=362.247 E(VDW )=295.884 E(ELEC)=-15559.305 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=36.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.502 E(kin)=53.451 temperature=3.812 | | Etotal =65.975 grad(E)=0.307 E(BOND)=36.779 E(ANGL)=41.145 | | E(DIHE)=15.224 E(IMPR)=16.292 E(VDW )=32.877 E(ELEC)=75.712 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=6.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2839.161 E(kin)=5975.445 temperature=426.159 | | Etotal =-8814.607 grad(E)=32.253 E(BOND)=1919.331 E(ANGL)=1725.078 | | E(DIHE)=2295.381 E(IMPR)=373.776 E(VDW )=290.990 E(ELEC)=-15469.169 | | E(HARM)=0.000 E(CDIH)=15.297 E(NCS )=0.000 E(NOE )=34.709 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.780 E(kin)=58.669 temperature=4.184 | | Etotal =130.341 grad(E)=0.414 E(BOND)=46.558 E(ANGL)=40.725 | | E(DIHE)=12.586 E(IMPR)=25.303 E(VDW )=24.749 E(ELEC)=90.905 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=6.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.02236 -0.04000 -0.00400 ang. mom. [amu A/ps] : 60022.87586 77388.86231 136069.20378 kin. ener. [Kcal/mol] : 0.59484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2992.616 E(kin)=5635.224 temperature=401.895 | | Etotal =-8627.840 grad(E)=32.009 E(BOND)=1877.801 E(ANGL)=1772.866 | | E(DIHE)=2309.042 E(IMPR)=548.403 E(VDW )=269.697 E(ELEC)=-15456.515 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=35.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3454.154 E(kin)=5611.476 temperature=400.202 | | Etotal =-9065.630 grad(E)=31.640 E(BOND)=1892.655 E(ANGL)=1635.647 | | E(DIHE)=2293.899 E(IMPR)=401.742 E(VDW )=293.098 E(ELEC)=-15623.606 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=26.906 | | 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)=-3284.230 E(kin)=5666.059 temperature=404.095 | | Etotal =-8950.289 grad(E)=31.575 E(BOND)=1876.671 E(ANGL)=1674.522 | | E(DIHE)=2296.094 E(IMPR)=432.584 E(VDW )=250.523 E(ELEC)=-15527.623 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=32.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.300 E(kin)=54.855 temperature=3.912 | | Etotal =140.024 grad(E)=0.379 E(BOND)=42.453 E(ANGL)=32.976 | | E(DIHE)=12.288 E(IMPR)=35.805 E(VDW )=21.280 E(ELEC)=71.635 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=4.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3626.456 E(kin)=5615.953 temperature=400.521 | | Etotal =-9242.410 grad(E)=30.916 E(BOND)=1812.327 E(ANGL)=1632.758 | | E(DIHE)=2303.595 E(IMPR)=363.561 E(VDW )=331.600 E(ELEC)=-15720.401 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=23.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.637 E(kin)=5628.498 temperature=401.416 | | Etotal =-9181.135 grad(E)=31.195 E(BOND)=1839.897 E(ANGL)=1612.061 | | E(DIHE)=2283.009 E(IMPR)=394.919 E(VDW )=303.953 E(ELEC)=-15657.574 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=28.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.269 E(kin)=40.739 temperature=2.905 | | Etotal =63.338 grad(E)=0.306 E(BOND)=37.163 E(ANGL)=28.813 | | E(DIHE)=7.095 E(IMPR)=16.551 E(VDW )=21.603 E(ELEC)=42.303 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=2.768 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3418.433 E(kin)=5647.279 temperature=402.755 | | Etotal =-9065.712 grad(E)=31.385 E(BOND)=1858.284 E(ANGL)=1643.291 | | E(DIHE)=2289.552 E(IMPR)=413.752 E(VDW )=277.238 E(ELEC)=-15592.599 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=30.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.040 E(kin)=51.837 temperature=3.697 | | Etotal =158.530 grad(E)=0.393 E(BOND)=43.929 E(ANGL)=43.979 | | E(DIHE)=11.978 E(IMPR)=33.655 E(VDW )=34.256 E(ELEC)=87.649 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=4.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3823.898 E(kin)=5608.603 temperature=399.997 | | Etotal =-9432.501 grad(E)=30.969 E(BOND)=1842.719 E(ANGL)=1582.024 | | E(DIHE)=2296.641 E(IMPR)=373.396 E(VDW )=382.694 E(ELEC)=-15969.709 | | E(HARM)=0.000 E(CDIH)=11.631 E(NCS )=0.000 E(NOE )=48.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.740 E(kin)=5632.880 temperature=401.728 | | Etotal =-9367.620 grad(E)=30.999 E(BOND)=1830.225 E(ANGL)=1582.569 | | E(DIHE)=2297.995 E(IMPR)=394.618 E(VDW )=363.738 E(ELEC)=-15886.101 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=33.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.815 E(kin)=33.776 temperature=2.409 | | Etotal =64.869 grad(E)=0.237 E(BOND)=34.785 E(ANGL)=23.941 | | E(DIHE)=5.595 E(IMPR)=20.924 E(VDW )=36.617 E(ELEC)=89.288 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=7.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3523.869 E(kin)=5642.479 temperature=402.413 | | Etotal =-9166.348 grad(E)=31.257 E(BOND)=1848.931 E(ANGL)=1623.050 | | E(DIHE)=2292.366 E(IMPR)=407.374 E(VDW )=306.071 E(ELEC)=-15690.433 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=31.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.378 E(kin)=47.093 temperature=3.359 | | Etotal =195.991 grad(E)=0.394 E(BOND)=43.183 E(ANGL)=47.957 | | E(DIHE)=11.042 E(IMPR)=31.343 E(VDW )=53.777 E(ELEC)=164.079 | | E(HARM)=0.000 E(CDIH)=3.611 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 559433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3870.066 E(kin)=5534.241 temperature=394.693 | | Etotal =-9404.307 grad(E)=31.249 E(BOND)=1811.730 E(ANGL)=1581.796 | | E(DIHE)=2297.564 E(IMPR)=382.971 E(VDW )=421.827 E(ELEC)=-15942.943 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=27.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3863.094 E(kin)=5613.766 temperature=400.365 | | Etotal =-9476.860 grad(E)=30.836 E(BOND)=1829.543 E(ANGL)=1565.292 | | E(DIHE)=2290.546 E(IMPR)=395.223 E(VDW )=367.694 E(ELEC)=-15970.562 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=33.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.578 E(kin)=37.719 temperature=2.690 | | Etotal =44.292 grad(E)=0.281 E(BOND)=43.030 E(ANGL)=32.543 | | E(DIHE)=10.330 E(IMPR)=7.763 E(VDW )=20.999 E(ELEC)=39.748 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=8.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3608.675 E(kin)=5635.301 temperature=401.901 | | Etotal =-9243.976 grad(E)=31.151 E(BOND)=1844.084 E(ANGL)=1608.611 | | E(DIHE)=2291.911 E(IMPR)=404.336 E(VDW )=321.477 E(ELEC)=-15760.465 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=32.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.171 E(kin)=46.622 temperature=3.325 | | Etotal =217.665 grad(E)=0.411 E(BOND)=43.954 E(ANGL)=51.139 | | E(DIHE)=10.897 E(IMPR)=27.920 E(VDW )=54.692 E(ELEC)=187.883 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00097 -0.04129 0.06499 ang. mom. [amu A/ps] : 29697.40060 78314.87615 53209.14032 kin. ener. [Kcal/mol] : 1.66661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3970.871 E(kin)=5269.050 temperature=375.780 | | Etotal =-9239.921 grad(E)=31.080 E(BOND)=1777.659 E(ANGL)=1627.064 | | E(DIHE)=2297.564 E(IMPR)=536.160 E(VDW )=421.827 E(ELEC)=-15942.943 | | E(HARM)=0.000 E(CDIH)=15.191 E(NCS )=0.000 E(NOE )=27.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4461.035 E(kin)=5331.022 temperature=380.200 | | Etotal =-9792.057 grad(E)=29.952 E(BOND)=1720.671 E(ANGL)=1489.379 | | E(DIHE)=2311.479 E(IMPR)=349.037 E(VDW )=429.814 E(ELEC)=-16136.509 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=35.926 | | 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)=-4261.401 E(kin)=5319.649 temperature=379.389 | | Etotal =-9581.051 grad(E)=30.574 E(BOND)=1796.087 E(ANGL)=1542.929 | | E(DIHE)=2299.710 E(IMPR)=405.135 E(VDW )=420.724 E(ELEC)=-16092.685 | | E(HARM)=0.000 E(CDIH)=14.582 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.053 E(kin)=46.317 temperature=3.303 | | Etotal =138.985 grad(E)=0.321 E(BOND)=42.620 E(ANGL)=36.822 | | E(DIHE)=8.047 E(IMPR)=39.831 E(VDW )=17.791 E(ELEC)=59.981 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4609.795 E(kin)=5318.556 temperature=379.311 | | Etotal =-9928.351 grad(E)=29.742 E(BOND)=1749.427 E(ANGL)=1468.599 | | E(DIHE)=2312.401 E(IMPR)=350.282 E(VDW )=452.786 E(ELEC)=-16308.134 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=33.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4535.699 E(kin)=5275.782 temperature=376.261 | | Etotal =-9811.481 grad(E)=30.182 E(BOND)=1764.866 E(ANGL)=1491.050 | | E(DIHE)=2311.676 E(IMPR)=360.683 E(VDW )=504.529 E(ELEC)=-16290.074 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=34.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.720 E(kin)=44.911 temperature=3.203 | | Etotal =56.417 grad(E)=0.389 E(BOND)=39.913 E(ANGL)=25.992 | | E(DIHE)=8.064 E(IMPR)=12.026 E(VDW )=43.969 E(ELEC)=56.737 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4398.550 E(kin)=5297.716 temperature=377.825 | | Etotal =-9696.266 grad(E)=30.378 E(BOND)=1780.476 E(ANGL)=1516.989 | | E(DIHE)=2305.693 E(IMPR)=382.909 E(VDW )=462.626 E(ELEC)=-16191.380 | | E(HARM)=0.000 E(CDIH)=13.046 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.140 E(kin)=50.618 temperature=3.610 | | Etotal =156.602 grad(E)=0.407 E(BOND)=44.141 E(ANGL)=41.092 | | E(DIHE)=10.034 E(IMPR)=36.873 E(VDW )=53.672 E(ELEC)=114.669 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4701.603 E(kin)=5261.670 temperature=375.254 | | Etotal =-9963.273 grad(E)=29.726 E(BOND)=1720.646 E(ANGL)=1481.508 | | E(DIHE)=2295.880 E(IMPR)=380.620 E(VDW )=516.228 E(ELEC)=-16400.367 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4672.533 E(kin)=5268.039 temperature=375.708 | | Etotal =-9940.572 grad(E)=29.999 E(BOND)=1742.892 E(ANGL)=1503.738 | | E(DIHE)=2304.273 E(IMPR)=372.812 E(VDW )=478.614 E(ELEC)=-16387.393 | | E(HARM)=0.000 E(CDIH)=13.017 E(NCS )=0.000 E(NOE )=31.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.842 E(kin)=41.611 temperature=2.968 | | Etotal =49.611 grad(E)=0.396 E(BOND)=41.597 E(ANGL)=36.378 | | E(DIHE)=7.131 E(IMPR)=16.652 E(VDW )=11.155 E(ELEC)=25.524 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4489.878 E(kin)=5287.824 temperature=377.119 | | Etotal =-9777.701 grad(E)=30.251 E(BOND)=1767.948 E(ANGL)=1512.572 | | E(DIHE)=2305.220 E(IMPR)=379.544 E(VDW )=467.956 E(ELEC)=-16256.717 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=32.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.228 E(kin)=49.810 temperature=3.552 | | Etotal =174.452 grad(E)=0.441 E(BOND)=46.793 E(ANGL)=40.073 | | E(DIHE)=9.194 E(IMPR)=31.960 E(VDW )=44.931 E(ELEC)=132.368 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4638.488 E(kin)=5239.246 temperature=373.655 | | Etotal =-9877.734 grad(E)=30.138 E(BOND)=1768.672 E(ANGL)=1525.560 | | E(DIHE)=2305.056 E(IMPR)=370.143 E(VDW )=553.882 E(ELEC)=-16446.315 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=28.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4690.176 E(kin)=5250.521 temperature=374.459 | | Etotal =-9940.697 grad(E)=29.951 E(BOND)=1745.370 E(ANGL)=1492.975 | | E(DIHE)=2301.656 E(IMPR)=379.554 E(VDW )=493.594 E(ELEC)=-16398.270 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.156 E(kin)=37.734 temperature=2.691 | | Etotal =46.332 grad(E)=0.400 E(BOND)=37.770 E(ANGL)=41.006 | | E(DIHE)=9.968 E(IMPR)=8.945 E(VDW )=53.893 E(ELEC)=47.166 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=4.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4539.952 E(kin)=5278.498 temperature=376.454 | | Etotal =-9818.450 grad(E)=30.176 E(BOND)=1762.304 E(ANGL)=1507.673 | | E(DIHE)=2304.329 E(IMPR)=379.546 E(VDW )=474.365 E(ELEC)=-16292.105 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=32.995 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.445 E(kin)=49.776 temperature=3.550 | | Etotal =168.354 grad(E)=0.450 E(BOND)=45.765 E(ANGL)=41.192 | | E(DIHE)=9.519 E(IMPR)=28.038 E(VDW )=48.615 E(ELEC)=132.114 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.02816 0.03105 0.02953 ang. mom. [amu A/ps] : 20447.08514 16980.27873 109560.69471 kin. ener. [Kcal/mol] : 0.73917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4832.167 E(kin)=4881.828 temperature=348.164 | | Etotal =-9713.996 grad(E)=30.102 E(BOND)=1737.381 E(ANGL)=1572.532 | | E(DIHE)=2305.056 E(IMPR)=518.201 E(VDW )=553.882 E(ELEC)=-16446.315 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=28.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5306.590 E(kin)=4928.833 temperature=351.517 | | Etotal =-10235.423 grad(E)=29.069 E(BOND)=1663.695 E(ANGL)=1422.621 | | E(DIHE)=2294.430 E(IMPR)=373.112 E(VDW )=444.728 E(ELEC)=-16480.382 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=33.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5111.837 E(kin)=4966.270 temperature=354.187 | | Etotal =-10078.107 grad(E)=29.326 E(BOND)=1700.371 E(ANGL)=1457.032 | | E(DIHE)=2293.303 E(IMPR)=388.654 E(VDW )=465.535 E(ELEC)=-16429.436 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=33.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.168 E(kin)=32.944 temperature=2.350 | | Etotal =129.017 grad(E)=0.292 E(BOND)=31.558 E(ANGL)=37.089 | | E(DIHE)=9.728 E(IMPR)=39.899 E(VDW )=41.418 E(ELEC)=25.844 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5357.907 E(kin)=4920.717 temperature=350.938 | | Etotal =-10278.624 grad(E)=28.878 E(BOND)=1665.738 E(ANGL)=1384.040 | | E(DIHE)=2317.271 E(IMPR)=370.019 E(VDW )=452.539 E(ELEC)=-16517.305 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=40.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5349.424 E(kin)=4913.471 temperature=350.421 | | Etotal =-10262.895 grad(E)=29.035 E(BOND)=1676.338 E(ANGL)=1414.961 | | E(DIHE)=2303.900 E(IMPR)=350.542 E(VDW )=469.943 E(ELEC)=-16528.990 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=36.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.258 E(kin)=29.487 temperature=2.103 | | Etotal =31.003 grad(E)=0.172 E(BOND)=26.965 E(ANGL)=21.568 | | E(DIHE)=7.766 E(IMPR)=16.701 E(VDW )=29.143 E(ELEC)=32.017 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5230.630 E(kin)=4939.871 temperature=352.304 | | Etotal =-10170.501 grad(E)=29.180 E(BOND)=1688.354 E(ANGL)=1435.996 | | E(DIHE)=2298.602 E(IMPR)=369.598 E(VDW )=467.739 E(ELEC)=-16479.213 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=34.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.113 E(kin)=40.918 temperature=2.918 | | Etotal =131.681 grad(E)=0.281 E(BOND)=31.716 E(ANGL)=36.917 | | E(DIHE)=10.273 E(IMPR)=36.035 E(VDW )=35.878 E(ELEC)=57.656 | | E(HARM)=0.000 E(CDIH)=3.276 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 | ------------------------------------------------------------------------------- NBONDS: found 571311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5443.676 E(kin)=4935.567 temperature=351.997 | | Etotal =-10379.243 grad(E)=28.964 E(BOND)=1671.629 E(ANGL)=1403.341 | | E(DIHE)=2302.843 E(IMPR)=331.947 E(VDW )=484.238 E(ELEC)=-16621.884 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=38.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5392.623 E(kin)=4919.170 temperature=350.827 | | Etotal =-10311.793 grad(E)=28.957 E(BOND)=1669.457 E(ANGL)=1390.721 | | E(DIHE)=2308.130 E(IMPR)=347.857 E(VDW )=474.962 E(ELEC)=-16547.543 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=32.899 | | 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)=31.675 E(kin)=28.616 temperature=2.041 | | Etotal =44.874 grad(E)=0.196 E(BOND)=29.347 E(ANGL)=14.856 | | E(DIHE)=4.389 E(IMPR)=15.063 E(VDW )=17.749 E(ELEC)=46.669 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.727 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5284.628 E(kin)=4932.970 temperature=351.812 | | Etotal =-10217.598 grad(E)=29.106 E(BOND)=1682.055 E(ANGL)=1420.905 | | E(DIHE)=2301.778 E(IMPR)=362.351 E(VDW )=470.146 E(ELEC)=-16501.990 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=34.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.104 E(kin)=38.528 temperature=2.748 | | Etotal =129.103 grad(E)=0.276 E(BOND)=32.203 E(ANGL)=37.917 | | E(DIHE)=9.847 E(IMPR)=32.347 E(VDW )=31.221 E(ELEC)=63.085 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5432.078 E(kin)=4904.605 temperature=349.789 | | Etotal =-10336.684 grad(E)=28.694 E(BOND)=1657.565 E(ANGL)=1414.895 | | E(DIHE)=2296.258 E(IMPR)=341.496 E(VDW )=542.264 E(ELEC)=-16629.247 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=29.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5463.105 E(kin)=4904.720 temperature=349.797 | | Etotal =-10367.826 grad(E)=28.777 E(BOND)=1664.145 E(ANGL)=1398.785 | | E(DIHE)=2307.134 E(IMPR)=342.594 E(VDW )=512.140 E(ELEC)=-16641.842 | | E(HARM)=0.000 E(CDIH)=12.785 E(NCS )=0.000 E(NOE )=36.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.898 E(kin)=35.039 temperature=2.499 | | Etotal =43.129 grad(E)=0.353 E(BOND)=30.224 E(ANGL)=26.521 | | E(DIHE)=8.680 E(IMPR)=10.598 E(VDW )=33.804 E(ELEC)=32.779 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5329.247 E(kin)=4925.908 temperature=351.308 | | Etotal =-10255.155 grad(E)=29.024 E(BOND)=1677.578 E(ANGL)=1415.375 | | E(DIHE)=2303.117 E(IMPR)=357.412 E(VDW )=480.645 E(ELEC)=-16536.953 | | E(HARM)=0.000 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=34.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.407 E(kin)=39.622 temperature=2.826 | | Etotal =131.138 grad(E)=0.330 E(BOND)=32.654 E(ANGL)=36.686 | | E(DIHE)=9.846 E(IMPR)=29.766 E(VDW )=36.707 E(ELEC)=83.190 | | E(HARM)=0.000 E(CDIH)=2.936 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] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.07985 0.03656 -0.03905 ang. mom. [amu A/ps] : 20189.35924 -28391.80860-132284.40243 kin. ener. [Kcal/mol] : 2.59649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5635.148 E(kin)=4549.864 temperature=324.489 | | Etotal =-10185.012 grad(E)=28.762 E(BOND)=1627.470 E(ANGL)=1460.064 | | E(DIHE)=2296.258 E(IMPR)=478.094 E(VDW )=542.264 E(ELEC)=-16629.247 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=29.953 | | 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 574199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6112.002 E(kin)=4556.051 temperature=324.930 | | Etotal =-10668.053 grad(E)=28.037 E(BOND)=1589.055 E(ANGL)=1328.537 | | E(DIHE)=2316.642 E(IMPR)=324.767 E(VDW )=455.548 E(ELEC)=-16725.659 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=32.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5905.312 E(kin)=4615.917 temperature=329.200 | | Etotal =-10521.230 grad(E)=28.255 E(BOND)=1614.932 E(ANGL)=1347.739 | | E(DIHE)=2307.799 E(IMPR)=365.333 E(VDW )=476.373 E(ELEC)=-16681.905 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=35.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.260 E(kin)=40.629 temperature=2.898 | | Etotal =137.424 grad(E)=0.267 E(BOND)=31.259 E(ANGL)=39.085 | | E(DIHE)=5.317 E(IMPR)=38.319 E(VDW )=20.423 E(ELEC)=52.739 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=3.830 | | 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 574436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6177.845 E(kin)=4544.415 temperature=324.101 | | Etotal =-10722.260 grad(E)=27.865 E(BOND)=1543.452 E(ANGL)=1336.801 | | E(DIHE)=2309.497 E(IMPR)=352.084 E(VDW )=485.040 E(ELEC)=-16803.111 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=42.739 | | 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)=-6157.349 E(kin)=4564.072 temperature=325.502 | | Etotal =-10721.421 grad(E)=27.925 E(BOND)=1588.546 E(ANGL)=1326.691 | | E(DIHE)=2311.944 E(IMPR)=335.176 E(VDW )=461.192 E(ELEC)=-16793.995 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=36.586 | | 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)=16.252 E(kin)=30.860 temperature=2.201 | | Etotal =30.481 grad(E)=0.240 E(BOND)=33.690 E(ANGL)=24.763 | | E(DIHE)=7.032 E(IMPR)=16.822 E(VDW )=14.554 E(ELEC)=36.505 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=4.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6031.330 E(kin)=4589.995 temperature=327.351 | | Etotal =-10621.325 grad(E)=28.090 E(BOND)=1601.739 E(ANGL)=1337.215 | | E(DIHE)=2309.871 E(IMPR)=350.254 E(VDW )=468.783 E(ELEC)=-16737.950 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.779 E(kin)=44.424 temperature=3.168 | | Etotal =141.161 grad(E)=0.303 E(BOND)=35.073 E(ANGL)=34.368 | | E(DIHE)=6.569 E(IMPR)=33.212 E(VDW )=19.289 E(ELEC)=72.098 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=4.269 | | 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 575899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6350.683 E(kin)=4532.431 temperature=323.246 | | Etotal =-10883.114 grad(E)=27.832 E(BOND)=1588.394 E(ANGL)=1290.521 | | E(DIHE)=2299.345 E(IMPR)=337.070 E(VDW )=517.949 E(ELEC)=-16955.493 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=28.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6260.894 E(kin)=4578.301 temperature=326.517 | | Etotal =-10839.195 grad(E)=27.794 E(BOND)=1586.866 E(ANGL)=1321.185 | | E(DIHE)=2299.770 E(IMPR)=325.991 E(VDW )=505.839 E(ELEC)=-16926.808 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=35.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.977 E(kin)=24.125 temperature=1.721 | | Etotal =65.453 grad(E)=0.174 E(BOND)=27.399 E(ANGL)=29.776 | | E(DIHE)=7.025 E(IMPR)=12.417 E(VDW )=9.926 E(ELEC)=40.258 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6107.852 E(kin)=4586.097 temperature=327.073 | | Etotal =-10693.948 grad(E)=27.991 E(BOND)=1596.782 E(ANGL)=1331.872 | | E(DIHE)=2306.504 E(IMPR)=342.167 E(VDW )=481.135 E(ELEC)=-16800.903 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.449 E(kin)=39.244 temperature=2.799 | | Etotal =158.936 grad(E)=0.301 E(BOND)=33.458 E(ANGL)=33.765 | | E(DIHE)=8.240 E(IMPR)=30.291 E(VDW )=24.208 E(ELEC)=109.232 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=4.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6323.697 E(kin)=4580.217 temperature=326.654 | | Etotal =-10903.914 grad(E)=27.837 E(BOND)=1562.072 E(ANGL)=1303.893 | | E(DIHE)=2300.826 E(IMPR)=320.308 E(VDW )=673.942 E(ELEC)=-17122.551 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=37.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6338.769 E(kin)=4555.117 temperature=324.864 | | Etotal =-10893.885 grad(E)=27.694 E(BOND)=1581.527 E(ANGL)=1308.797 | | E(DIHE)=2294.318 E(IMPR)=315.586 E(VDW )=617.274 E(ELEC)=-17059.809 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=34.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.657 E(kin)=21.035 temperature=1.500 | | Etotal =23.857 grad(E)=0.167 E(BOND)=28.562 E(ANGL)=26.549 | | E(DIHE)=6.169 E(IMPR)=17.333 E(VDW )=37.215 E(ELEC)=40.451 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6165.581 E(kin)=4578.352 temperature=326.521 | | Etotal =-10743.933 grad(E)=27.917 E(BOND)=1592.968 E(ANGL)=1326.103 | | E(DIHE)=2303.458 E(IMPR)=335.522 E(VDW )=515.169 E(ELEC)=-16865.629 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=35.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.726 E(kin)=38.021 temperature=2.712 | | Etotal =163.043 grad(E)=0.303 E(BOND)=32.972 E(ANGL)=33.632 | | E(DIHE)=9.396 E(IMPR)=29.929 E(VDW )=65.275 E(ELEC)=148.076 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.02116 -0.01107 0.00101 ang. mom. [amu A/ps] : 39145.79283 46011.69698 84619.84291 kin. ener. [Kcal/mol] : 0.16063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6491.894 E(kin)=4272.090 temperature=304.679 | | Etotal =-10763.984 grad(E)=28.057 E(BOND)=1535.418 E(ANGL)=1345.370 | | E(DIHE)=2300.826 E(IMPR)=445.416 E(VDW )=673.942 E(ELEC)=-17122.551 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=37.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7054.975 E(kin)=4234.166 temperature=301.974 | | Etotal =-11289.141 grad(E)=26.932 E(BOND)=1493.750 E(ANGL)=1244.750 | | E(DIHE)=2302.578 E(IMPR)=276.533 E(VDW )=668.077 E(ELEC)=-17321.474 | | E(HARM)=0.000 E(CDIH)=16.532 E(NCS )=0.000 E(NOE )=30.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6804.381 E(kin)=4274.813 temperature=304.873 | | Etotal =-11079.195 grad(E)=27.350 E(BOND)=1543.459 E(ANGL)=1284.538 | | E(DIHE)=2300.847 E(IMPR)=322.601 E(VDW )=653.365 E(ELEC)=-17236.810 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=39.323 | | 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)=167.785 E(kin)=28.705 temperature=2.047 | | Etotal =156.218 grad(E)=0.306 E(BOND)=36.234 E(ANGL)=31.254 | | E(DIHE)=5.722 E(IMPR)=33.236 E(VDW )=16.185 E(ELEC)=77.805 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=5.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7089.946 E(kin)=4265.866 temperature=304.235 | | Etotal =-11355.812 grad(E)=26.742 E(BOND)=1467.568 E(ANGL)=1226.400 | | E(DIHE)=2305.586 E(IMPR)=307.934 E(VDW )=692.890 E(ELEC)=-17402.497 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=39.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7095.772 E(kin)=4211.328 temperature=300.345 | | Etotal =-11307.100 grad(E)=26.916 E(BOND)=1507.092 E(ANGL)=1237.358 | | E(DIHE)=2312.069 E(IMPR)=302.444 E(VDW )=667.896 E(ELEC)=-17382.590 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=35.856 | | 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)=16.925 E(kin)=30.222 temperature=2.155 | | Etotal =30.253 grad(E)=0.183 E(BOND)=29.067 E(ANGL)=32.586 | | E(DIHE)=6.318 E(IMPR)=12.269 E(VDW )=19.593 E(ELEC)=35.500 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.034 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6950.077 E(kin)=4243.071 temperature=302.609 | | Etotal =-11193.147 grad(E)=27.133 E(BOND)=1525.276 E(ANGL)=1260.948 | | E(DIHE)=2306.458 E(IMPR)=312.522 E(VDW )=660.630 E(ELEC)=-17309.700 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=37.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.272 E(kin)=43.316 temperature=3.089 | | Etotal =160.140 grad(E)=0.333 E(BOND)=37.544 E(ANGL)=39.696 | | E(DIHE)=8.235 E(IMPR)=27.003 E(VDW )=19.383 E(ELEC)=94.710 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7153.313 E(kin)=4177.417 temperature=297.927 | | Etotal =-11330.730 grad(E)=27.142 E(BOND)=1521.992 E(ANGL)=1242.749 | | E(DIHE)=2290.917 E(IMPR)=303.610 E(VDW )=653.873 E(ELEC)=-17391.766 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=29.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7149.027 E(kin)=4212.747 temperature=300.447 | | Etotal =-11361.774 grad(E)=26.845 E(BOND)=1501.204 E(ANGL)=1240.538 | | E(DIHE)=2290.909 E(IMPR)=301.087 E(VDW )=670.225 E(ELEC)=-17413.137 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=35.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.828 E(kin)=33.133 temperature=2.363 | | Etotal =31.669 grad(E)=0.243 E(BOND)=39.838 E(ANGL)=28.370 | | E(DIHE)=9.549 E(IMPR)=8.436 E(VDW )=21.554 E(ELEC)=27.745 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7016.393 E(kin)=4232.963 temperature=301.888 | | Etotal =-11249.356 grad(E)=27.037 E(BOND)=1517.252 E(ANGL)=1254.144 | | E(DIHE)=2301.275 E(IMPR)=308.711 E(VDW )=663.829 E(ELEC)=-17344.179 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=36.856 | | 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 150 steps ----------------------- | E(kin)+E(total)=180.402 E(kin)=42.674 temperature=3.043 | | Etotal =154.109 grad(E)=0.335 E(BOND)=39.968 E(ANGL)=37.568 | | E(DIHE)=11.372 E(IMPR)=23.214 E(VDW )=20.635 E(ELEC)=92.812 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7237.651 E(kin)=4248.153 temperature=302.972 | | Etotal =-11485.804 grad(E)=26.599 E(BOND)=1425.959 E(ANGL)=1267.212 | | E(DIHE)=2296.212 E(IMPR)=304.825 E(VDW )=635.810 E(ELEC)=-17466.850 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=38.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7185.414 E(kin)=4218.760 temperature=300.875 | | Etotal =-11404.174 grad(E)=26.756 E(BOND)=1496.101 E(ANGL)=1230.054 | | E(DIHE)=2294.306 E(IMPR)=307.591 E(VDW )=611.907 E(ELEC)=-17393.426 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=37.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.659 E(kin)=31.361 temperature=2.237 | | Etotal =45.135 grad(E)=0.197 E(BOND)=34.947 E(ANGL)=27.290 | | E(DIHE)=4.240 E(IMPR)=8.380 E(VDW )=22.696 E(ELEC)=42.751 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7058.648 E(kin)=4229.412 temperature=301.635 | | Etotal =-11288.061 grad(E)=26.967 E(BOND)=1511.964 E(ANGL)=1248.122 | | E(DIHE)=2299.533 E(IMPR)=308.431 E(VDW )=650.848 E(ELEC)=-17356.491 | | E(HARM)=0.000 E(CDIH)=12.475 E(NCS )=0.000 E(NOE )=37.058 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.162 E(kin)=40.614 temperature=2.897 | | Etotal =151.048 grad(E)=0.330 E(BOND)=39.841 E(ANGL)=36.791 | | E(DIHE)=10.517 E(IMPR)=20.542 E(VDW )=30.880 E(ELEC)=85.862 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.01210 -0.00931 0.03944 ang. mom. [amu A/ps] :-197246.09167 42969.11439 9612.50318 kin. ener. [Kcal/mol] : 0.50269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7523.977 E(kin)=3851.523 temperature=274.685 | | Etotal =-11375.501 grad(E)=26.969 E(BOND)=1401.370 E(ANGL)=1309.734 | | E(DIHE)=2296.212 E(IMPR)=397.196 E(VDW )=635.810 E(ELEC)=-17466.850 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=38.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7894.473 E(kin)=3893.177 temperature=277.655 | | Etotal =-11787.650 grad(E)=25.924 E(BOND)=1403.010 E(ANGL)=1173.971 | | E(DIHE)=2299.637 E(IMPR)=280.886 E(VDW )=601.824 E(ELEC)=-17593.811 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=36.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7732.622 E(kin)=3902.227 temperature=278.301 | | Etotal =-11634.849 grad(E)=26.302 E(BOND)=1451.497 E(ANGL)=1176.763 | | E(DIHE)=2299.499 E(IMPR)=310.411 E(VDW )=615.304 E(ELEC)=-17536.679 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=37.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.778 E(kin)=27.232 temperature=1.942 | | Etotal =100.955 grad(E)=0.258 E(BOND)=27.504 E(ANGL)=29.560 | | E(DIHE)=6.705 E(IMPR)=22.966 E(VDW )=10.856 E(ELEC)=50.187 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=2.192 | | 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 582665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8011.785 E(kin)=3899.807 temperature=278.128 | | Etotal =-11911.592 grad(E)=25.569 E(BOND)=1382.707 E(ANGL)=1109.519 | | E(DIHE)=2318.984 E(IMPR)=279.753 E(VDW )=596.088 E(ELEC)=-17656.813 | | E(HARM)=0.000 E(CDIH)=18.701 E(NCS )=0.000 E(NOE )=39.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7954.756 E(kin)=3870.073 temperature=276.008 | | Etotal =-11824.830 grad(E)=25.928 E(BOND)=1418.130 E(ANGL)=1147.484 | | E(DIHE)=2304.233 E(IMPR)=289.193 E(VDW )=613.319 E(ELEC)=-17646.720 | | E(HARM)=0.000 E(CDIH)=11.511 E(NCS )=0.000 E(NOE )=38.020 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.293 E(kin)=26.575 temperature=1.895 | | Etotal =40.543 grad(E)=0.187 E(BOND)=24.009 E(ANGL)=23.832 | | E(DIHE)=6.119 E(IMPR)=9.821 E(VDW )=11.410 E(ELEC)=35.951 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7843.689 E(kin)=3886.150 temperature=277.154 | | Etotal =-11729.839 grad(E)=26.115 E(BOND)=1434.813 E(ANGL)=1162.124 | | E(DIHE)=2301.866 E(IMPR)=299.802 E(VDW )=614.312 E(ELEC)=-17591.699 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=37.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.789 E(kin)=31.343 temperature=2.235 | | Etotal =122.233 grad(E)=0.293 E(BOND)=30.737 E(ANGL)=30.581 | | E(DIHE)=6.841 E(IMPR)=20.603 E(VDW )=11.181 E(ELEC)=70.234 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=3.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8059.318 E(kin)=3829.258 temperature=273.097 | | Etotal =-11888.575 grad(E)=25.879 E(BOND)=1386.923 E(ANGL)=1173.607 | | E(DIHE)=2308.070 E(IMPR)=288.160 E(VDW )=721.483 E(ELEC)=-17804.435 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=23.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8033.891 E(kin)=3860.112 temperature=275.297 | | Etotal =-11894.002 grad(E)=25.784 E(BOND)=1416.193 E(ANGL)=1154.669 | | E(DIHE)=2303.951 E(IMPR)=286.879 E(VDW )=655.872 E(ELEC)=-17758.632 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=34.879 | | 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)=20.326 E(kin)=30.497 temperature=2.175 | | Etotal =35.236 grad(E)=0.253 E(BOND)=15.000 E(ANGL)=21.027 | | E(DIHE)=6.172 E(IMPR)=8.113 E(VDW )=60.443 E(ELEC)=72.400 | | E(HARM)=0.000 E(CDIH)=2.396 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 150 steps ----------------------------- | E(kin)+E(total)=-7907.090 E(kin)=3877.471 temperature=276.535 | | Etotal =-11784.560 grad(E)=26.004 E(BOND)=1428.607 E(ANGL)=1159.639 | | E(DIHE)=2302.561 E(IMPR)=295.494 E(VDW )=628.165 E(ELEC)=-17647.344 | | E(HARM)=0.000 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=36.692 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.705 E(kin)=33.401 temperature=2.382 | | Etotal =127.919 grad(E)=0.321 E(BOND)=27.963 E(ANGL)=27.985 | | E(DIHE)=6.698 E(IMPR)=18.494 E(VDW )=41.048 E(ELEC)=105.964 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8051.825 E(kin)=3826.227 temperature=272.881 | | Etotal =-11878.053 grad(E)=26.157 E(BOND)=1412.645 E(ANGL)=1188.343 | | E(DIHE)=2283.920 E(IMPR)=295.336 E(VDW )=726.209 E(ELEC)=-17836.650 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=38.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8047.813 E(kin)=3856.346 temperature=275.029 | | Etotal =-11904.160 grad(E)=25.736 E(BOND)=1413.479 E(ANGL)=1160.997 | | E(DIHE)=2295.506 E(IMPR)=301.546 E(VDW )=713.731 E(ELEC)=-17842.337 | | E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=40.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.580 E(kin)=33.683 temperature=2.402 | | Etotal =35.299 grad(E)=0.360 E(BOND)=20.587 E(ANGL)=24.315 | | E(DIHE)=9.387 E(IMPR)=19.159 E(VDW )=13.182 E(ELEC)=27.978 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7942.271 E(kin)=3872.190 temperature=276.159 | | Etotal =-11814.460 grad(E)=25.937 E(BOND)=1424.825 E(ANGL)=1159.978 | | E(DIHE)=2300.797 E(IMPR)=297.007 E(VDW )=649.557 E(ELEC)=-17696.092 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=37.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.712 E(kin)=34.699 temperature=2.475 | | Etotal =123.556 grad(E)=0.351 E(BOND)=27.116 E(ANGL)=27.121 | | E(DIHE)=8.063 E(IMPR)=18.846 E(VDW )=51.768 E(ELEC)=125.484 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=4.804 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.05586 0.01345 -0.00537 ang. mom. [amu A/ps] : 42677.54688 -5429.82394 -48476.53159 kin. ener. [Kcal/mol] : 0.93601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8244.795 E(kin)=3526.422 temperature=251.499 | | Etotal =-11771.218 grad(E)=26.730 E(BOND)=1388.022 E(ANGL)=1231.611 | | E(DIHE)=2283.920 E(IMPR)=383.526 E(VDW )=726.209 E(ELEC)=-17836.650 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=38.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8699.197 E(kin)=3493.844 temperature=249.175 | | Etotal =-12193.041 grad(E)=25.701 E(BOND)=1419.403 E(ANGL)=1085.505 | | E(DIHE)=2293.029 E(IMPR)=285.788 E(VDW )=697.698 E(ELEC)=-18006.308 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=19.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8546.880 E(kin)=3560.247 temperature=253.911 | | Etotal =-12107.127 grad(E)=25.666 E(BOND)=1391.450 E(ANGL)=1102.511 | | E(DIHE)=2288.001 E(IMPR)=289.478 E(VDW )=698.663 E(ELEC)=-17922.293 | | E(HARM)=0.000 E(CDIH)=11.215 E(NCS )=0.000 E(NOE )=33.848 | | 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)=150.274 E(kin)=45.635 temperature=3.255 | | Etotal =125.355 grad(E)=0.362 E(BOND)=39.358 E(ANGL)=32.245 | | E(DIHE)=7.750 E(IMPR)=25.747 E(VDW )=27.389 E(ELEC)=57.193 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8774.359 E(kin)=3538.380 temperature=252.352 | | Etotal =-12312.738 grad(E)=24.931 E(BOND)=1393.480 E(ANGL)=1066.346 | | E(DIHE)=2303.506 E(IMPR)=254.466 E(VDW )=774.001 E(ELEC)=-18146.318 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=31.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8748.783 E(kin)=3514.886 temperature=250.676 | | Etotal =-12263.669 grad(E)=25.284 E(BOND)=1374.061 E(ANGL)=1075.495 | | E(DIHE)=2302.569 E(IMPR)=268.642 E(VDW )=700.991 E(ELEC)=-18031.609 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=33.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.030 E(kin)=33.081 temperature=2.359 | | Etotal =35.344 grad(E)=0.289 E(BOND)=32.324 E(ANGL)=24.090 | | E(DIHE)=3.815 E(IMPR)=8.026 E(VDW )=32.581 E(ELEC)=45.064 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8647.831 E(kin)=3537.567 temperature=252.294 | | Etotal =-12185.398 grad(E)=25.475 E(BOND)=1382.756 E(ANGL)=1089.003 | | E(DIHE)=2295.285 E(IMPR)=279.060 E(VDW )=699.827 E(ELEC)=-17976.951 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=33.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.394 E(kin)=45.857 temperature=3.270 | | Etotal =120.863 grad(E)=0.379 E(BOND)=37.048 E(ANGL)=31.504 | | E(DIHE)=9.506 E(IMPR)=21.730 E(VDW )=30.120 E(ELEC)=75.089 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8906.491 E(kin)=3501.885 temperature=249.749 | | Etotal =-12408.377 grad(E)=24.730 E(BOND)=1343.314 E(ANGL)=1056.354 | | E(DIHE)=2286.528 E(IMPR)=282.756 E(VDW )=724.018 E(ELEC)=-18144.872 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=36.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8835.155 E(kin)=3520.634 temperature=251.086 | | Etotal =-12355.788 grad(E)=25.106 E(BOND)=1359.848 E(ANGL)=1054.898 | | E(DIHE)=2299.270 E(IMPR)=268.243 E(VDW )=742.977 E(ELEC)=-18123.585 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=31.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.351 E(kin)=33.149 temperature=2.364 | | Etotal =51.377 grad(E)=0.215 E(BOND)=32.775 E(ANGL)=23.739 | | E(DIHE)=3.849 E(IMPR)=9.739 E(VDW )=16.467 E(ELEC)=36.458 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8710.273 E(kin)=3531.922 temperature=251.891 | | Etotal =-12242.195 grad(E)=25.352 E(BOND)=1375.120 E(ANGL)=1077.634 | | E(DIHE)=2296.613 E(IMPR)=275.454 E(VDW )=714.210 E(ELEC)=-18025.829 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=32.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.166 E(kin)=42.801 temperature=3.052 | | Etotal =130.653 grad(E)=0.376 E(BOND)=37.279 E(ANGL)=33.287 | | E(DIHE)=8.289 E(IMPR)=19.298 E(VDW )=33.301 E(ELEC)=94.763 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8848.067 E(kin)=3544.766 temperature=252.807 | | Etotal =-12392.833 grad(E)=25.048 E(BOND)=1358.565 E(ANGL)=1056.490 | | E(DIHE)=2306.434 E(IMPR)=256.900 E(VDW )=793.018 E(ELEC)=-18208.172 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8880.440 E(kin)=3500.033 temperature=249.617 | | Etotal =-12380.473 grad(E)=25.014 E(BOND)=1357.228 E(ANGL)=1045.613 | | E(DIHE)=2295.375 E(IMPR)=264.233 E(VDW )=790.373 E(ELEC)=-18176.048 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=32.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.696 E(kin)=30.219 temperature=2.155 | | Etotal =36.261 grad(E)=0.289 E(BOND)=32.081 E(ANGL)=22.191 | | E(DIHE)=6.669 E(IMPR)=11.484 E(VDW )=47.818 E(ELEC)=42.030 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8752.814 E(kin)=3523.950 temperature=251.323 | | Etotal =-12276.764 grad(E)=25.267 E(BOND)=1370.647 E(ANGL)=1069.629 | | E(DIHE)=2296.304 E(IMPR)=272.649 E(VDW )=733.251 E(ELEC)=-18063.384 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=32.898 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.617 E(kin)=42.343 temperature=3.020 | | Etotal =129.292 grad(E)=0.385 E(BOND)=36.873 E(ANGL)=33.858 | | E(DIHE)=7.933 E(IMPR)=18.327 E(VDW )=49.910 E(ELEC)=106.807 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.03180 0.02225 0.01180 ang. mom. [amu A/ps] : -41177.71227 116288.70936 -20082.82000 kin. ener. [Kcal/mol] : 0.46254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9178.469 E(kin)=3119.398 temperature=222.471 | | Etotal =-12297.867 grad(E)=25.808 E(BOND)=1336.496 E(ANGL)=1094.836 | | E(DIHE)=2306.434 E(IMPR)=335.589 E(VDW )=793.018 E(ELEC)=-18208.172 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9584.946 E(kin)=3211.177 temperature=229.016 | | Etotal =-12796.123 grad(E)=24.196 E(BOND)=1292.963 E(ANGL)=964.470 | | E(DIHE)=2290.299 E(IMPR)=244.673 E(VDW )=768.666 E(ELEC)=-18399.262 | | E(HARM)=0.000 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=33.217 | | 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)=-9427.192 E(kin)=3205.367 temperature=228.602 | | Etotal =-12632.560 grad(E)=24.661 E(BOND)=1289.338 E(ANGL)=982.640 | | E(DIHE)=2298.001 E(IMPR)=269.719 E(VDW )=801.675 E(ELEC)=-18316.763 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=34.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.446 E(kin)=29.983 temperature=2.138 | | Etotal =108.756 grad(E)=0.291 E(BOND)=38.554 E(ANGL)=32.020 | | E(DIHE)=3.903 E(IMPR)=15.211 E(VDW )=17.953 E(ELEC)=75.847 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9669.807 E(kin)=3130.368 temperature=223.253 | | Etotal =-12800.175 grad(E)=24.400 E(BOND)=1290.081 E(ANGL)=930.075 | | E(DIHE)=2279.345 E(IMPR)=298.704 E(VDW )=854.682 E(ELEC)=-18505.174 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=41.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.674 E(kin)=3163.899 temperature=225.644 | | Etotal =-12855.573 grad(E)=24.214 E(BOND)=1261.586 E(ANGL)=938.621 | | E(DIHE)=2288.504 E(IMPR)=266.364 E(VDW )=822.663 E(ELEC)=-18479.253 | | E(HARM)=0.000 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=35.064 | | 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)=36.299 E(kin)=34.113 temperature=2.433 | | Etotal =32.224 grad(E)=0.186 E(BOND)=28.925 E(ANGL)=14.989 | | E(DIHE)=6.499 E(IMPR)=13.973 E(VDW )=25.491 E(ELEC)=41.223 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9559.433 E(kin)=3184.633 temperature=227.123 | | Etotal =-12744.066 grad(E)=24.437 E(BOND)=1275.462 E(ANGL)=960.630 | | E(DIHE)=2293.252 E(IMPR)=268.042 E(VDW )=812.169 E(ELEC)=-18398.008 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=34.667 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.681 E(kin)=38.226 temperature=2.726 | | Etotal =137.357 grad(E)=0.331 E(BOND)=36.798 E(ANGL)=33.307 | | E(DIHE)=7.161 E(IMPR)=14.701 E(VDW )=24.417 E(ELEC)=101.621 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=2.627 | | 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 596374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9716.002 E(kin)=3175.395 temperature=226.464 | | Etotal =-12891.397 grad(E)=24.153 E(BOND)=1256.581 E(ANGL)=939.105 | | E(DIHE)=2288.035 E(IMPR)=261.637 E(VDW )=845.342 E(ELEC)=-18518.562 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=28.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9674.735 E(kin)=3161.586 temperature=225.479 | | Etotal =-12836.321 grad(E)=24.251 E(BOND)=1265.810 E(ANGL)=960.226 | | E(DIHE)=2288.396 E(IMPR)=256.129 E(VDW )=843.181 E(ELEC)=-18496.312 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=34.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.025 E(kin)=20.410 temperature=1.456 | | Etotal =31.247 grad(E)=0.248 E(BOND)=23.927 E(ANGL)=19.502 | | E(DIHE)=7.413 E(IMPR)=12.359 E(VDW )=13.607 E(ELEC)=36.665 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9597.867 E(kin)=3176.951 temperature=226.575 | | Etotal =-12774.818 grad(E)=24.375 E(BOND)=1272.245 E(ANGL)=960.495 | | E(DIHE)=2291.634 E(IMPR)=264.071 E(VDW )=822.506 E(ELEC)=-18430.776 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=34.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.186 E(kin)=35.086 temperature=2.502 | | Etotal =121.633 grad(E)=0.318 E(BOND)=33.381 E(ANGL)=29.435 | | E(DIHE)=7.599 E(IMPR)=15.051 E(VDW )=25.940 E(ELEC)=97.366 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=3.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9759.051 E(kin)=3131.023 temperature=223.300 | | Etotal =-12890.074 grad(E)=24.202 E(BOND)=1279.715 E(ANGL)=969.740 | | E(DIHE)=2291.750 E(IMPR)=253.003 E(VDW )=814.816 E(ELEC)=-18545.998 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=35.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9740.565 E(kin)=3159.323 temperature=225.318 | | Etotal =-12899.888 grad(E)=24.067 E(BOND)=1258.102 E(ANGL)=947.022 | | E(DIHE)=2287.216 E(IMPR)=255.895 E(VDW )=831.255 E(ELEC)=-18521.450 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=33.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.887 E(kin)=24.037 temperature=1.714 | | Etotal =26.214 grad(E)=0.236 E(BOND)=25.728 E(ANGL)=17.378 | | E(DIHE)=6.010 E(IMPR)=6.873 E(VDW )=12.842 E(ELEC)=22.173 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9633.542 E(kin)=3172.544 temperature=226.261 | | Etotal =-12806.086 grad(E)=24.298 E(BOND)=1268.709 E(ANGL)=957.127 | | E(DIHE)=2290.529 E(IMPR)=262.027 E(VDW )=824.694 E(ELEC)=-18453.444 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=34.115 | | 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 200 steps ----------------------- | E(kin)+E(total)=138.719 E(kin)=33.556 temperature=2.393 | | Etotal =119.167 grad(E)=0.328 E(BOND)=32.228 E(ANGL)=27.556 | | E(DIHE)=7.483 E(IMPR)=13.937 E(VDW )=23.670 E(ELEC)=93.673 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=3.181 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.01575 -0.01820 0.01353 ang. mom. [amu A/ps] : -37801.30167 -90681.63639 -42450.27393 kin. ener. [Kcal/mol] : 0.21430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10064.618 E(kin)=2794.343 temperature=199.288 | | Etotal =-12858.961 grad(E)=24.353 E(BOND)=1258.132 E(ANGL)=1004.807 | | E(DIHE)=2291.750 E(IMPR)=270.634 E(VDW )=814.816 E(ELEC)=-18545.998 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=35.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10428.794 E(kin)=2823.798 temperature=201.389 | | Etotal =-13252.592 grad(E)=22.715 E(BOND)=1175.642 E(ANGL)=884.818 | | E(DIHE)=2280.150 E(IMPR)=243.172 E(VDW )=844.968 E(ELEC)=-18721.940 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=32.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10296.733 E(kin)=2848.825 temperature=203.174 | | Etotal =-13145.558 grad(E)=22.927 E(BOND)=1206.525 E(ANGL)=898.701 | | E(DIHE)=2277.952 E(IMPR)=241.198 E(VDW )=810.712 E(ELEC)=-18629.222 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=36.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.186 E(kin)=32.426 temperature=2.313 | | Etotal =93.484 grad(E)=0.409 E(BOND)=22.069 E(ANGL)=32.907 | | E(DIHE)=4.412 E(IMPR)=12.014 E(VDW )=18.059 E(ELEC)=59.148 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=2.153 | | 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 597899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10497.111 E(kin)=2857.631 temperature=203.802 | | Etotal =-13354.742 grad(E)=22.025 E(BOND)=1189.307 E(ANGL)=826.251 | | E(DIHE)=2280.321 E(IMPR)=236.207 E(VDW )=931.900 E(ELEC)=-18862.431 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=34.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10457.328 E(kin)=2812.796 temperature=200.604 | | Etotal =-13270.124 grad(E)=22.628 E(BOND)=1195.285 E(ANGL)=874.276 | | E(DIHE)=2281.976 E(IMPR)=239.428 E(VDW )=886.969 E(ELEC)=-18790.401 | | E(HARM)=0.000 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=31.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.342 E(kin)=28.722 temperature=2.048 | | Etotal =35.008 grad(E)=0.414 E(BOND)=17.154 E(ANGL)=24.491 | | E(DIHE)=4.985 E(IMPR)=9.352 E(VDW )=26.764 E(ELEC)=44.791 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=2.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10377.030 E(kin)=2830.810 temperature=201.889 | | Etotal =-13207.841 grad(E)=22.777 E(BOND)=1200.905 E(ANGL)=886.489 | | E(DIHE)=2279.964 E(IMPR)=240.313 E(VDW )=848.841 E(ELEC)=-18709.811 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=33.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.282 E(kin)=35.535 temperature=2.534 | | Etotal =94.136 grad(E)=0.438 E(BOND)=20.548 E(ANGL)=31.472 | | E(DIHE)=5.119 E(IMPR)=10.802 E(VDW )=44.441 E(ELEC)=96.161 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10580.858 E(kin)=2824.750 temperature=201.457 | | Etotal =-13405.608 grad(E)=22.382 E(BOND)=1203.198 E(ANGL)=808.313 | | E(DIHE)=2302.720 E(IMPR)=236.718 E(VDW )=975.086 E(ELEC)=-18970.159 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=31.490 | | 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)=-10543.384 E(kin)=2814.467 temperature=200.723 | | Etotal =-13357.852 grad(E)=22.534 E(BOND)=1188.556 E(ANGL)=854.874 | | E(DIHE)=2287.961 E(IMPR)=234.314 E(VDW )=940.808 E(ELEC)=-18910.180 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=35.936 | | 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)=32.197 E(kin)=24.039 temperature=1.714 | | Etotal =39.451 grad(E)=0.284 E(BOND)=23.152 E(ANGL)=21.341 | | E(DIHE)=5.851 E(IMPR)=10.995 E(VDW )=28.523 E(ELEC)=45.533 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10432.482 E(kin)=2825.363 temperature=201.500 | | Etotal =-13257.844 grad(E)=22.696 E(BOND)=1196.789 E(ANGL)=875.950 | | E(DIHE)=2282.630 E(IMPR)=238.313 E(VDW )=879.497 E(ELEC)=-18776.601 | | E(HARM)=0.000 E(CDIH)=10.989 E(NCS )=0.000 E(NOE )=34.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.066 E(kin)=33.073 temperature=2.359 | | Etotal =106.898 grad(E)=0.410 E(BOND)=22.227 E(ANGL)=32.159 | | E(DIHE)=6.565 E(IMPR)=11.228 E(VDW )=58.885 E(ELEC)=125.608 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=3.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10601.407 E(kin)=2802.814 temperature=199.892 | | Etotal =-13404.221 grad(E)=22.217 E(BOND)=1163.985 E(ANGL)=842.309 | | E(DIHE)=2291.891 E(IMPR)=237.207 E(VDW )=926.672 E(ELEC)=-18914.618 | | E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10584.027 E(kin)=2805.992 temperature=200.119 | | Etotal =-13390.019 grad(E)=22.480 E(BOND)=1177.888 E(ANGL)=858.789 | | E(DIHE)=2285.227 E(IMPR)=235.425 E(VDW )=920.216 E(ELEC)=-18909.978 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=34.273 | | 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)=10.206 E(kin)=17.133 temperature=1.222 | | Etotal =20.092 grad(E)=0.207 E(BOND)=21.117 E(ANGL)=17.149 | | E(DIHE)=5.944 E(IMPR)=6.740 E(VDW )=24.175 E(ELEC)=22.875 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=3.215 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10470.368 E(kin)=2820.520 temperature=201.155 | | Etotal =-13290.888 grad(E)=22.642 E(BOND)=1192.064 E(ANGL)=871.660 | | E(DIHE)=2283.279 E(IMPR)=237.591 E(VDW )=889.676 E(ELEC)=-18809.945 | | E(HARM)=0.000 E(CDIH)=10.276 E(NCS )=0.000 E(NOE )=34.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.528 E(kin)=31.050 temperature=2.214 | | Etotal =109.302 grad(E)=0.381 E(BOND)=23.431 E(ANGL)=30.073 | | E(DIHE)=6.513 E(IMPR)=10.367 E(VDW )=55.295 E(ELEC)=123.691 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=3.333 | | 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] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00173 0.01163 0.00639 ang. mom. [amu A/ps] : -30759.32345 18515.65042 -9416.53836 kin. ener. [Kcal/mol] : 0.05033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10952.377 E(kin)=2430.669 temperature=173.352 | | Etotal =-13383.046 grad(E)=22.284 E(BOND)=1145.004 E(ANGL)=874.010 | | E(DIHE)=2291.891 E(IMPR)=245.663 E(VDW )=926.672 E(ELEC)=-18914.618 | | E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11259.978 E(kin)=2462.770 temperature=175.641 | | Etotal =-13722.748 grad(E)=21.263 E(BOND)=1134.402 E(ANGL)=778.839 | | E(DIHE)=2295.215 E(IMPR)=203.430 E(VDW )=928.056 E(ELEC)=-19110.094 | | E(HARM)=0.000 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=36.958 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11124.581 E(kin)=2491.863 temperature=177.716 | | Etotal =-13616.444 grad(E)=21.347 E(BOND)=1128.081 E(ANGL)=806.338 | | E(DIHE)=2286.755 E(IMPR)=222.213 E(VDW )=870.944 E(ELEC)=-18973.689 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=33.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.074 E(kin)=24.867 temperature=1.773 | | Etotal =82.722 grad(E)=0.272 E(BOND)=19.084 E(ANGL)=22.360 | | E(DIHE)=4.238 E(IMPR)=11.444 E(VDW )=30.335 E(ELEC)=55.000 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11327.491 E(kin)=2462.620 temperature=175.630 | | Etotal =-13790.110 grad(E)=20.612 E(BOND)=1151.581 E(ANGL)=715.730 | | E(DIHE)=2286.066 E(IMPR)=217.778 E(VDW )=1016.341 E(ELEC)=-19228.602 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=40.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11318.648 E(kin)=2461.099 temperature=175.522 | | Etotal =-13779.747 grad(E)=20.943 E(BOND)=1115.627 E(ANGL)=772.241 | | E(DIHE)=2289.681 E(IMPR)=208.366 E(VDW )=978.245 E(ELEC)=-19190.309 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=36.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.545 E(kin)=18.224 temperature=1.300 | | Etotal =22.429 grad(E)=0.155 E(BOND)=16.401 E(ANGL)=21.140 | | E(DIHE)=3.848 E(IMPR)=9.347 E(VDW )=22.579 E(ELEC)=28.200 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11221.614 E(kin)=2476.481 temperature=176.619 | | Etotal =-13698.095 grad(E)=21.145 E(BOND)=1121.854 E(ANGL)=789.290 | | E(DIHE)=2288.218 E(IMPR)=215.289 E(VDW )=924.595 E(ELEC)=-19081.999 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=34.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.978 E(kin)=26.681 temperature=1.903 | | Etotal =101.685 grad(E)=0.299 E(BOND)=18.851 E(ANGL)=27.642 | | E(DIHE)=4.304 E(IMPR)=12.534 E(VDW )=59.945 E(ELEC)=116.796 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11382.816 E(kin)=2485.117 temperature=177.235 | | Etotal =-13867.933 grad(E)=20.709 E(BOND)=1103.038 E(ANGL)=767.605 | | E(DIHE)=2297.493 E(IMPR)=209.649 E(VDW )=966.165 E(ELEC)=-19254.167 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=31.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11335.173 E(kin)=2461.742 temperature=175.568 | | Etotal =-13796.915 grad(E)=20.928 E(BOND)=1121.828 E(ANGL)=765.798 | | E(DIHE)=2291.863 E(IMPR)=211.138 E(VDW )=1035.340 E(ELEC)=-19266.405 | | E(HARM)=0.000 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=31.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.723 E(kin)=14.705 temperature=1.049 | | Etotal =28.604 grad(E)=0.139 E(BOND)=18.723 E(ANGL)=15.144 | | E(DIHE)=5.391 E(IMPR)=6.813 E(VDW )=27.172 E(ELEC)=29.079 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.306 | | 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)=-11259.467 E(kin)=2471.568 temperature=176.268 | | Etotal =-13731.035 grad(E)=21.073 E(BOND)=1121.846 E(ANGL)=781.459 | | E(DIHE)=2289.433 E(IMPR)=213.906 E(VDW )=961.510 E(ELEC)=-19143.468 | | E(HARM)=0.000 E(CDIH)=10.285 E(NCS )=0.000 E(NOE )=33.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.968 E(kin)=24.391 temperature=1.740 | | Etotal =96.623 grad(E)=0.277 E(BOND)=18.809 E(ANGL)=26.617 | | E(DIHE)=4.999 E(IMPR)=11.137 E(VDW )=73.261 E(ELEC)=130.126 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11391.917 E(kin)=2450.760 temperature=174.784 | | Etotal =-13842.677 grad(E)=20.970 E(BOND)=1113.469 E(ANGL)=775.199 | | E(DIHE)=2278.940 E(IMPR)=216.380 E(VDW )=1057.234 E(ELEC)=-19333.707 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=43.420 | | 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)=-11400.829 E(kin)=2454.504 temperature=175.051 | | Etotal =-13855.333 grad(E)=20.756 E(BOND)=1107.807 E(ANGL)=757.253 | | E(DIHE)=2280.205 E(IMPR)=217.187 E(VDW )=996.473 E(ELEC)=-19258.726 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=34.385 | | 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)=8.847 E(kin)=16.842 temperature=1.201 | | Etotal =17.699 grad(E)=0.175 E(BOND)=13.043 E(ANGL)=12.989 | | E(DIHE)=6.554 E(IMPR)=7.227 E(VDW )=31.875 E(ELEC)=34.022 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11294.808 E(kin)=2467.302 temperature=175.964 | | Etotal =-13762.110 grad(E)=20.994 E(BOND)=1118.336 E(ANGL)=775.408 | | E(DIHE)=2287.126 E(IMPR)=214.726 E(VDW )=970.251 E(ELEC)=-19172.282 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=34.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.297 E(kin)=23.910 temperature=1.705 | | Etotal =99.886 grad(E)=0.290 E(BOND)=18.569 E(ANGL)=26.142 | | E(DIHE)=6.741 E(IMPR)=10.397 E(VDW )=67.146 E(ELEC)=124.418 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=4.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.00066 0.02143 -0.00957 ang. mom. [amu A/ps] : -49799.05453 61552.18844 22868.70537 kin. ener. [Kcal/mol] : 0.15498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11732.101 E(kin)=2082.731 temperature=148.537 | | Etotal =-13814.832 grad(E)=21.116 E(BOND)=1103.913 E(ANGL)=805.256 | | E(DIHE)=2278.940 E(IMPR)=223.725 E(VDW )=1057.234 E(ELEC)=-19333.707 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=43.420 | | 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 607255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12125.849 E(kin)=2119.702 temperature=151.174 | | Etotal =-14245.551 grad(E)=19.735 E(BOND)=1035.761 E(ANGL)=693.456 | | E(DIHE)=2289.522 E(IMPR)=212.587 E(VDW )=953.011 E(ELEC)=-19465.134 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=25.168 | | 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)=-11979.727 E(kin)=2151.979 temperature=153.476 | | Etotal =-14131.706 grad(E)=20.058 E(BOND)=1065.169 E(ANGL)=703.734 | | E(DIHE)=2277.349 E(IMPR)=209.145 E(VDW )=990.030 E(ELEC)=-19417.219 | | E(HARM)=0.000 E(CDIH)=9.879 E(NCS )=0.000 E(NOE )=30.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.817 E(kin)=33.915 temperature=2.419 | | Etotal =108.976 grad(E)=0.371 E(BOND)=22.805 E(ANGL)=27.936 | | E(DIHE)=4.703 E(IMPR)=6.646 E(VDW )=48.067 E(ELEC)=28.482 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12159.397 E(kin)=2085.636 temperature=148.744 | | Etotal =-14245.033 grad(E)=19.620 E(BOND)=1088.211 E(ANGL)=669.574 | | E(DIHE)=2288.755 E(IMPR)=196.563 E(VDW )=987.704 E(ELEC)=-19521.463 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=33.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12132.788 E(kin)=2106.218 temperature=150.212 | | Etotal =-14239.006 grad(E)=19.712 E(BOND)=1050.278 E(ANGL)=681.910 | | E(DIHE)=2290.047 E(IMPR)=198.355 E(VDW )=982.233 E(ELEC)=-19481.101 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=30.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.501 E(kin)=19.561 temperature=1.395 | | Etotal =25.343 grad(E)=0.242 E(BOND)=20.594 E(ANGL)=14.520 | | E(DIHE)=5.055 E(IMPR)=8.379 E(VDW )=13.246 E(ELEC)=13.553 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12056.257 E(kin)=2129.099 temperature=151.844 | | Etotal =-14185.356 grad(E)=19.885 E(BOND)=1057.724 E(ANGL)=692.822 | | E(DIHE)=2283.698 E(IMPR)=203.750 E(VDW )=986.132 E(ELEC)=-19449.160 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=30.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.935 E(kin)=35.916 temperature=2.561 | | Etotal =95.589 grad(E)=0.358 E(BOND)=22.967 E(ANGL)=24.793 | | E(DIHE)=8.009 E(IMPR)=9.289 E(VDW )=35.470 E(ELEC)=38.957 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12207.525 E(kin)=2133.941 temperature=152.189 | | Etotal =-14341.467 grad(E)=19.282 E(BOND)=1048.343 E(ANGL)=668.701 | | E(DIHE)=2275.657 E(IMPR)=190.442 E(VDW )=1115.944 E(ELEC)=-19689.477 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=34.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12179.084 E(kin)=2110.415 temperature=150.512 | | Etotal =-14289.499 grad(E)=19.584 E(BOND)=1040.465 E(ANGL)=680.514 | | E(DIHE)=2285.627 E(IMPR)=192.316 E(VDW )=1061.416 E(ELEC)=-19594.949 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=34.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.943 E(kin)=15.268 temperature=1.089 | | Etotal =22.420 grad(E)=0.212 E(BOND)=18.287 E(ANGL)=10.410 | | E(DIHE)=5.272 E(IMPR)=7.518 E(VDW )=37.683 E(ELEC)=47.339 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=2.596 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12097.199 E(kin)=2122.871 temperature=151.400 | | Etotal =-14220.070 grad(E)=19.785 E(BOND)=1051.971 E(ANGL)=688.719 | | E(DIHE)=2284.341 E(IMPR)=199.939 E(VDW )=1011.226 E(ELEC)=-19497.757 | | E(HARM)=0.000 E(CDIH)=9.745 E(NCS )=0.000 E(NOE )=31.745 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.390 E(kin)=31.863 temperature=2.272 | | Etotal =93.109 grad(E)=0.347 E(BOND)=23.007 E(ANGL)=21.899 | | E(DIHE)=7.270 E(IMPR)=10.267 E(VDW )=50.711 E(ELEC)=80.511 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12248.029 E(kin)=2090.284 temperature=149.076 | | Etotal =-14338.313 grad(E)=19.491 E(BOND)=1042.098 E(ANGL)=683.328 | | E(DIHE)=2274.323 E(IMPR)=192.240 E(VDW )=1107.418 E(ELEC)=-19693.948 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=44.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12247.347 E(kin)=2107.327 temperature=150.291 | | Etotal =-14354.674 grad(E)=19.394 E(BOND)=1037.645 E(ANGL)=680.891 | | E(DIHE)=2274.543 E(IMPR)=196.109 E(VDW )=1126.567 E(ELEC)=-19714.065 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=32.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.368 E(kin)=17.359 temperature=1.238 | | Etotal =16.710 grad(E)=0.177 E(BOND)=19.565 E(ANGL)=15.666 | | E(DIHE)=4.046 E(IMPR)=7.804 E(VDW )=14.089 E(ELEC)=21.181 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.704 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12134.736 E(kin)=2118.985 temperature=151.123 | | Etotal =-14253.721 grad(E)=19.687 E(BOND)=1048.389 E(ANGL)=686.762 | | E(DIHE)=2281.891 E(IMPR)=198.981 E(VDW )=1040.061 E(ELEC)=-19551.834 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=32.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.961 E(kin)=29.700 temperature=2.118 | | Etotal =99.844 grad(E)=0.356 E(BOND)=23.047 E(ANGL)=20.797 | | E(DIHE)=7.857 E(IMPR)=9.851 E(VDW )=66.878 E(ELEC)=117.246 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=4.321 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00657 0.02373 -0.00151 ang. mom. [amu A/ps] : 85508.99443 -7580.04323-123009.24017 kin. ener. [Kcal/mol] : 0.17110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12525.147 E(kin)=1780.793 temperature=127.003 | | Etotal =-14305.940 grad(E)=19.689 E(BOND)=1042.098 E(ANGL)=711.390 | | E(DIHE)=2274.323 E(IMPR)=196.550 E(VDW )=1107.418 E(ELEC)=-19693.948 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=44.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12932.641 E(kin)=1786.102 temperature=127.382 | | Etotal =-14718.743 grad(E)=17.964 E(BOND)=972.277 E(ANGL)=602.953 | | E(DIHE)=2267.982 E(IMPR)=177.879 E(VDW )=1108.648 E(ELEC)=-19892.556 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=32.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12771.940 E(kin)=1802.140 temperature=128.526 | | Etotal =-14574.081 grad(E)=18.440 E(BOND)=979.988 E(ANGL)=630.705 | | E(DIHE)=2274.806 E(IMPR)=187.061 E(VDW )=1090.889 E(ELEC)=-19783.436 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=34.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.550 E(kin)=23.313 temperature=1.663 | | Etotal =102.829 grad(E)=0.368 E(BOND)=21.432 E(ANGL)=28.703 | | E(DIHE)=4.350 E(IMPR)=6.566 E(VDW )=10.817 E(ELEC)=65.720 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=4.346 | | 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 611813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12992.437 E(kin)=1756.659 temperature=125.282 | | Etotal =-14749.096 grad(E)=17.699 E(BOND)=992.133 E(ANGL)=580.073 | | E(DIHE)=2279.054 E(IMPR)=171.676 E(VDW )=1142.207 E(ELEC)=-19958.621 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=33.479 | | 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)=-12966.077 E(kin)=1759.077 temperature=125.455 | | Etotal =-14725.154 grad(E)=17.994 E(BOND)=959.318 E(ANGL)=614.876 | | E(DIHE)=2275.367 E(IMPR)=173.625 E(VDW )=1136.425 E(ELEC)=-19926.733 | | E(HARM)=0.000 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=32.447 | | 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)=17.773 E(kin)=13.297 temperature=0.948 | | Etotal =21.290 grad(E)=0.189 E(BOND)=19.061 E(ANGL)=12.207 | | E(DIHE)=5.238 E(IMPR)=5.078 E(VDW )=17.047 E(ELEC)=33.277 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=3.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12869.008 E(kin)=1780.609 temperature=126.990 | | Etotal =-14649.617 grad(E)=18.217 E(BOND)=969.653 E(ANGL)=622.791 | | E(DIHE)=2275.086 E(IMPR)=180.343 E(VDW )=1113.657 E(ELEC)=-19855.084 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=33.646 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.330 E(kin)=28.701 temperature=2.047 | | Etotal =105.921 grad(E)=0.368 E(BOND)=22.763 E(ANGL)=23.432 | | E(DIHE)=4.823 E(IMPR)=8.921 E(VDW )=26.874 E(ELEC)=88.582 | | E(HARM)=0.000 E(CDIH)=1.545 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 | ------------------------------------------------------------------------------- NBONDS: found 612148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13000.983 E(kin)=1753.378 temperature=125.048 | | Etotal =-14754.362 grad(E)=17.951 E(BOND)=957.150 E(ANGL)=601.188 | | E(DIHE)=2270.203 E(IMPR)=187.973 E(VDW )=1134.505 E(ELEC)=-19944.068 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=29.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12986.143 E(kin)=1753.884 temperature=125.084 | | Etotal =-14740.027 grad(E)=17.940 E(BOND)=960.268 E(ANGL)=601.975 | | E(DIHE)=2276.250 E(IMPR)=182.085 E(VDW )=1147.142 E(ELEC)=-19946.441 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=28.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.178 E(kin)=14.303 temperature=1.020 | | Etotal =17.473 grad(E)=0.203 E(BOND)=17.303 E(ANGL)=13.054 | | E(DIHE)=5.156 E(IMPR)=6.641 E(VDW )=7.744 E(ELEC)=17.977 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12908.053 E(kin)=1771.700 temperature=126.355 | | Etotal =-14679.754 grad(E)=18.125 E(BOND)=966.525 E(ANGL)=615.852 | | E(DIHE)=2275.474 E(IMPR)=180.924 E(VDW )=1124.819 E(ELEC)=-19885.536 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=32.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.308 E(kin)=27.858 temperature=1.987 | | Etotal =96.942 grad(E)=0.348 E(BOND)=21.559 E(ANGL)=22.785 | | E(DIHE)=4.967 E(IMPR)=8.272 E(VDW )=27.397 E(ELEC)=84.815 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13011.670 E(kin)=1742.369 temperature=124.263 | | Etotal =-14754.039 grad(E)=17.879 E(BOND)=948.850 E(ANGL)=623.009 | | E(DIHE)=2265.484 E(IMPR)=181.919 E(VDW )=1138.725 E(ELEC)=-19962.863 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=41.070 | | 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)=-13016.467 E(kin)=1753.806 temperature=125.079 | | Etotal =-14770.273 grad(E)=17.811 E(BOND)=957.977 E(ANGL)=601.339 | | E(DIHE)=2269.265 E(IMPR)=178.206 E(VDW )=1130.108 E(ELEC)=-19948.117 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=30.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.423 E(kin)=12.407 temperature=0.885 | | Etotal =13.104 grad(E)=0.169 E(BOND)=14.256 E(ANGL)=10.591 | | E(DIHE)=2.055 E(IMPR)=6.742 E(VDW )=11.578 E(ELEC)=19.085 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.782 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12935.157 E(kin)=1767.227 temperature=126.036 | | Etotal =-14702.383 grad(E)=18.046 E(BOND)=964.388 E(ANGL)=612.224 | | E(DIHE)=2273.922 E(IMPR)=180.244 E(VDW )=1126.141 E(ELEC)=-19901.182 | | E(HARM)=0.000 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.549 E(kin)=26.088 temperature=1.861 | | Etotal =92.885 grad(E)=0.341 E(BOND)=20.325 E(ANGL)=21.375 | | E(DIHE)=5.175 E(IMPR)=8.004 E(VDW )=24.530 E(ELEC)=78.871 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=4.275 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00864 -0.01107 0.00741 ang. mom. [amu A/ps] : -30887.66894 -55893.85881 88734.93488 kin. ener. [Kcal/mol] : 0.07081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13323.519 E(kin)=1407.627 temperature=100.390 | | Etotal =-14731.146 grad(E)=18.020 E(BOND)=948.850 E(ANGL)=645.902 | | E(DIHE)=2265.484 E(IMPR)=181.919 E(VDW )=1138.725 E(ELEC)=-19962.863 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=41.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13724.434 E(kin)=1409.817 temperature=100.546 | | Etotal =-15134.251 grad(E)=16.308 E(BOND)=880.206 E(ANGL)=537.216 | | E(DIHE)=2274.303 E(IMPR)=163.558 E(VDW )=1166.448 E(ELEC)=-20197.970 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=31.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13564.768 E(kin)=1450.770 temperature=103.467 | | Etotal =-15015.538 grad(E)=16.768 E(BOND)=901.896 E(ANGL)=559.012 | | E(DIHE)=2271.868 E(IMPR)=166.671 E(VDW )=1120.991 E(ELEC)=-20078.479 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=31.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.490 E(kin)=24.200 temperature=1.726 | | Etotal =107.858 grad(E)=0.416 E(BOND)=18.328 E(ANGL)=23.845 | | E(DIHE)=2.933 E(IMPR)=5.641 E(VDW )=15.958 E(ELEC)=73.290 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13757.848 E(kin)=1417.009 temperature=101.059 | | Etotal =-15174.857 grad(E)=16.014 E(BOND)=889.667 E(ANGL)=522.036 | | E(DIHE)=2274.833 E(IMPR)=152.202 E(VDW )=1255.128 E(ELEC)=-20307.318 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=30.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.154 E(kin)=1406.032 temperature=100.276 | | Etotal =-15153.186 grad(E)=16.284 E(BOND)=885.346 E(ANGL)=532.574 | | E(DIHE)=2275.821 E(IMPR)=155.933 E(VDW )=1223.308 E(ELEC)=-20262.734 | | E(HARM)=0.000 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=27.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.084 E(kin)=9.426 temperature=0.672 | | Etotal =11.438 grad(E)=0.185 E(BOND)=11.267 E(ANGL)=11.911 | | E(DIHE)=3.609 E(IMPR)=5.475 E(VDW )=26.024 E(ELEC)=30.669 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=2.330 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13655.961 E(kin)=1428.401 temperature=101.871 | | Etotal =-15084.362 grad(E)=16.526 E(BOND)=893.621 E(ANGL)=545.793 | | E(DIHE)=2273.844 E(IMPR)=161.302 E(VDW )=1172.149 E(ELEC)=-20170.607 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=29.579 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.911 E(kin)=28.942 temperature=2.064 | | Etotal =103.047 grad(E)=0.403 E(BOND)=17.318 E(ANGL)=23.021 | | E(DIHE)=3.836 E(IMPR)=7.728 E(VDW )=55.526 E(ELEC)=107.905 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=3.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13774.544 E(kin)=1416.916 temperature=101.052 | | Etotal =-15191.460 grad(E)=16.027 E(BOND)=884.756 E(ANGL)=503.360 | | E(DIHE)=2284.424 E(IMPR)=157.209 E(VDW )=1258.258 E(ELEC)=-20317.329 | | E(HARM)=0.000 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=28.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13781.206 E(kin)=1404.348 temperature=100.156 | | Etotal =-15185.553 grad(E)=16.196 E(BOND)=882.267 E(ANGL)=532.998 | | E(DIHE)=2280.906 E(IMPR)=151.511 E(VDW )=1234.639 E(ELEC)=-20304.514 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=29.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.378 E(kin)=11.910 temperature=0.849 | | Etotal =14.110 grad(E)=0.211 E(BOND)=12.632 E(ANGL)=9.871 | | E(DIHE)=5.507 E(IMPR)=5.545 E(VDW )=25.731 E(ELEC)=22.083 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=1.671 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13697.709 E(kin)=1420.383 temperature=101.300 | | Etotal =-15118.092 grad(E)=16.416 E(BOND)=889.836 E(ANGL)=541.528 | | E(DIHE)=2276.198 E(IMPR)=158.038 E(VDW )=1192.979 E(ELEC)=-20215.243 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=29.387 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.443 E(kin)=27.097 temperature=1.933 | | Etotal =97.062 grad(E)=0.384 E(BOND)=16.786 E(ANGL)=20.547 | | E(DIHE)=5.568 E(IMPR)=8.448 E(VDW )=56.071 E(ELEC)=109.131 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13792.602 E(kin)=1401.383 temperature=99.944 | | Etotal =-15193.985 grad(E)=16.185 E(BOND)=886.999 E(ANGL)=534.813 | | E(DIHE)=2279.396 E(IMPR)=146.789 E(VDW )=1236.542 E(ELEC)=-20321.948 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13784.631 E(kin)=1404.425 temperature=100.161 | | Etotal =-15189.056 grad(E)=16.157 E(BOND)=883.070 E(ANGL)=526.715 | | E(DIHE)=2283.037 E(IMPR)=150.511 E(VDW )=1238.436 E(ELEC)=-20311.178 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=30.709 | | 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)=6.622 E(kin)=8.760 temperature=0.625 | | Etotal =10.842 grad(E)=0.171 E(BOND)=12.462 E(ANGL)=11.563 | | E(DIHE)=3.005 E(IMPR)=6.745 E(VDW )=19.760 E(ELEC)=15.617 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13719.439 E(kin)=1416.394 temperature=101.015 | | Etotal =-15135.833 grad(E)=16.351 E(BOND)=888.145 E(ANGL)=537.825 | | E(DIHE)=2277.908 E(IMPR)=156.156 E(VDW )=1204.343 E(ELEC)=-20239.227 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.125 E(kin)=24.852 temperature=1.772 | | Etotal =89.663 grad(E)=0.361 E(BOND)=16.085 E(ANGL)=19.778 | | E(DIHE)=5.855 E(IMPR)=8.690 E(VDW )=53.319 E(ELEC)=103.532 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=3.460 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.00855 -0.00512 -0.01342 ang. mom. [amu A/ps] : -10804.01382 -40454.91107 17452.44803 kin. ener. [Kcal/mol] : 0.07855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14172.058 E(kin)=1021.927 temperature=72.882 | | Etotal =-15193.985 grad(E)=16.185 E(BOND)=886.999 E(ANGL)=534.813 | | E(DIHE)=2279.396 E(IMPR)=146.789 E(VDW )=1236.542 E(ELEC)=-20321.948 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=35.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14500.733 E(kin)=1072.269 temperature=76.473 | | Etotal =-15573.002 grad(E)=14.133 E(BOND)=815.623 E(ANGL)=457.306 | | E(DIHE)=2269.229 E(IMPR)=132.547 E(VDW )=1279.541 E(ELEC)=-20560.481 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=26.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14369.289 E(kin)=1092.325 temperature=77.903 | | Etotal =-15461.614 grad(E)=14.634 E(BOND)=816.292 E(ANGL)=473.694 | | E(DIHE)=2274.615 E(IMPR)=139.975 E(VDW )=1234.314 E(ELEC)=-20438.854 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=30.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.147 E(kin)=22.935 temperature=1.636 | | Etotal =89.063 grad(E)=0.431 E(BOND)=14.655 E(ANGL)=21.549 | | E(DIHE)=5.869 E(IMPR)=5.876 E(VDW )=21.131 E(ELEC)=69.205 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14548.577 E(kin)=1063.470 temperature=75.845 | | Etotal =-15612.047 grad(E)=14.018 E(BOND)=813.060 E(ANGL)=442.919 | | E(DIHE)=2263.006 E(IMPR)=139.039 E(VDW )=1291.337 E(ELEC)=-20594.494 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=25.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14533.281 E(kin)=1057.200 temperature=75.398 | | Etotal =-15590.481 grad(E)=14.113 E(BOND)=805.969 E(ANGL)=454.957 | | E(DIHE)=2268.904 E(IMPR)=133.169 E(VDW )=1303.638 E(ELEC)=-20591.856 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=27.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.414 E(kin)=11.390 temperature=0.812 | | Etotal =12.894 grad(E)=0.241 E(BOND)=8.892 E(ANGL)=9.652 | | E(DIHE)=3.753 E(IMPR)=6.031 E(VDW )=10.883 E(ELEC)=11.835 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14451.285 E(kin)=1074.763 temperature=76.650 | | Etotal =-15526.048 grad(E)=14.373 E(BOND)=811.130 E(ANGL)=464.325 | | E(DIHE)=2271.760 E(IMPR)=136.572 E(VDW )=1268.976 E(ELEC)=-20515.355 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=28.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.520 E(kin)=25.225 temperature=1.799 | | Etotal =90.558 grad(E)=0.435 E(BOND)=13.174 E(ANGL)=19.145 | | E(DIHE)=5.694 E(IMPR)=6.858 E(VDW )=38.522 E(ELEC)=91.198 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14564.654 E(kin)=1057.741 temperature=75.436 | | Etotal =-15622.396 grad(E)=13.720 E(BOND)=792.603 E(ANGL)=448.918 | | E(DIHE)=2264.621 E(IMPR)=134.402 E(VDW )=1259.052 E(ELEC)=-20559.424 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14565.750 E(kin)=1053.197 temperature=75.112 | | Etotal =-15618.947 grad(E)=13.975 E(BOND)=796.417 E(ANGL)=450.691 | | E(DIHE)=2263.513 E(IMPR)=136.812 E(VDW )=1283.452 E(ELEC)=-20584.723 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=27.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.642 E(kin)=9.766 temperature=0.696 | | Etotal =9.113 grad(E)=0.190 E(BOND)=9.660 E(ANGL)=8.500 | | E(DIHE)=2.604 E(IMPR)=5.471 E(VDW )=14.310 E(ELEC)=19.474 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14489.440 E(kin)=1067.574 temperature=76.138 | | Etotal =-15557.014 grad(E)=14.240 E(BOND)=806.226 E(ANGL)=459.781 | | E(DIHE)=2269.011 E(IMPR)=136.652 E(VDW )=1273.801 E(ELEC)=-20538.478 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=28.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.475 E(kin)=23.651 temperature=1.687 | | Etotal =86.097 grad(E)=0.417 E(BOND)=13.961 E(ANGL)=17.600 | | E(DIHE)=6.244 E(IMPR)=6.430 E(VDW )=33.228 E(ELEC)=82.100 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=2.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14545.448 E(kin)=1059.466 temperature=75.559 | | Etotal =-15604.914 grad(E)=13.762 E(BOND)=799.169 E(ANGL)=471.601 | | E(DIHE)=2254.748 E(IMPR)=140.785 E(VDW )=1243.171 E(ELEC)=-20551.343 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14555.896 E(kin)=1049.364 temperature=74.839 | | Etotal =-15605.260 grad(E)=13.999 E(BOND)=797.974 E(ANGL)=459.388 | | E(DIHE)=2258.513 E(IMPR)=135.321 E(VDW )=1251.684 E(ELEC)=-20545.886 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=28.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.314 E(kin)=8.090 temperature=0.577 | | Etotal =9.684 grad(E)=0.182 E(BOND)=8.870 E(ANGL)=10.309 | | E(DIHE)=3.062 E(IMPR)=3.601 E(VDW )=13.494 E(ELEC)=15.300 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=1.157 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14506.054 E(kin)=1063.022 temperature=75.813 | | Etotal =-15569.076 grad(E)=14.180 E(BOND)=804.163 E(ANGL)=459.683 | | E(DIHE)=2266.386 E(IMPR)=136.319 E(VDW )=1268.272 E(ELEC)=-20540.330 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=28.307 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.969 E(kin)=22.317 temperature=1.592 | | Etotal =77.585 grad(E)=0.387 E(BOND)=13.365 E(ANGL)=16.091 | | E(DIHE)=7.228 E(IMPR)=5.881 E(VDW )=31.070 E(ELEC)=71.583 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : -0.00176 -0.00714 -0.00166 ang. mom. [amu A/ps] : -48118.73813 20121.39511 -65272.79091 kin. ener. [Kcal/mol] : 0.01597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14925.191 E(kin)=679.723 temperature=48.477 | | Etotal =-15604.914 grad(E)=13.762 E(BOND)=799.169 E(ANGL)=471.601 | | E(DIHE)=2254.748 E(IMPR)=140.785 E(VDW )=1243.171 E(ELEC)=-20551.343 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=28.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15268.818 E(kin)=723.567 temperature=51.604 | | Etotal =-15992.384 grad(E)=11.204 E(BOND)=719.162 E(ANGL)=383.659 | | E(DIHE)=2258.016 E(IMPR)=116.591 E(VDW )=1276.122 E(ELEC)=-20780.205 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=26.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15138.621 E(kin)=743.561 temperature=53.030 | | Etotal =-15882.182 grad(E)=11.902 E(BOND)=723.930 E(ANGL)=398.154 | | E(DIHE)=2258.434 E(IMPR)=120.320 E(VDW )=1250.878 E(ELEC)=-20670.174 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=28.150 | | 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)=106.232 E(kin)=25.706 temperature=1.833 | | Etotal =89.834 grad(E)=0.548 E(BOND)=15.642 E(ANGL)=22.338 | | E(DIHE)=2.333 E(IMPR)=4.290 E(VDW )=18.669 E(ELEC)=74.081 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=0.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15297.128 E(kin)=715.404 temperature=51.021 | | Etotal =-16012.531 grad(E)=10.962 E(BOND)=728.987 E(ANGL)=358.623 | | E(DIHE)=2260.034 E(IMPR)=116.416 E(VDW )=1376.731 E(ELEC)=-20887.174 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=25.962 | | 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)=-15290.536 E(kin)=704.106 temperature=50.216 | | Etotal =-15994.642 grad(E)=11.330 E(BOND)=712.034 E(ANGL)=377.585 | | E(DIHE)=2259.821 E(IMPR)=117.541 E(VDW )=1332.100 E(ELEC)=-20826.682 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.730 E(kin)=10.897 temperature=0.777 | | Etotal =12.389 grad(E)=0.310 E(BOND)=13.018 E(ANGL)=9.975 | | E(DIHE)=2.063 E(IMPR)=4.201 E(VDW )=33.180 E(ELEC)=39.923 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=1.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15214.578 E(kin)=723.834 temperature=51.623 | | Etotal =-15938.412 grad(E)=11.616 E(BOND)=717.982 E(ANGL)=387.869 | | E(DIHE)=2259.128 E(IMPR)=118.931 E(VDW )=1291.489 E(ELEC)=-20748.428 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=26.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.968 E(kin)=27.910 temperature=1.990 | | Etotal =85.286 grad(E)=0.529 E(BOND)=15.571 E(ANGL)=20.125 | | E(DIHE)=2.309 E(IMPR)=4.467 E(VDW )=48.723 E(ELEC)=98.309 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15302.842 E(kin)=692.156 temperature=49.364 | | Etotal =-15994.998 grad(E)=11.313 E(BOND)=720.804 E(ANGL)=376.002 | | E(DIHE)=2261.046 E(IMPR)=113.420 E(VDW )=1325.093 E(ELEC)=-20823.872 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=25.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15302.964 E(kin)=701.512 temperature=50.031 | | Etotal =-16004.477 grad(E)=11.290 E(BOND)=709.816 E(ANGL)=374.162 | | E(DIHE)=2260.506 E(IMPR)=115.367 E(VDW )=1359.389 E(ELEC)=-20856.939 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.206 E(kin)=9.158 temperature=0.653 | | Etotal =9.703 grad(E)=0.256 E(BOND)=10.976 E(ANGL)=7.766 | | E(DIHE)=1.988 E(IMPR)=2.331 E(VDW )=21.607 E(ELEC)=25.040 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=0.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15244.040 E(kin)=716.393 temperature=51.092 | | Etotal =-15960.434 grad(E)=11.507 E(BOND)=715.260 E(ANGL)=383.300 | | E(DIHE)=2259.587 E(IMPR)=117.743 E(VDW )=1314.123 E(ELEC)=-20784.598 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=26.643 | | 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 150 steps ----------------------- | E(kin)+E(total)=96.786 E(kin)=25.651 temperature=1.829 | | Etotal =76.488 grad(E)=0.482 E(BOND)=14.718 E(ANGL)=18.217 | | E(DIHE)=2.301 E(IMPR)=4.235 E(VDW )=52.562 E(ELEC)=96.274 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=1.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15268.485 E(kin)=692.284 temperature=49.373 | | Etotal =-15960.768 grad(E)=11.602 E(BOND)=719.663 E(ANGL)=394.561 | | E(DIHE)=2259.714 E(IMPR)=114.633 E(VDW )=1301.619 E(ELEC)=-20789.783 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=30.968 | | 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)=-15287.521 E(kin)=697.143 temperature=49.719 | | Etotal =-15984.664 grad(E)=11.348 E(BOND)=706.698 E(ANGL)=380.146 | | E(DIHE)=2263.103 E(IMPR)=114.605 E(VDW )=1291.623 E(ELEC)=-20777.061 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=28.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.146 E(kin)=6.228 temperature=0.444 | | Etotal =12.810 grad(E)=0.166 E(BOND)=10.053 E(ANGL)=8.913 | | E(DIHE)=2.453 E(IMPR)=3.358 E(VDW )=14.510 E(ELEC)=23.606 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15254.911 E(kin)=711.581 temperature=50.749 | | Etotal =-15966.491 grad(E)=11.468 E(BOND)=713.119 E(ANGL)=382.512 | | E(DIHE)=2260.466 E(IMPR)=116.958 E(VDW )=1308.498 E(ELEC)=-20782.714 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=27.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.057 E(kin)=23.930 temperature=1.707 | | Etotal =67.371 grad(E)=0.431 E(BOND)=14.194 E(ANGL)=16.451 | | E(DIHE)=2.791 E(IMPR)=4.257 E(VDW )=47.113 E(ELEC)=84.270 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=1.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 SELRPN: 849 atoms have been selected out of 4704 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 SELRPN: 4704 atoms have been selected out of 4704 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 SELRPN: 5 atoms have been selected out of 4704 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 SELRPN: 7 atoms have been selected out of 4704 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 SELRPN: 6 atoms have been selected out of 4704 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 95 atoms have been selected out of 4704 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 SELRPN: 102 atoms have been selected out of 4704 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4704 atoms have been selected out of 4704 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14112 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00633 -0.00386 0.00768 ang. mom. [amu A/ps] : 29358.10254 -22902.81517 -1497.70556 kin. ener. [Kcal/mol] : 0.03204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15605.598 E(kin)=355.170 temperature=25.330 | | Etotal =-15960.768 grad(E)=11.602 E(BOND)=719.663 E(ANGL)=394.561 | | E(DIHE)=2259.714 E(IMPR)=114.633 E(VDW )=1301.619 E(ELEC)=-20789.783 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=30.968 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15996.027 E(kin)=364.370 temperature=25.986 | | Etotal =-16360.397 grad(E)=8.067 E(BOND)=633.293 E(ANGL)=298.467 | | E(DIHE)=2254.952 E(IMPR)=100.791 E(VDW )=1327.935 E(ELEC)=-21007.450 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=25.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15858.576 E(kin)=397.987 temperature=28.384 | | Etotal =-16256.563 grad(E)=8.782 E(BOND)=635.704 E(ANGL)=321.536 | | E(DIHE)=2259.540 E(IMPR)=98.747 E(VDW )=1292.864 E(ELEC)=-20899.063 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.124 E(kin)=28.432 temperature=2.028 | | Etotal =94.959 grad(E)=0.751 E(BOND)=16.963 E(ANGL)=21.843 | | E(DIHE)=2.788 E(IMPR)=2.488 E(VDW )=18.169 E(ELEC)=71.478 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=2.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16047.382 E(kin)=352.547 temperature=25.143 | | Etotal =-16399.929 grad(E)=7.717 E(BOND)=635.415 E(ANGL)=289.932 | | E(DIHE)=2257.385 E(IMPR)=95.756 E(VDW )=1392.423 E(ELEC)=-21104.436 | | E(HARM)=0.000 E(CDIH)=7.365 E(NCS )=0.000 E(NOE )=26.231 | | 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)=-16025.597 E(kin)=356.469 temperature=25.423 | | Etotal =-16382.066 grad(E)=7.921 E(BOND)=621.878 E(ANGL)=296.779 | | E(DIHE)=2256.717 E(IMPR)=93.794 E(VDW )=1376.629 E(ELEC)=-21061.225 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=26.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.781 E(kin)=7.526 temperature=0.537 | | Etotal =14.468 grad(E)=0.272 E(BOND)=11.463 E(ANGL)=6.105 | | E(DIHE)=1.649 E(IMPR)=2.469 E(VDW )=21.693 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=0.798 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15942.087 E(kin)=377.228 temperature=26.903 | | Etotal =-16319.315 grad(E)=8.352 E(BOND)=628.791 E(ANGL)=309.157 | | E(DIHE)=2258.129 E(IMPR)=96.271 E(VDW )=1334.746 E(ELEC)=-20980.144 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=26.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.514 E(kin)=29.384 temperature=2.096 | | Etotal =92.472 grad(E)=0.710 E(BOND)=16.043 E(ANGL)=20.259 | | E(DIHE)=2.691 E(IMPR)=3.504 E(VDW )=46.417 E(ELEC)=98.548 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16045.932 E(kin)=358.102 temperature=25.539 | | Etotal =-16404.034 grad(E)=7.679 E(BOND)=621.183 E(ANGL)=293.304 | | E(DIHE)=2254.288 E(IMPR)=97.911 E(VDW )=1358.302 E(ELEC)=-21063.466 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=25.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16049.004 E(kin)=350.523 temperature=24.999 | | Etotal =-16399.528 grad(E)=7.805 E(BOND)=618.897 E(ANGL)=293.934 | | E(DIHE)=2257.207 E(IMPR)=97.907 E(VDW )=1380.450 E(ELEC)=-21080.530 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=25.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.971 E(kin)=5.264 temperature=0.375 | | Etotal =5.576 grad(E)=0.174 E(BOND)=9.960 E(ANGL)=4.354 | | E(DIHE)=1.636 E(IMPR)=2.261 E(VDW )=13.469 E(ELEC)=15.278 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=0.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15977.726 E(kin)=368.327 temperature=26.268 | | Etotal =-16346.052 grad(E)=8.170 E(BOND)=625.493 E(ANGL)=304.083 | | E(DIHE)=2257.821 E(IMPR)=96.816 E(VDW )=1349.981 E(ELEC)=-21013.606 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=26.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.111 E(kin)=27.264 temperature=1.944 | | Etotal =84.504 grad(E)=0.642 E(BOND)=15.047 E(ANGL)=18.205 | | E(DIHE)=2.430 E(IMPR)=3.238 E(VDW )=44.283 E(ELEC)=93.764 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16015.446 E(kin)=343.006 temperature=24.463 | | Etotal =-16358.452 grad(E)=8.106 E(BOND)=630.175 E(ANGL)=308.773 | | E(DIHE)=2252.330 E(IMPR)=99.769 E(VDW )=1334.105 E(ELEC)=-21018.026 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=26.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16036.849 E(kin)=346.562 temperature=24.716 | | Etotal =-16383.412 grad(E)=7.878 E(BOND)=619.207 E(ANGL)=299.941 | | E(DIHE)=2252.663 E(IMPR)=98.465 E(VDW )=1338.665 E(ELEC)=-21025.834 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=26.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.932 E(kin)=3.994 temperature=0.285 | | Etotal =12.637 grad(E)=0.129 E(BOND)=10.358 E(ANGL)=3.954 | | E(DIHE)=0.825 E(IMPR)=1.876 E(VDW )=8.697 E(ELEC)=18.783 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15992.507 E(kin)=362.886 temperature=25.880 | | Etotal =-16355.392 grad(E)=8.097 E(BOND)=623.922 E(ANGL)=303.047 | | E(DIHE)=2256.532 E(IMPR)=97.228 E(VDW )=1347.152 E(ELEC)=-21016.663 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=26.233 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.026 E(kin)=25.501 temperature=1.819 | | Etotal =75.215 grad(E)=0.574 E(BOND)=14.284 E(ANGL)=15.991 | | E(DIHE)=3.097 E(IMPR)=3.042 E(VDW )=38.906 E(ELEC)=81.915 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.47446 12.19834 -26.31425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14112 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16358.452 grad(E)=8.106 E(BOND)=630.175 E(ANGL)=308.773 | | E(DIHE)=2252.330 E(IMPR)=99.769 E(VDW )=1334.105 E(ELEC)=-21018.026 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=26.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16366.406 grad(E)=7.803 E(BOND)=626.465 E(ANGL)=305.410 | | E(DIHE)=2252.306 E(IMPR)=99.044 E(VDW )=1333.950 E(ELEC)=-21017.942 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=26.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16424.287 grad(E)=5.348 E(BOND)=598.163 E(ANGL)=281.493 | | E(DIHE)=2252.133 E(IMPR)=94.575 E(VDW )=1332.649 E(ELEC)=-21017.189 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=26.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16466.366 grad(E)=4.601 E(BOND)=569.963 E(ANGL)=267.382 | | E(DIHE)=2252.012 E(IMPR)=96.027 E(VDW )=1330.702 E(ELEC)=-21015.814 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16480.970 grad(E)=7.239 E(BOND)=551.420 E(ANGL)=261.369 | | E(DIHE)=2251.964 E(IMPR)=107.285 E(VDW )=1328.810 E(ELEC)=-21014.859 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=25.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16488.376 grad(E)=4.260 E(BOND)=556.257 E(ANGL)=262.947 | | E(DIHE)=2251.956 E(IMPR)=93.070 E(VDW )=1329.460 E(ELEC)=-21015.211 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=25.837 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16514.188 grad(E)=2.437 E(BOND)=545.033 E(ANGL)=255.402 | | E(DIHE)=2251.761 E(IMPR)=88.011 E(VDW )=1327.933 E(ELEC)=-21015.312 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16518.236 grad(E)=2.950 E(BOND)=543.232 E(ANGL)=253.126 | | E(DIHE)=2251.698 E(IMPR)=88.985 E(VDW )=1327.145 E(ELEC)=-21015.367 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=25.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16526.407 grad(E)=4.047 E(BOND)=539.801 E(ANGL)=250.226 | | E(DIHE)=2251.613 E(IMPR)=90.449 E(VDW )=1326.101 E(ELEC)=-21017.302 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=25.538 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16528.253 grad(E)=2.690 E(BOND)=540.250 E(ANGL)=250.694 | | E(DIHE)=2251.626 E(IMPR)=86.739 E(VDW )=1326.391 E(ELEC)=-21016.720 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=25.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16539.064 grad(E)=2.100 E(BOND)=536.997 E(ANGL)=248.416 | | E(DIHE)=2251.568 E(IMPR)=85.046 E(VDW )=1325.382 E(ELEC)=-21019.054 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=25.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16540.117 grad(E)=2.765 E(BOND)=536.478 E(ANGL)=247.915 | | E(DIHE)=2251.561 E(IMPR)=86.459 E(VDW )=1324.989 E(ELEC)=-21020.045 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=25.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16553.689 grad(E)=2.359 E(BOND)=534.750 E(ANGL)=244.894 | | E(DIHE)=2251.297 E(IMPR)=84.731 E(VDW )=1323.414 E(ELEC)=-21025.043 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=25.227 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16553.975 grad(E)=2.715 E(BOND)=534.962 E(ANGL)=244.688 | | E(DIHE)=2251.263 E(IMPR)=85.575 E(VDW )=1323.185 E(ELEC)=-21025.879 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=25.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16563.846 grad(E)=3.001 E(BOND)=535.335 E(ANGL)=242.232 | | E(DIHE)=2251.285 E(IMPR)=87.323 E(VDW )=1321.359 E(ELEC)=-21033.405 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=24.978 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16564.571 grad(E)=2.310 E(BOND)=534.708 E(ANGL)=242.371 | | E(DIHE)=2251.266 E(IMPR)=85.202 E(VDW )=1321.687 E(ELEC)=-21031.851 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=25.020 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.694 grad(E)=1.725 E(BOND)=534.189 E(ANGL)=239.815 | | E(DIHE)=2251.373 E(IMPR)=83.570 E(VDW )=1320.668 E(ELEC)=-21037.187 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=24.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16578.524 grad(E)=2.504 E(BOND)=535.685 E(ANGL)=238.876 | | E(DIHE)=2251.509 E(IMPR)=85.144 E(VDW )=1320.019 E(ELEC)=-21041.539 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=24.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16592.803 grad(E)=2.598 E(BOND)=537.251 E(ANGL)=236.462 | | E(DIHE)=2251.326 E(IMPR)=86.144 E(VDW )=1318.616 E(ELEC)=-21053.977 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=24.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16592.811 grad(E)=2.659 E(BOND)=537.368 E(ANGL)=236.471 | | E(DIHE)=2251.323 E(IMPR)=86.332 E(VDW )=1318.595 E(ELEC)=-21054.271 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=24.589 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16596.899 grad(E)=4.731 E(BOND)=541.485 E(ANGL)=236.656 | | E(DIHE)=2251.030 E(IMPR)=93.186 E(VDW )=1317.561 E(ELEC)=-21068.118 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=24.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16601.144 grad(E)=2.531 E(BOND)=538.670 E(ANGL)=236.036 | | E(DIHE)=2251.133 E(IMPR)=86.220 E(VDW )=1317.850 E(ELEC)=-21062.366 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=24.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16610.368 grad(E)=1.501 E(BOND)=540.343 E(ANGL)=235.508 | | E(DIHE)=2251.026 E(IMPR)=83.647 E(VDW )=1317.306 E(ELEC)=-21069.564 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=24.580 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16610.842 grad(E)=1.788 E(BOND)=541.512 E(ANGL)=235.668 | | E(DIHE)=2251.002 E(IMPR)=83.961 E(VDW )=1317.218 E(ELEC)=-21071.602 | | E(HARM)=0.000 E(CDIH)=6.807 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16615.917 grad(E)=1.858 E(BOND)=541.463 E(ANGL)=234.988 | | E(DIHE)=2250.887 E(IMPR)=83.651 E(VDW )=1317.000 E(ELEC)=-21075.303 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=24.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16615.930 grad(E)=1.953 E(BOND)=541.512 E(ANGL)=234.985 | | E(DIHE)=2250.883 E(IMPR)=83.796 E(VDW )=1316.993 E(ELEC)=-21075.495 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=24.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16621.396 grad(E)=1.723 E(BOND)=540.885 E(ANGL)=234.536 | | E(DIHE)=2250.639 E(IMPR)=83.315 E(VDW )=1316.967 E(ELEC)=-21079.081 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=24.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16621.426 grad(E)=1.855 E(BOND)=540.922 E(ANGL)=234.552 | | E(DIHE)=2250.621 E(IMPR)=83.531 E(VDW )=1316.973 E(ELEC)=-21079.368 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=24.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16628.148 grad(E)=1.443 E(BOND)=539.240 E(ANGL)=234.319 | | E(DIHE)=2250.391 E(IMPR)=82.707 E(VDW )=1317.268 E(ELEC)=-21083.412 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=24.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16629.126 grad(E)=1.993 E(BOND)=539.002 E(ANGL)=234.650 | | E(DIHE)=2250.283 E(IMPR)=83.701 E(VDW )=1317.524 E(ELEC)=-21085.645 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=24.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16634.701 grad(E)=2.323 E(BOND)=537.493 E(ANGL)=235.860 | | E(DIHE)=2249.970 E(IMPR)=84.526 E(VDW )=1318.446 E(ELEC)=-21092.446 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=24.639 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16635.160 grad(E)=1.769 E(BOND)=537.457 E(ANGL)=235.388 | | E(DIHE)=2250.030 E(IMPR)=83.322 E(VDW )=1318.199 E(ELEC)=-21090.979 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16640.343 grad(E)=1.293 E(BOND)=535.980 E(ANGL)=235.240 | | E(DIHE)=2250.068 E(IMPR)=82.523 E(VDW )=1319.099 E(ELEC)=-21094.713 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=24.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16640.386 grad(E)=1.410 E(BOND)=535.962 E(ANGL)=235.296 | | E(DIHE)=2250.076 E(IMPR)=82.696 E(VDW )=1319.200 E(ELEC)=-21095.082 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=24.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.549 grad(E)=1.194 E(BOND)=534.848 E(ANGL)=234.037 | | E(DIHE)=2249.923 E(IMPR)=82.444 E(VDW )=1320.144 E(ELEC)=-21097.434 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=24.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16644.839 grad(E)=1.529 E(BOND)=534.791 E(ANGL)=233.793 | | E(DIHE)=2249.882 E(IMPR)=82.932 E(VDW )=1320.494 E(ELEC)=-21098.237 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=24.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16647.789 grad(E)=2.481 E(BOND)=534.485 E(ANGL)=232.433 | | E(DIHE)=2249.672 E(IMPR)=84.612 E(VDW )=1322.242 E(ELEC)=-21102.921 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=24.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16648.168 grad(E)=1.814 E(BOND)=534.402 E(ANGL)=232.668 | | E(DIHE)=2249.720 E(IMPR)=83.368 E(VDW )=1321.779 E(ELEC)=-21101.743 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=24.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16652.919 grad(E)=1.148 E(BOND)=534.604 E(ANGL)=232.186 | | E(DIHE)=2249.563 E(IMPR)=82.279 E(VDW )=1323.129 E(ELEC)=-21106.527 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=24.941 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16653.979 grad(E)=1.478 E(BOND)=535.456 E(ANGL)=232.367 | | E(DIHE)=2249.465 E(IMPR)=82.564 E(VDW )=1324.227 E(ELEC)=-21110.076 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=25.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16658.185 grad(E)=1.598 E(BOND)=536.428 E(ANGL)=232.845 | | E(DIHE)=2249.177 E(IMPR)=82.473 E(VDW )=1325.990 E(ELEC)=-21117.310 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=25.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16658.220 grad(E)=1.752 E(BOND)=536.611 E(ANGL)=232.942 | | E(DIHE)=2249.150 E(IMPR)=82.698 E(VDW )=1326.178 E(ELEC)=-21118.033 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=25.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16662.469 grad(E)=1.426 E(BOND)=538.423 E(ANGL)=233.622 | | E(DIHE)=2249.005 E(IMPR)=81.945 E(VDW )=1328.192 E(ELEC)=-21126.012 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16662.469 grad(E)=1.429 E(BOND)=538.428 E(ANGL)=233.625 | | E(DIHE)=2249.004 E(IMPR)=81.948 E(VDW )=1328.196 E(ELEC)=-21126.027 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16666.016 grad(E)=1.176 E(BOND)=538.823 E(ANGL)=233.052 | | E(DIHE)=2249.018 E(IMPR)=81.513 E(VDW )=1329.412 E(ELEC)=-21130.090 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16666.259 grad(E)=1.498 E(BOND)=539.170 E(ANGL)=232.992 | | E(DIHE)=2249.028 E(IMPR)=81.933 E(VDW )=1329.853 E(ELEC)=-21131.462 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=25.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16669.575 grad(E)=1.532 E(BOND)=540.065 E(ANGL)=232.204 | | E(DIHE)=2248.788 E(IMPR)=81.943 E(VDW )=1331.436 E(ELEC)=-21136.110 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=25.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16669.627 grad(E)=1.351 E(BOND)=539.868 E(ANGL)=232.234 | | E(DIHE)=2248.813 E(IMPR)=81.694 E(VDW )=1331.249 E(ELEC)=-21135.596 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16672.829 grad(E)=1.002 E(BOND)=540.499 E(ANGL)=231.924 | | E(DIHE)=2248.712 E(IMPR)=81.184 E(VDW )=1332.243 E(ELEC)=-21139.488 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=25.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16672.923 grad(E)=1.174 E(BOND)=540.760 E(ANGL)=231.941 | | E(DIHE)=2248.696 E(IMPR)=81.396 E(VDW )=1332.460 E(ELEC)=-21140.274 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16675.984 grad(E)=1.043 E(BOND)=541.102 E(ANGL)=231.849 | | E(DIHE)=2248.629 E(IMPR)=81.211 E(VDW )=1333.357 E(ELEC)=-21144.272 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16676.157 grad(E)=1.310 E(BOND)=541.415 E(ANGL)=231.957 | | E(DIHE)=2248.613 E(IMPR)=81.522 E(VDW )=1333.648 E(ELEC)=-21145.469 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=25.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16678.432 grad(E)=1.842 E(BOND)=541.218 E(ANGL)=231.583 | | E(DIHE)=2248.538 E(IMPR)=82.482 E(VDW )=1335.159 E(ELEC)=-21149.581 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=25.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16678.651 grad(E)=1.388 E(BOND)=541.140 E(ANGL)=231.586 | | E(DIHE)=2248.552 E(IMPR)=81.754 E(VDW )=1334.797 E(ELEC)=-21148.645 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=25.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16681.745 grad(E)=0.953 E(BOND)=540.071 E(ANGL)=230.770 | | E(DIHE)=2248.520 E(IMPR)=81.550 E(VDW )=1336.095 E(ELEC)=-21150.877 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16681.934 grad(E)=1.175 E(BOND)=539.962 E(ANGL)=230.664 | | E(DIHE)=2248.515 E(IMPR)=81.852 E(VDW )=1336.530 E(ELEC)=-21151.578 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16683.696 grad(E)=1.523 E(BOND)=538.739 E(ANGL)=230.358 | | E(DIHE)=2248.479 E(IMPR)=82.298 E(VDW )=1337.762 E(ELEC)=-21153.420 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16683.814 grad(E)=1.195 E(BOND)=538.901 E(ANGL)=230.368 | | E(DIHE)=2248.485 E(IMPR)=81.886 E(VDW )=1337.507 E(ELEC)=-21153.053 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16685.807 grad(E)=0.908 E(BOND)=538.094 E(ANGL)=230.429 | | E(DIHE)=2248.500 E(IMPR)=81.384 E(VDW )=1338.553 E(ELEC)=-21154.839 | | E(HARM)=0.000 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=25.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16685.814 grad(E)=0.963 E(BOND)=538.074 E(ANGL)=230.453 | | E(DIHE)=2248.501 E(IMPR)=81.417 E(VDW )=1338.623 E(ELEC)=-21154.953 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16687.436 grad(E)=0.855 E(BOND)=537.850 E(ANGL)=230.392 | | E(DIHE)=2248.561 E(IMPR)=81.211 E(VDW )=1339.494 E(ELEC)=-21156.994 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=25.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16687.544 grad(E)=1.094 E(BOND)=537.866 E(ANGL)=230.429 | | E(DIHE)=2248.584 E(IMPR)=81.411 E(VDW )=1339.792 E(ELEC)=-21157.672 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=25.314 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16689.469 grad(E)=0.935 E(BOND)=538.013 E(ANGL)=230.514 | | E(DIHE)=2248.606 E(IMPR)=81.109 E(VDW )=1341.170 E(ELEC)=-21160.922 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=25.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16689.494 grad(E)=1.045 E(BOND)=538.082 E(ANGL)=230.555 | | E(DIHE)=2248.610 E(IMPR)=81.200 E(VDW )=1341.350 E(ELEC)=-21161.334 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=25.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16691.826 grad(E)=0.746 E(BOND)=538.175 E(ANGL)=230.509 | | E(DIHE)=2248.632 E(IMPR)=80.396 E(VDW )=1342.811 E(ELEC)=-21164.374 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=25.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16692.081 grad(E)=0.975 E(BOND)=538.438 E(ANGL)=230.643 | | E(DIHE)=2248.657 E(IMPR)=80.415 E(VDW )=1343.506 E(ELEC)=-21165.761 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16694.011 grad(E)=1.247 E(BOND)=538.651 E(ANGL)=230.364 | | E(DIHE)=2248.603 E(IMPR)=80.420 E(VDW )=1345.313 E(ELEC)=-21169.387 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16694.053 grad(E)=1.082 E(BOND)=538.546 E(ANGL)=230.350 | | E(DIHE)=2248.608 E(IMPR)=80.274 E(VDW )=1345.076 E(ELEC)=-21168.928 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.925 grad(E)=1.602 E(BOND)=539.156 E(ANGL)=230.013 | | E(DIHE)=2248.613 E(IMPR)=80.965 E(VDW )=1346.814 E(ELEC)=-21172.494 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=25.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16695.318 grad(E)=0.954 E(BOND)=538.824 E(ANGL)=230.070 | | E(DIHE)=2248.608 E(IMPR)=80.211 E(VDW )=1346.179 E(ELEC)=-21171.220 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16696.824 grad(E)=0.679 E(BOND)=538.963 E(ANGL)=229.796 | | E(DIHE)=2248.626 E(IMPR)=80.132 E(VDW )=1347.025 E(ELEC)=-21173.349 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=25.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-16697.407 grad(E)=0.965 E(BOND)=539.462 E(ANGL)=229.707 | | E(DIHE)=2248.658 E(IMPR)=80.517 E(VDW )=1348.009 E(ELEC)=-21175.730 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=25.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16698.310 grad(E)=1.728 E(BOND)=539.916 E(ANGL)=229.848 | | E(DIHE)=2248.613 E(IMPR)=81.493 E(VDW )=1349.976 E(ELEC)=-21180.027 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=24.951 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-16698.740 grad(E)=1.046 E(BOND)=539.632 E(ANGL)=229.715 | | E(DIHE)=2248.626 E(IMPR)=80.613 E(VDW )=1349.247 E(ELEC)=-21178.475 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=24.993 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16700.350 grad(E)=0.706 E(BOND)=539.551 E(ANGL)=229.672 | | E(DIHE)=2248.563 E(IMPR)=80.380 E(VDW )=1350.485 E(ELEC)=-21180.815 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=24.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16700.423 grad(E)=0.848 E(BOND)=539.623 E(ANGL)=229.718 | | E(DIHE)=2248.550 E(IMPR)=80.499 E(VDW )=1350.821 E(ELEC)=-21181.429 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=24.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16701.841 grad(E)=0.742 E(BOND)=539.121 E(ANGL)=229.493 | | E(DIHE)=2248.533 E(IMPR)=80.297 E(VDW )=1351.759 E(ELEC)=-21182.726 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=24.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16701.966 grad(E)=0.980 E(BOND)=539.022 E(ANGL)=229.475 | | E(DIHE)=2248.530 E(IMPR)=80.463 E(VDW )=1352.145 E(ELEC)=-21183.242 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=24.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16703.376 grad(E)=0.883 E(BOND)=538.656 E(ANGL)=229.430 | | E(DIHE)=2248.620 E(IMPR)=80.139 E(VDW )=1353.536 E(ELEC)=-21185.281 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=24.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16703.386 grad(E)=0.809 E(BOND)=538.658 E(ANGL)=229.416 | | E(DIHE)=2248.612 E(IMPR)=80.091 E(VDW )=1353.421 E(ELEC)=-21185.119 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=24.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16704.742 grad(E)=0.553 E(BOND)=538.499 E(ANGL)=229.526 | | E(DIHE)=2248.682 E(IMPR)=79.664 E(VDW )=1354.434 E(ELEC)=-21187.057 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=24.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16705.007 grad(E)=0.747 E(BOND)=538.603 E(ANGL)=229.740 | | E(DIHE)=2248.737 E(IMPR)=79.640 E(VDW )=1355.141 E(ELEC)=-21188.368 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=24.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-16706.242 grad(E)=0.970 E(BOND)=538.738 E(ANGL)=230.017 | | E(DIHE)=2248.853 E(IMPR)=79.454 E(VDW )=1356.787 E(ELEC)=-21191.585 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16706.256 grad(E)=0.875 E(BOND)=538.692 E(ANGL)=229.971 | | E(DIHE)=2248.841 E(IMPR)=79.399 E(VDW )=1356.628 E(ELEC)=-21191.279 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=24.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16707.086 grad(E)=1.190 E(BOND)=538.898 E(ANGL)=229.719 | | E(DIHE)=2248.941 E(IMPR)=79.708 E(VDW )=1358.160 E(ELEC)=-21194.019 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16707.191 grad(E)=0.863 E(BOND)=538.792 E(ANGL)=229.751 | | E(DIHE)=2248.915 E(IMPR)=79.411 E(VDW )=1357.769 E(ELEC)=-21193.331 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=24.724 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16708.423 grad(E)=0.599 E(BOND)=538.834 E(ANGL)=229.116 | | E(DIHE)=2248.992 E(IMPR)=79.267 E(VDW )=1359.044 E(ELEC)=-21195.192 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=24.749 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16708.605 grad(E)=0.799 E(BOND)=538.992 E(ANGL)=228.852 | | E(DIHE)=2249.040 E(IMPR)=79.439 E(VDW )=1359.774 E(ELEC)=-21196.232 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16709.665 grad(E)=1.020 E(BOND)=539.415 E(ANGL)=228.221 | | E(DIHE)=2249.062 E(IMPR)=79.673 E(VDW )=1361.782 E(ELEC)=-21199.344 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=24.783 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16709.683 grad(E)=0.899 E(BOND)=539.339 E(ANGL)=228.274 | | E(DIHE)=2249.058 E(IMPR)=79.560 E(VDW )=1361.549 E(ELEC)=-21198.989 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=24.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16710.750 grad(E)=0.700 E(BOND)=540.112 E(ANGL)=228.093 | | E(DIHE)=2249.052 E(IMPR)=79.393 E(VDW )=1363.457 E(ELEC)=-21202.338 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16710.750 grad(E)=0.693 E(BOND)=540.102 E(ANGL)=228.093 | | E(DIHE)=2249.052 E(IMPR)=79.389 E(VDW )=1363.439 E(ELEC)=-21202.307 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=24.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16711.639 grad(E)=0.564 E(BOND)=540.496 E(ANGL)=228.156 | | E(DIHE)=2249.085 E(IMPR)=79.256 E(VDW )=1364.571 E(ELEC)=-21204.617 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16711.800 grad(E)=0.813 E(BOND)=540.858 E(ANGL)=228.263 | | E(DIHE)=2249.108 E(IMPR)=79.387 E(VDW )=1365.309 E(ELEC)=-21206.102 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=24.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16712.675 grad(E)=0.803 E(BOND)=541.423 E(ANGL)=228.297 | | E(DIHE)=2249.063 E(IMPR)=79.434 E(VDW )=1367.199 E(ELEC)=-21209.399 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=24.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16712.700 grad(E)=0.679 E(BOND)=541.312 E(ANGL)=228.273 | | E(DIHE)=2249.069 E(IMPR)=79.332 E(VDW )=1366.926 E(ELEC)=-21208.929 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=24.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16713.662 grad(E)=0.504 E(BOND)=540.979 E(ANGL)=227.838 | | E(DIHE)=2249.130 E(IMPR)=79.211 E(VDW )=1368.124 E(ELEC)=-21210.251 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-16714.038 grad(E)=0.746 E(BOND)=540.847 E(ANGL)=227.504 | | E(DIHE)=2249.204 E(IMPR)=79.339 E(VDW )=1369.499 E(ELEC)=-21211.738 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=24.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16714.990 grad(E)=1.120 E(BOND)=540.562 E(ANGL)=227.284 | | E(DIHE)=2249.089 E(IMPR)=79.687 E(VDW )=1372.231 E(ELEC)=-21215.103 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16715.077 grad(E)=0.852 E(BOND)=540.570 E(ANGL)=227.293 | | E(DIHE)=2249.113 E(IMPR)=79.419 E(VDW )=1371.611 E(ELEC)=-21214.350 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=24.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16716.043 grad(E)=0.792 E(BOND)=540.592 E(ANGL)=227.417 | | E(DIHE)=2249.072 E(IMPR)=79.433 E(VDW )=1373.786 E(ELEC)=-21217.540 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=24.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16716.048 grad(E)=0.739 E(BOND)=540.576 E(ANGL)=227.399 | | E(DIHE)=2249.074 E(IMPR)=79.393 E(VDW )=1373.643 E(ELEC)=-21217.334 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=24.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16716.957 grad(E)=0.558 E(BOND)=540.639 E(ANGL)=227.479 | | E(DIHE)=2249.131 E(IMPR)=79.325 E(VDW )=1375.112 E(ELEC)=-21219.811 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=24.639 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16717.003 grad(E)=0.686 E(BOND)=540.705 E(ANGL)=227.531 | | E(DIHE)=2249.149 E(IMPR)=79.430 E(VDW )=1375.532 E(ELEC)=-21220.512 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=24.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.736 grad(E)=0.872 E(BOND)=540.463 E(ANGL)=227.237 | | E(DIHE)=2249.226 E(IMPR)=79.756 E(VDW )=1377.118 E(ELEC)=-21222.698 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=24.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16717.744 grad(E)=0.790 E(BOND)=540.470 E(ANGL)=227.255 | | E(DIHE)=2249.219 E(IMPR)=79.678 E(VDW )=1376.972 E(ELEC)=-21222.499 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=24.619 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16718.559 grad(E)=0.574 E(BOND)=540.107 E(ANGL)=226.931 | | E(DIHE)=2249.298 E(IMPR)=79.689 E(VDW )=1378.342 E(ELEC)=-21224.077 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=24.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16718.567 grad(E)=0.631 E(BOND)=540.085 E(ANGL)=226.907 | | E(DIHE)=2249.307 E(IMPR)=79.739 E(VDW )=1378.498 E(ELEC)=-21224.254 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=24.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.331 grad(E)=0.495 E(BOND)=539.794 E(ANGL)=226.770 | | E(DIHE)=2249.283 E(IMPR)=79.633 E(VDW )=1379.432 E(ELEC)=-21225.323 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=24.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.528 grad(E)=0.735 E(BOND)=539.683 E(ANGL)=226.730 | | E(DIHE)=2249.267 E(IMPR)=79.754 E(VDW )=1380.218 E(ELEC)=-21226.208 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=24.525 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16720.310 grad(E)=0.829 E(BOND)=540.012 E(ANGL)=226.730 | | E(DIHE)=2249.214 E(IMPR)=79.895 E(VDW )=1381.842 E(ELEC)=-21228.933 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=24.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16720.338 grad(E)=0.689 E(BOND)=539.931 E(ANGL)=226.711 | | E(DIHE)=2249.221 E(IMPR)=79.774 E(VDW )=1381.584 E(ELEC)=-21228.506 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=24.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16721.268 grad(E)=0.524 E(BOND)=540.436 E(ANGL)=226.679 | | E(DIHE)=2249.341 E(IMPR)=79.645 E(VDW )=1382.664 E(ELEC)=-21230.960 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16721.374 grad(E)=0.693 E(BOND)=540.770 E(ANGL)=226.728 | | E(DIHE)=2249.402 E(IMPR)=79.735 E(VDW )=1383.180 E(ELEC)=-21232.111 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=24.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16722.038 grad(E)=1.057 E(BOND)=541.282 E(ANGL)=226.592 | | E(DIHE)=2249.516 E(IMPR)=79.939 E(VDW )=1384.763 E(ELEC)=-21235.063 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=24.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16722.136 grad(E)=0.757 E(BOND)=541.096 E(ANGL)=226.596 | | E(DIHE)=2249.484 E(IMPR)=79.703 E(VDW )=1384.339 E(ELEC)=-21234.284 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=24.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16722.976 grad(E)=0.579 E(BOND)=541.161 E(ANGL)=226.426 | | E(DIHE)=2249.540 E(IMPR)=79.559 E(VDW )=1385.458 E(ELEC)=-21236.043 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=24.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16722.985 grad(E)=0.638 E(BOND)=541.189 E(ANGL)=226.420 | | E(DIHE)=2249.547 E(IMPR)=79.592 E(VDW )=1385.588 E(ELEC)=-21236.244 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=24.458 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16723.778 grad(E)=0.507 E(BOND)=541.212 E(ANGL)=226.082 | | E(DIHE)=2249.636 E(IMPR)=79.524 E(VDW )=1386.452 E(ELEC)=-21237.581 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=24.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16723.871 grad(E)=0.679 E(BOND)=541.302 E(ANGL)=225.967 | | E(DIHE)=2249.682 E(IMPR)=79.638 E(VDW )=1386.873 E(ELEC)=-21238.219 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16724.401 grad(E)=1.088 E(BOND)=541.761 E(ANGL)=225.528 | | E(DIHE)=2249.867 E(IMPR)=80.167 E(VDW )=1388.099 E(ELEC)=-21240.695 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=24.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-16724.503 grad(E)=0.752 E(BOND)=541.586 E(ANGL)=225.627 | | E(DIHE)=2249.813 E(IMPR)=79.838 E(VDW )=1387.743 E(ELEC)=-21239.986 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=24.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16725.300 grad(E)=0.510 E(BOND)=541.897 E(ANGL)=225.416 | | E(DIHE)=2249.943 E(IMPR)=79.773 E(VDW )=1388.665 E(ELEC)=-21241.877 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=24.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16725.359 grad(E)=0.628 E(BOND)=542.066 E(ANGL)=225.381 | | E(DIHE)=2249.991 E(IMPR)=79.864 E(VDW )=1388.996 E(ELEC)=-21242.543 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=24.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16726.105 grad(E)=0.575 E(BOND)=541.795 E(ANGL)=225.323 | | E(DIHE)=2250.008 E(IMPR)=79.750 E(VDW )=1389.881 E(ELEC)=-21243.782 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=24.524 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16726.147 grad(E)=0.722 E(BOND)=541.757 E(ANGL)=225.331 | | E(DIHE)=2250.014 E(IMPR)=79.822 E(VDW )=1390.150 E(ELEC)=-21244.152 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16726.889 grad(E)=0.606 E(BOND)=541.220 E(ANGL)=225.297 | | E(DIHE)=2249.944 E(IMPR)=79.561 E(VDW )=1391.340 E(ELEC)=-21245.252 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=24.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16726.891 grad(E)=0.573 E(BOND)=541.240 E(ANGL)=225.292 | | E(DIHE)=2249.947 E(IMPR)=79.551 E(VDW )=1391.273 E(ELEC)=-21245.191 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=24.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.579 grad(E)=0.409 E(BOND)=540.829 E(ANGL)=224.951 | | E(DIHE)=2249.887 E(IMPR)=79.517 E(VDW )=1391.949 E(ELEC)=-21245.776 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=24.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.771 grad(E)=0.568 E(BOND)=540.614 E(ANGL)=224.743 | | E(DIHE)=2249.839 E(IMPR)=79.636 E(VDW )=1392.550 E(ELEC)=-21246.282 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=24.658 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-16728.308 grad(E)=1.039 E(BOND)=540.425 E(ANGL)=224.880 | | E(DIHE)=2249.812 E(IMPR)=79.873 E(VDW )=1393.892 E(ELEC)=-21248.450 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=24.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16728.400 grad(E)=0.739 E(BOND)=540.428 E(ANGL)=224.812 | | E(DIHE)=2249.818 E(IMPR)=79.657 E(VDW )=1393.518 E(ELEC)=-21247.854 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=24.718 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16729.000 grad(E)=0.619 E(BOND)=540.464 E(ANGL)=225.122 | | E(DIHE)=2249.767 E(IMPR)=79.576 E(VDW )=1394.540 E(ELEC)=-21249.735 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=24.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16729.001 grad(E)=0.593 E(BOND)=540.457 E(ANGL)=225.105 | | E(DIHE)=2249.769 E(IMPR)=79.562 E(VDW )=1394.495 E(ELEC)=-21249.654 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16729.586 grad(E)=0.439 E(BOND)=540.429 E(ANGL)=225.241 | | E(DIHE)=2249.719 E(IMPR)=79.524 E(VDW )=1395.057 E(ELEC)=-21250.774 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=24.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-16729.774 grad(E)=0.632 E(BOND)=540.504 E(ANGL)=225.433 | | E(DIHE)=2249.673 E(IMPR)=79.688 E(VDW )=1395.610 E(ELEC)=-21251.857 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16730.275 grad(E)=0.903 E(BOND)=540.612 E(ANGL)=225.452 | | E(DIHE)=2249.652 E(IMPR)=79.870 E(VDW )=1396.669 E(ELEC)=-21253.634 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=24.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16730.345 grad(E)=0.652 E(BOND)=540.548 E(ANGL)=225.424 | | E(DIHE)=2249.656 E(IMPR)=79.690 E(VDW )=1396.391 E(ELEC)=-21253.174 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=24.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.001 grad(E)=0.513 E(BOND)=540.637 E(ANGL)=225.175 | | E(DIHE)=2249.673 E(IMPR)=79.650 E(VDW )=1397.142 E(ELEC)=-21254.389 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=24.787 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.016 grad(E)=0.587 E(BOND)=540.675 E(ANGL)=225.146 | | E(DIHE)=2249.677 E(IMPR)=79.701 E(VDW )=1397.274 E(ELEC)=-21254.598 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=24.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.662 grad(E)=0.525 E(BOND)=540.937 E(ANGL)=225.049 | | E(DIHE)=2249.777 E(IMPR)=79.583 E(VDW )=1397.941 E(ELEC)=-21256.070 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=24.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16731.686 grad(E)=0.629 E(BOND)=541.030 E(ANGL)=225.047 | | E(DIHE)=2249.801 E(IMPR)=79.625 E(VDW )=1398.099 E(ELEC)=-21256.412 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=24.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16732.200 grad(E)=0.698 E(BOND)=541.580 E(ANGL)=225.147 | | E(DIHE)=2249.844 E(IMPR)=79.677 E(VDW )=1398.926 E(ELEC)=-21258.490 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16732.229 grad(E)=0.559 E(BOND)=541.453 E(ANGL)=225.113 | | E(DIHE)=2249.835 E(IMPR)=79.584 E(VDW )=1398.769 E(ELEC)=-21258.100 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=24.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16732.813 grad(E)=0.439 E(BOND)=541.620 E(ANGL)=225.123 | | E(DIHE)=2249.906 E(IMPR)=79.448 E(VDW )=1399.284 E(ELEC)=-21259.278 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16732.900 grad(E)=0.598 E(BOND)=541.787 E(ANGL)=225.172 | | E(DIHE)=2249.948 E(IMPR)=79.484 E(VDW )=1399.577 E(ELEC)=-21259.936 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16733.183 grad(E)=1.027 E(BOND)=541.750 E(ANGL)=225.025 | | E(DIHE)=2250.075 E(IMPR)=79.611 E(VDW )=1400.450 E(ELEC)=-21261.136 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=24.699 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16733.325 grad(E)=0.622 E(BOND)=541.730 E(ANGL)=225.057 | | E(DIHE)=2250.027 E(IMPR)=79.382 E(VDW )=1400.127 E(ELEC)=-21260.698 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=24.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16733.894 grad(E)=0.427 E(BOND)=541.446 E(ANGL)=224.807 | | E(DIHE)=2250.086 E(IMPR)=79.238 E(VDW )=1400.679 E(ELEC)=-21261.203 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=24.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16733.969 grad(E)=0.550 E(BOND)=541.357 E(ANGL)=224.714 | | E(DIHE)=2250.117 E(IMPR)=79.280 E(VDW )=1400.968 E(ELEC)=-21261.462 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=24.720 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.564 grad(E)=0.469 E(BOND)=541.193 E(ANGL)=224.585 | | E(DIHE)=2250.183 E(IMPR)=78.995 E(VDW )=1401.706 E(ELEC)=-21262.290 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=24.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16734.591 grad(E)=0.567 E(BOND)=541.182 E(ANGL)=224.570 | | E(DIHE)=2250.202 E(IMPR)=78.994 E(VDW )=1401.904 E(ELEC)=-21262.508 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=24.751 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16735.111 grad(E)=0.741 E(BOND)=541.338 E(ANGL)=224.652 | | E(DIHE)=2250.177 E(IMPR)=78.944 E(VDW )=1402.819 E(ELEC)=-21264.118 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16735.125 grad(E)=0.633 E(BOND)=541.297 E(ANGL)=224.628 | | E(DIHE)=2250.180 E(IMPR)=78.897 E(VDW )=1402.689 E(ELEC)=-21263.891 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.645 grad(E)=0.513 E(BOND)=541.544 E(ANGL)=224.741 | | E(DIHE)=2250.182 E(IMPR)=78.795 E(VDW )=1403.444 E(ELEC)=-21265.446 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=24.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16735.645 grad(E)=0.501 E(BOND)=541.534 E(ANGL)=224.736 | | E(DIHE)=2250.182 E(IMPR)=78.789 E(VDW )=1403.423 E(ELEC)=-21265.404 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=24.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.114 grad(E)=0.402 E(BOND)=541.405 E(ANGL)=224.644 | | E(DIHE)=2250.225 E(IMPR)=78.678 E(VDW )=1403.862 E(ELEC)=-21266.049 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=24.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16736.212 grad(E)=0.573 E(BOND)=541.384 E(ANGL)=224.621 | | E(DIHE)=2250.256 E(IMPR)=78.710 E(VDW )=1404.177 E(ELEC)=-21266.505 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=24.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16736.589 grad(E)=0.778 E(BOND)=541.260 E(ANGL)=224.413 | | E(DIHE)=2250.332 E(IMPR)=78.794 E(VDW )=1404.876 E(ELEC)=-21267.431 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=24.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-16736.637 grad(E)=0.566 E(BOND)=541.267 E(ANGL)=224.449 | | E(DIHE)=2250.312 E(IMPR)=78.674 E(VDW )=1404.699 E(ELEC)=-21267.199 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.117 grad(E)=0.458 E(BOND)=541.251 E(ANGL)=224.278 | | E(DIHE)=2250.380 E(IMPR)=78.590 E(VDW )=1405.169 E(ELEC)=-21267.937 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=24.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16737.148 grad(E)=0.564 E(BOND)=541.279 E(ANGL)=224.243 | | E(DIHE)=2250.403 E(IMPR)=78.629 E(VDW )=1405.326 E(ELEC)=-21268.179 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.489 grad(E)=0.691 E(BOND)=541.598 E(ANGL)=224.200 | | E(DIHE)=2250.458 E(IMPR)=78.695 E(VDW )=1405.833 E(ELEC)=-21269.482 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=24.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16737.531 grad(E)=0.504 E(BOND)=541.498 E(ANGL)=224.198 | | E(DIHE)=2250.444 E(IMPR)=78.588 E(VDW )=1405.705 E(ELEC)=-21269.158 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.972 grad(E)=0.366 E(BOND)=541.713 E(ANGL)=224.195 | | E(DIHE)=2250.448 E(IMPR)=78.534 E(VDW )=1405.952 E(ELEC)=-21270.086 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=24.987 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.092 grad(E)=0.506 E(BOND)=541.978 E(ANGL)=224.241 | | E(DIHE)=2250.454 E(IMPR)=78.604 E(VDW )=1406.170 E(ELEC)=-21270.883 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=25.029 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16738.427 grad(E)=0.795 E(BOND)=542.166 E(ANGL)=224.289 | | E(DIHE)=2250.554 E(IMPR)=78.653 E(VDW )=1406.490 E(ELEC)=-21271.979 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=25.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16738.488 grad(E)=0.562 E(BOND)=542.084 E(ANGL)=224.256 | | E(DIHE)=2250.525 E(IMPR)=78.538 E(VDW )=1406.398 E(ELEC)=-21271.671 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=25.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.929 grad(E)=0.438 E(BOND)=542.061 E(ANGL)=224.166 | | E(DIHE)=2250.563 E(IMPR)=78.468 E(VDW )=1406.570 E(ELEC)=-21272.114 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=25.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16738.936 grad(E)=0.489 E(BOND)=542.069 E(ANGL)=224.161 | | E(DIHE)=2250.568 E(IMPR)=78.490 E(VDW )=1406.593 E(ELEC)=-21272.172 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=25.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.381 grad(E)=0.374 E(BOND)=542.040 E(ANGL)=224.069 | | E(DIHE)=2250.523 E(IMPR)=78.499 E(VDW )=1406.690 E(ELEC)=-21272.494 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16739.457 grad(E)=0.504 E(BOND)=542.079 E(ANGL)=224.046 | | E(DIHE)=2250.498 E(IMPR)=78.601 E(VDW )=1406.753 E(ELEC)=-21272.688 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=25.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16739.750 grad(E)=0.849 E(BOND)=542.154 E(ANGL)=224.242 | | E(DIHE)=2250.469 E(IMPR)=78.785 E(VDW )=1406.795 E(ELEC)=-21273.367 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=24.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16739.820 grad(E)=0.576 E(BOND)=542.103 E(ANGL)=224.165 | | E(DIHE)=2250.477 E(IMPR)=78.622 E(VDW )=1406.780 E(ELEC)=-21273.162 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=24.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16740.223 grad(E)=0.419 E(BOND)=542.109 E(ANGL)=224.388 | | E(DIHE)=2250.472 E(IMPR)=78.460 E(VDW )=1406.796 E(ELEC)=-21273.589 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16740.228 grad(E)=0.462 E(BOND)=542.120 E(ANGL)=224.423 | | E(DIHE)=2250.472 E(IMPR)=78.467 E(VDW )=1406.799 E(ELEC)=-21273.642 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=24.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16740.614 grad(E)=0.355 E(BOND)=541.928 E(ANGL)=224.482 | | E(DIHE)=2250.443 E(IMPR)=78.409 E(VDW )=1406.755 E(ELEC)=-21273.720 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-16740.726 grad(E)=0.511 E(BOND)=541.823 E(ANGL)=224.576 | | E(DIHE)=2250.419 E(IMPR)=78.470 E(VDW )=1406.720 E(ELEC)=-21273.787 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=24.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16741.017 grad(E)=0.685 E(BOND)=541.576 E(ANGL)=224.604 | | E(DIHE)=2250.329 E(IMPR)=78.603 E(VDW )=1406.583 E(ELEC)=-21273.708 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=24.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16741.077 grad(E)=0.468 E(BOND)=541.621 E(ANGL)=224.581 | | E(DIHE)=2250.355 E(IMPR)=78.465 E(VDW )=1406.621 E(ELEC)=-21273.732 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=24.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16741.470 grad(E)=0.346 E(BOND)=541.536 E(ANGL)=224.467 | | E(DIHE)=2250.336 E(IMPR)=78.347 E(VDW )=1406.530 E(ELEC)=-21273.674 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=24.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.521 grad(E)=0.453 E(BOND)=541.537 E(ANGL)=224.437 | | E(DIHE)=2250.328 E(IMPR)=78.355 E(VDW )=1406.487 E(ELEC)=-21273.643 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=24.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16741.723 grad(E)=0.785 E(BOND)=541.721 E(ANGL)=224.327 | | E(DIHE)=2250.388 E(IMPR)=78.535 E(VDW )=1406.366 E(ELEC)=-21274.002 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16741.793 grad(E)=0.506 E(BOND)=541.639 E(ANGL)=224.351 | | E(DIHE)=2250.367 E(IMPR)=78.373 E(VDW )=1406.405 E(ELEC)=-21273.882 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=24.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16742.141 grad(E)=0.344 E(BOND)=541.818 E(ANGL)=224.286 | | E(DIHE)=2250.402 E(IMPR)=78.366 E(VDW )=1406.346 E(ELEC)=-21274.293 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=24.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16742.171 grad(E)=0.425 E(BOND)=541.916 E(ANGL)=224.279 | | E(DIHE)=2250.417 E(IMPR)=78.418 E(VDW )=1406.324 E(ELEC)=-21274.452 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=24.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16742.483 grad(E)=0.424 E(BOND)=542.013 E(ANGL)=224.255 | | E(DIHE)=2250.429 E(IMPR)=78.365 E(VDW )=1406.250 E(ELEC)=-21274.735 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=24.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16742.491 grad(E)=0.496 E(BOND)=542.042 E(ANGL)=224.257 | | E(DIHE)=2250.432 E(IMPR)=78.388 E(VDW )=1406.236 E(ELEC)=-21274.789 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=24.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16742.798 grad(E)=0.453 E(BOND)=542.124 E(ANGL)=224.280 | | E(DIHE)=2250.406 E(IMPR)=78.200 E(VDW )=1406.167 E(ELEC)=-21274.951 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16742.799 grad(E)=0.436 E(BOND)=542.118 E(ANGL)=224.278 | | E(DIHE)=2250.407 E(IMPR)=78.200 E(VDW )=1406.170 E(ELEC)=-21274.945 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=24.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.124 grad(E)=0.332 E(BOND)=542.138 E(ANGL)=224.235 | | E(DIHE)=2250.343 E(IMPR)=78.100 E(VDW )=1406.127 E(ELEC)=-21275.067 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=24.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16743.159 grad(E)=0.433 E(BOND)=542.173 E(ANGL)=224.232 | | E(DIHE)=2250.314 E(IMPR)=78.119 E(VDW )=1406.109 E(ELEC)=-21275.121 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=24.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16743.469 grad(E)=0.512 E(BOND)=542.366 E(ANGL)=224.215 | | E(DIHE)=2250.397 E(IMPR)=78.066 E(VDW )=1406.013 E(ELEC)=-21275.571 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=24.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.473 grad(E)=0.465 E(BOND)=542.341 E(ANGL)=224.212 | | E(DIHE)=2250.389 E(IMPR)=78.051 E(VDW )=1406.021 E(ELEC)=-21275.530 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=24.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.790 grad(E)=0.420 E(BOND)=542.562 E(ANGL)=224.153 | | E(DIHE)=2250.428 E(IMPR)=78.127 E(VDW )=1405.915 E(ELEC)=-21276.037 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.790 grad(E)=0.424 E(BOND)=542.565 E(ANGL)=224.153 | | E(DIHE)=2250.428 E(IMPR)=78.130 E(VDW )=1405.914 E(ELEC)=-21276.042 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=24.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16744.078 grad(E)=0.450 E(BOND)=542.604 E(ANGL)=223.963 | | E(DIHE)=2250.434 E(IMPR)=78.316 E(VDW )=1405.788 E(ELEC)=-21276.253 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=24.875 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16744.080 grad(E)=0.486 E(BOND)=542.612 E(ANGL)=223.949 | | E(DIHE)=2250.435 E(IMPR)=78.346 E(VDW )=1405.778 E(ELEC)=-21276.271 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=24.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16744.331 grad(E)=0.430 E(BOND)=542.526 E(ANGL)=223.741 | | E(DIHE)=2250.477 E(IMPR)=78.432 E(VDW )=1405.603 E(ELEC)=-21276.171 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=24.891 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16744.336 grad(E)=0.380 E(BOND)=542.529 E(ANGL)=223.761 | | E(DIHE)=2250.472 E(IMPR)=78.399 E(VDW )=1405.624 E(ELEC)=-21276.184 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.255 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.265 E(NOE)= 3.504 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.445 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.235 E(NOE)= 2.763 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.529 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.209 E(NOE)= 2.194 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.255 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.265 E(NOE)= 3.504 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.589 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 28 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.170 E(NOE)= 1.452 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.921 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.131 E(NOE)= 0.855 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.021 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.191 E(NOE)= 1.830 ========== spectrum 1 restraint 105 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.445 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.235 E(NOE)= 2.763 ========== spectrum 1 restraint 279 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.123 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.123 E(NOE)= 0.762 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.483 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.133 E(NOE)= 0.890 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.967 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.177 E(NOE)= 1.567 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.410 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.180 E(NOE)= 1.617 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.529 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.209 E(NOE)= 2.194 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 12 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 12 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.193901E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.839 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.838871 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 CA | 5 C ) 1.460 1.516 -0.056 0.778 250.000 ( 5 C | 6 N ) 1.263 1.329 -0.066 1.079 250.000 ( 8 N | 8 CA ) 1.403 1.458 -0.055 0.750 250.000 ( 36 N | 36 CA ) 1.397 1.458 -0.061 0.941 250.000 ( 56 CA | 56 C ) 1.467 1.525 -0.058 0.848 250.000 ( 56 C | 57 N ) 1.249 1.329 -0.080 1.585 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186472E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HN | 6 N | 6 CA ) 126.049 119.237 6.812 0.707 50.000 ( 5 C | 6 N | 6 HN ) 110.432 119.249 -8.817 1.184 50.000 ( 11 CE | 11 NZ | 11 HZ1 ) 115.308 109.469 5.838 0.519 50.000 ( 15 N | 15 CA | 15 HA ) 102.835 108.051 -5.216 0.414 50.000 ( 22 N | 22 CA | 22 C ) 106.004 111.140 -5.136 2.009 250.000 ( 46 CB | 46 OG | 46 HG ) 104.175 109.497 -5.322 0.431 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.403 120.002 -6.599 0.663 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.323 120.002 -5.678 0.491 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.585 109.283 -5.698 0.494 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.145 120.002 -5.856 0.522 50.000 ( 56 C | 57 N | 57 HN ) 112.548 119.249 -6.701 0.684 50.000 ( 63 N | 63 CA | 63 C ) 105.316 111.140 -5.823 2.582 250.000 ( 66 N | 66 CA | 66 C ) 106.154 112.500 -6.346 3.067 250.000 ( 68 N | 68 CA | 68 HA ) 100.737 108.051 -7.313 0.815 50.000 ( 68 HA | 68 CA | 68 C ) 101.557 108.991 -7.435 0.842 50.000 ( 68 CB | 68 CA | 68 C ) 116.573 110.109 6.464 3.182 250.000 ( 71 CB | 71 CA | 71 C ) 114.721 109.075 5.646 2.428 250.000 ( 83 CA | 83 CB | 83 HB1 ) 102.721 109.283 -6.562 0.656 50.000 ( 83 CA | 83 CB | 83 HB2 ) 115.062 109.283 5.779 0.509 50.000 ( 88 N | 88 CA | 88 C ) 103.010 111.140 -8.130 5.033 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.605 120.002 -5.396 0.444 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.115 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11470 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 174.598 180.000 5.402 0.889 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 170.246 180.000 9.754 2.898 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.861 180.000 -8.139 2.018 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.784 180.000 8.216 2.056 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.003 180.000 5.997 1.095 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.292 180.000 -7.708 1.810 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 172.661 180.000 7.339 1.641 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.996 180.000 -5.004 0.763 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.589 180.000 -7.411 1.673 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.172 180.000 -7.828 1.867 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 171.992 180.000 8.008 1.954 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.399 180.000 -11.601 4.100 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -170.011 180.000 -9.989 3.039 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -165.682 180.000 -14.318 6.245 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.459 180.000 8.541 2.222 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 173.560 180.000 6.440 1.263 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.965 180.000 5.035 0.772 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -169.879 180.000 -10.121 3.120 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -172.670 180.000 -7.330 1.637 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.998 180.000 7.002 1.493 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.523 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.52316 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4704 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4704 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 177979 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3629.151 grad(E)=2.609 E(BOND)=56.295 E(ANGL)=185.421 | | E(DIHE)=450.094 E(IMPR)=78.399 E(VDW )=-495.476 E(ELEC)=-3934.948 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=24.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4704 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_12.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= 4704 current= 0 HEAP: maximum use= 2420036 current use= 822672 X-PLOR: total CPU time= 1037.5000 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:40:31 28-Dec-04