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 10:24:09 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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/9a/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 01:57:53 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/9a/analyzed_input/analyzed_16.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2623.41 COOR>REMARK E-NOE_restraints: 30.9763 COOR>REMARK E-CDIH_restraints: 3.4805 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.182181E-02 COOR>REMARK RMS-CDIH_restraints: 0.629864 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 2 5 10 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 08:58:49 created by user: COOR>ATOM 1 HA MET 1 2.485 -0.986 -1.397 1.00 0.00 COOR>ATOM 2 CB MET 1 1.135 0.342 -2.405 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:33:05 $ X-PLOR>!$RCSfile: waterrefine16.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.666000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.039000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.956000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.901000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 29.009000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.076000 X-PLOR>evaluate ($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= 1788(MAXA= 36000) NBOND= 1775(MAXB= 36000) NTHETA= 3101(MAXT= 36000) NGRP= 141(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= 2436(MAXA= 36000) NBOND= 2207(MAXB= 36000) NTHETA= 3317(MAXT= 36000) NGRP= 357(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= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(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= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(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= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(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= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(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= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(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= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(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= 1971(MAXA= 36000) NBOND= 1897(MAXB= 36000) NTHETA= 3162(MAXT= 36000) NGRP= 202(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= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(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= 2139(MAXA= 36000) NBOND= 2009(MAXB= 36000) NTHETA= 3218(MAXT= 36000) NGRP= 258(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= 2787(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 474(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= 2172(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 269(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= 2820(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 485(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= 2172(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 269(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= 2820(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 485(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= 2172(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 269(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= 2820(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 485(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= 2178(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 3231(MAXT= 36000) NGRP= 271(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= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(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= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(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= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(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= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(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= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(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= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3624(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 753(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3639(MAXA= 36000) NBOND= 3009(MAXB= 36000) NTHETA= 3718(MAXT= 36000) NGRP= 758(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= 3027(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3514(MAXT= 36000) NGRP= 554(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= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(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= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(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= 4131(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3660(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 765(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= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 3861(MAXA= 36000) NBOND= 3157(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 832(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= 4509(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1048(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= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(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= 4929(MAXA= 36000) NBOND= 3869(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 1188(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= 4305(MAXA= 36000) NBOND= 3453(MAXB= 36000) NTHETA= 3940(MAXT= 36000) NGRP= 980(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= 4953(MAXA= 36000) NBOND= 3885(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 1196(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= 4434(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1023(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= 5082(MAXA= 36000) NBOND= 3971(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 1239(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= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5235(MAXA= 36000) NBOND= 4073(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1290(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= 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= 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= 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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(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 4617 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/9a/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 3.050 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 3 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 1 atoms have been selected out of 4617 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4617 SELRPN: 2 atoms have been selected out of 4617 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4617 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 4617 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4617 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4617 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4617 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 2940 atoms have been selected out of 4617 SELRPN: 2940 atoms have been selected out of 4617 SELRPN: 2940 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4617 SELRPN: 1677 atoms have been selected out of 4617 SELRPN: 1677 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 8820 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4287 interactions(1-4) and 8050 GB exclusions NBONDS: found 452897 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8197.284 grad(E)=16.888 E(BOND)=226.663 E(ANGL)=354.434 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=883.381 E(ELEC)=-10399.467 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8283.472 grad(E)=15.816 E(BOND)=232.292 E(ANGL)=362.543 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=874.592 E(ELEC)=-10490.603 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8379.016 grad(E)=15.642 E(BOND)=302.006 E(ANGL)=460.626 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=852.482 E(ELEC)=-10731.835 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8518.125 grad(E)=14.899 E(BOND)=405.377 E(ANGL)=397.899 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=835.970 E(ELEC)=-10895.075 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8577.676 grad(E)=15.131 E(BOND)=597.326 E(ANGL)=360.893 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=818.230 E(ELEC)=-11091.830 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8774.988 grad(E)=14.875 E(BOND)=632.621 E(ANGL)=363.890 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=822.256 E(ELEC)=-11331.459 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8899.646 grad(E)=16.118 E(BOND)=889.745 E(ANGL)=384.159 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=842.385 E(ELEC)=-11753.639 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9208.756 grad(E)=17.974 E(BOND)=786.151 E(ANGL)=433.024 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=896.694 E(ELEC)=-12062.330 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9209.319 grad(E)=17.714 E(BOND)=785.531 E(ANGL)=423.931 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=893.441 E(ELEC)=-12049.926 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9554.342 grad(E)=16.249 E(BOND)=747.929 E(ANGL)=411.557 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=940.178 E(ELEC)=-12391.711 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9554.353 grad(E)=16.229 E(BOND)=747.508 E(ANGL)=410.566 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=939.786 E(ELEC)=-12389.917 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9685.085 grad(E)=15.443 E(BOND)=526.365 E(ANGL)=395.274 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=931.982 E(ELEC)=-12276.411 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9692.389 grad(E)=14.926 E(BOND)=555.831 E(ANGL)=378.885 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=933.031 E(ELEC)=-12297.841 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9753.763 grad(E)=14.582 E(BOND)=481.639 E(ANGL)=364.114 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=931.446 E(ELEC)=-12268.666 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9767.208 grad(E)=14.825 E(BOND)=442.453 E(ANGL)=369.217 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=930.663 E(ELEC)=-12247.245 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9818.907 grad(E)=15.023 E(BOND)=384.878 E(ANGL)=431.932 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=917.198 E(ELEC)=-12290.620 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9820.641 grad(E)=14.811 E(BOND)=391.757 E(ANGL)=414.860 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=919.029 E(ELEC)=-12283.992 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9903.451 grad(E)=14.692 E(BOND)=355.263 E(ANGL)=408.935 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=910.733 E(ELEC)=-12316.086 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9978.822 grad(E)=15.361 E(BOND)=361.665 E(ANGL)=405.256 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=902.712 E(ELEC)=-12386.159 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10166.159 grad(E)=15.466 E(BOND)=468.972 E(ANGL)=390.017 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=875.634 E(ELEC)=-12638.485 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10172.742 grad(E)=15.870 E(BOND)=510.972 E(ANGL)=401.955 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=872.841 E(ELEC)=-12696.214 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453135 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10191.317 grad(E)=16.504 E(BOND)=836.149 E(ANGL)=427.917 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=841.516 E(ELEC)=-13034.604 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10275.769 grad(E)=14.627 E(BOND)=642.261 E(ANGL)=366.935 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=852.793 E(ELEC)=-12875.462 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10309.759 grad(E)=14.502 E(BOND)=593.474 E(ANGL)=365.030 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=849.750 E(ELEC)=-12855.716 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10340.732 grad(E)=14.784 E(BOND)=521.250 E(ANGL)=369.155 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=843.877 E(ELEC)=-12812.718 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10381.963 grad(E)=15.304 E(BOND)=483.371 E(ANGL)=417.962 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=851.143 E(ELEC)=-12872.144 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10388.966 grad(E)=14.798 E(BOND)=489.941 E(ANGL)=390.696 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=848.617 E(ELEC)=-12855.923 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10447.386 grad(E)=14.811 E(BOND)=472.942 E(ANGL)=401.276 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=861.920 E(ELEC)=-12921.229 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10456.770 grad(E)=15.101 E(BOND)=479.793 E(ANGL)=415.125 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=873.306 E(ELEC)=-12962.698 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10501.008 grad(E)=14.959 E(BOND)=446.876 E(ANGL)=376.569 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=883.291 E(ELEC)=-12945.448 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10506.360 grad(E)=14.613 E(BOND)=452.354 E(ANGL)=372.828 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=880.455 E(ELEC)=-12949.702 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10542.248 grad(E)=14.500 E(BOND)=459.192 E(ANGL)=369.991 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=884.006 E(ELEC)=-12993.142 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10599.167 grad(E)=14.939 E(BOND)=537.005 E(ANGL)=388.782 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=904.114 E(ELEC)=-13166.771 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10634.644 grad(E)=15.781 E(BOND)=653.915 E(ANGL)=403.476 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=927.606 E(ELEC)=-13357.345 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10657.198 grad(E)=14.819 E(BOND)=592.664 E(ANGL)=378.134 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=915.648 E(ELEC)=-13281.350 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10742.067 grad(E)=14.533 E(BOND)=535.509 E(ANGL)=370.261 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=932.591 E(ELEC)=-13318.133 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10783.164 grad(E)=14.844 E(BOND)=507.939 E(ANGL)=375.863 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=963.170 E(ELEC)=-13367.840 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453861 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-10755.728 grad(E)=17.035 E(BOND)=500.488 E(ANGL)=528.420 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=1007.737 E(ELEC)=-13530.078 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-10842.959 grad(E)=14.662 E(BOND)=487.081 E(ANGL)=397.338 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=979.810 E(ELEC)=-13444.893 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10883.522 grad(E)=14.440 E(BOND)=450.530 E(ANGL)=381.660 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=993.490 E(ELEC)=-13446.907 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | 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 | ------------------------------------------------------------------------------- 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 4617 X-PLOR> vector do (refx=x) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4617 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4617 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4617 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4617 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4617 SELRPN: 0 atoms have been selected out of 4617 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13851 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12337 exclusions, 4287 interactions(1-4) and 8050 GB exclusions NBONDS: found 453869 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 =-10883.522 grad(E)=14.440 E(BOND)=450.530 E(ANGL)=381.660 | | E(DIHE)=691.030 E(IMPR)=12.218 E(VDW )=993.490 E(ELEC)=-13446.907 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10897.789 grad(E)=14.094 E(BOND)=440.261 E(ANGL)=379.925 | | E(DIHE)=691.001 E(IMPR)=12.325 E(VDW )=991.708 E(ELEC)=-13447.355 | | E(HARM)=0.001 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=30.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11010.602 grad(E)=11.097 E(BOND)=361.850 E(ANGL)=365.492 | | E(DIHE)=690.739 E(IMPR)=13.337 E(VDW )=975.929 E(ELEC)=-13451.391 | | E(HARM)=0.062 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=30.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11184.692 grad(E)=6.833 E(BOND)=286.727 E(ANGL)=331.429 | | E(DIHE)=689.842 E(IMPR)=17.597 E(VDW )=923.866 E(ELEC)=-13465.596 | | E(HARM)=1.081 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11298.471 grad(E)=5.196 E(BOND)=268.933 E(ANGL)=300.662 | | E(DIHE)=688.732 E(IMPR)=21.982 E(VDW )=878.842 E(ELEC)=-13486.091 | | E(HARM)=1.648 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=25.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11399.091 grad(E)=7.431 E(BOND)=333.188 E(ANGL)=258.094 | | E(DIHE)=686.387 E(IMPR)=33.613 E(VDW )=794.383 E(ELEC)=-13530.515 | | E(HARM)=4.447 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=19.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11558.829 grad(E)=7.439 E(BOND)=361.889 E(ANGL)=202.380 | | E(DIHE)=683.648 E(IMPR)=98.954 E(VDW )=685.190 E(ELEC)=-13619.279 | | E(HARM)=12.942 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=10.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11559.932 grad(E)=6.614 E(BOND)=344.662 E(ANGL)=202.845 | | E(DIHE)=683.934 E(IMPR)=95.411 E(VDW )=695.360 E(ELEC)=-13609.485 | | E(HARM)=11.652 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=11.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11697.067 grad(E)=5.986 E(BOND)=339.852 E(ANGL)=205.027 | | E(DIHE)=680.953 E(IMPR)=96.766 E(VDW )=623.341 E(ELEC)=-13677.333 | | E(HARM)=22.058 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11698.577 grad(E)=5.413 E(BOND)=329.176 E(ANGL)=203.009 | | E(DIHE)=681.224 E(IMPR)=96.422 E(VDW )=629.287 E(ELEC)=-13670.963 | | E(HARM)=20.856 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11795.693 grad(E)=4.796 E(BOND)=308.619 E(ANGL)=195.229 | | E(DIHE)=679.091 E(IMPR)=91.786 E(VDW )=595.756 E(ELEC)=-13703.123 | | E(HARM)=28.036 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=5.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-11798.348 grad(E)=5.492 E(BOND)=316.476 E(ANGL)=196.381 | | E(DIHE)=678.689 E(IMPR)=91.313 E(VDW )=589.831 E(ELEC)=-13709.319 | | E(HARM)=29.694 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11893.663 grad(E)=5.094 E(BOND)=292.514 E(ANGL)=191.476 | | E(DIHE)=676.809 E(IMPR)=85.017 E(VDW )=566.590 E(ELEC)=-13752.802 | | E(HARM)=40.040 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11893.686 grad(E)=5.154 E(BOND)=293.219 E(ANGL)=191.648 | | E(DIHE)=676.780 E(IMPR)=84.977 E(VDW )=566.256 E(ELEC)=-13753.492 | | E(HARM)=40.235 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=4.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11956.143 grad(E)=6.034 E(BOND)=301.535 E(ANGL)=185.723 | | E(DIHE)=674.755 E(IMPR)=86.545 E(VDW )=538.767 E(ELEC)=-13801.486 | | E(HARM)=51.725 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11964.266 grad(E)=4.335 E(BOND)=279.573 E(ANGL)=184.328 | | E(DIHE)=675.250 E(IMPR)=85.774 E(VDW )=545.351 E(ELEC)=-13789.400 | | E(HARM)=48.530 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12026.667 grad(E)=3.114 E(BOND)=268.216 E(ANGL)=184.108 | | E(DIHE)=673.679 E(IMPR)=87.444 E(VDW )=528.975 E(ELEC)=-13834.084 | | E(HARM)=58.943 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12031.436 grad(E)=3.862 E(BOND)=276.103 E(ANGL)=187.846 | | E(DIHE)=673.145 E(IMPR)=88.686 E(VDW )=523.584 E(ELEC)=-13850.249 | | E(HARM)=63.237 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12095.160 grad(E)=3.088 E(BOND)=273.309 E(ANGL)=184.277 | | E(DIHE)=671.851 E(IMPR)=91.828 E(VDW )=509.420 E(ELEC)=-13908.615 | | E(HARM)=75.310 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=5.699 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12097.247 grad(E)=3.677 E(BOND)=281.482 E(ANGL)=185.378 | | E(DIHE)=671.594 E(IMPR)=92.685 E(VDW )=506.670 E(ELEC)=-13921.211 | | E(HARM)=78.216 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12152.626 grad(E)=3.866 E(BOND)=296.105 E(ANGL)=196.622 | | E(DIHE)=669.773 E(IMPR)=95.646 E(VDW )=489.865 E(ELEC)=-14009.037 | | E(HARM)=98.756 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12152.815 grad(E)=3.650 E(BOND)=293.025 E(ANGL)=195.384 | | E(DIHE)=669.866 E(IMPR)=95.442 E(VDW )=490.666 E(ELEC)=-14004.216 | | E(HARM)=97.513 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12206.880 grad(E)=3.578 E(BOND)=299.486 E(ANGL)=193.212 | | E(DIHE)=668.009 E(IMPR)=97.146 E(VDW )=480.212 E(ELEC)=-14072.795 | | E(HARM)=118.114 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12206.910 grad(E)=3.494 E(BOND)=298.394 E(ANGL)=193.066 | | E(DIHE)=668.050 E(IMPR)=97.096 E(VDW )=480.407 E(ELEC)=-14071.232 | | E(HARM)=117.600 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=7.538 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12263.667 grad(E)=3.174 E(BOND)=304.215 E(ANGL)=179.734 | | E(DIHE)=666.783 E(IMPR)=95.697 E(VDW )=476.758 E(ELEC)=-14132.889 | | E(HARM)=135.215 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12264.847 grad(E)=3.663 E(BOND)=310.412 E(ANGL)=179.703 | | E(DIHE)=666.582 E(IMPR)=95.593 E(VDW )=476.420 E(ELEC)=-14143.133 | | E(HARM)=138.448 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12310.117 grad(E)=4.262 E(BOND)=313.616 E(ANGL)=185.164 | | E(DIHE)=665.535 E(IMPR)=94.699 E(VDW )=473.841 E(ELEC)=-14218.625 | | E(HARM)=165.492 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-12312.612 grad(E)=3.422 E(BOND)=305.143 E(ANGL)=182.179 | | E(DIHE)=665.720 E(IMPR)=94.753 E(VDW )=473.994 E(ELEC)=-14204.639 | | E(HARM)=160.106 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=8.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12351.415 grad(E)=2.912 E(BOND)=291.636 E(ANGL)=184.866 | | E(DIHE)=664.293 E(IMPR)=93.035 E(VDW )=471.320 E(ELEC)=-14248.955 | | E(HARM)=182.097 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=9.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12351.531 grad(E)=2.766 E(BOND)=290.761 E(ANGL)=184.376 | | E(DIHE)=664.364 E(IMPR)=93.102 E(VDW )=471.397 E(ELEC)=-14246.668 | | E(HARM)=180.894 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=9.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12381.784 grad(E)=2.419 E(BOND)=278.144 E(ANGL)=182.316 | | E(DIHE)=663.883 E(IMPR)=91.925 E(VDW )=473.198 E(ELEC)=-14275.117 | | E(HARM)=194.212 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12382.984 grad(E)=2.903 E(BOND)=279.830 E(ANGL)=182.670 | | E(DIHE)=663.773 E(IMPR)=91.692 E(VDW )=473.770 E(ELEC)=-14281.992 | | E(HARM)=197.602 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=8.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12418.381 grad(E)=2.807 E(BOND)=277.803 E(ANGL)=183.157 | | E(DIHE)=662.995 E(IMPR)=89.907 E(VDW )=475.741 E(ELEC)=-14333.451 | | E(HARM)=215.531 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12418.935 grad(E)=3.166 E(BOND)=280.671 E(ANGL)=184.124 | | E(DIHE)=662.891 E(IMPR)=89.701 E(VDW )=476.140 E(ELEC)=-14340.752 | | E(HARM)=218.228 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=8.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12455.274 grad(E)=2.747 E(BOND)=284.407 E(ANGL)=190.827 | | E(DIHE)=661.158 E(IMPR)=87.845 E(VDW )=476.561 E(ELEC)=-14407.103 | | E(HARM)=241.432 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=8.122 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12455.279 grad(E)=2.780 E(BOND)=284.770 E(ANGL)=191.019 | | E(DIHE)=661.137 E(IMPR)=87.825 E(VDW )=476.580 E(ELEC)=-14407.962 | | E(HARM)=241.751 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=8.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12484.453 grad(E)=2.623 E(BOND)=290.728 E(ANGL)=193.891 | | E(DIHE)=660.231 E(IMPR)=86.671 E(VDW )=477.685 E(ELEC)=-14461.338 | | E(HARM)=258.529 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12484.456 grad(E)=2.650 E(BOND)=291.022 E(ANGL)=193.969 | | E(DIHE)=660.221 E(IMPR)=86.661 E(VDW )=477.703 E(ELEC)=-14461.895 | | E(HARM)=258.712 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=7.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12510.998 grad(E)=2.591 E(BOND)=302.034 E(ANGL)=201.455 | | E(DIHE)=659.493 E(IMPR)=85.167 E(VDW )=480.116 E(ELEC)=-14523.417 | | E(HARM)=275.394 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12511.051 grad(E)=2.703 E(BOND)=303.463 E(ANGL)=201.996 | | E(DIHE)=659.459 E(IMPR)=85.110 E(VDW )=480.255 E(ELEC)=-14526.305 | | E(HARM)=276.215 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=7.580 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13851 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12787.266 grad(E)=2.716 E(BOND)=303.463 E(ANGL)=201.996 | | E(DIHE)=659.459 E(IMPR)=85.110 E(VDW )=480.255 E(ELEC)=-14526.305 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=7.580 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12795.612 grad(E)=1.924 E(BOND)=296.348 E(ANGL)=199.746 | | E(DIHE)=659.354 E(IMPR)=85.222 E(VDW )=479.846 E(ELEC)=-14524.766 | | E(HARM)=0.007 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12802.376 grad(E)=1.906 E(BOND)=290.824 E(ANGL)=196.305 | | E(DIHE)=659.143 E(IMPR)=85.464 E(VDW )=479.045 E(ELEC)=-14521.657 | | E(HARM)=0.065 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12814.174 grad(E)=1.413 E(BOND)=284.286 E(ANGL)=191.954 | | E(DIHE)=659.089 E(IMPR)=85.611 E(VDW )=478.762 E(ELEC)=-14522.347 | | E(HARM)=0.145 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=7.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12820.300 grad(E)=2.085 E(BOND)=282.891 E(ANGL)=188.048 | | E(DIHE)=659.020 E(IMPR)=85.855 E(VDW )=478.447 E(ELEC)=-14523.331 | | E(HARM)=0.381 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12841.351 grad(E)=2.029 E(BOND)=277.984 E(ANGL)=184.483 | | E(DIHE)=658.995 E(IMPR)=86.829 E(VDW )=478.709 E(ELEC)=-14538.094 | | E(HARM)=1.115 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12841.988 grad(E)=2.406 E(BOND)=279.434 E(ANGL)=184.815 | | E(DIHE)=658.993 E(IMPR)=87.059 E(VDW )=478.808 E(ELEC)=-14541.162 | | E(HARM)=1.337 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12865.316 grad(E)=2.190 E(BOND)=278.914 E(ANGL)=185.555 | | E(DIHE)=657.927 E(IMPR)=87.625 E(VDW )=476.106 E(ELEC)=-14563.154 | | E(HARM)=3.116 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=6.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12865.459 grad(E)=2.366 E(BOND)=280.117 E(ANGL)=186.095 | | E(DIHE)=657.838 E(IMPR)=87.692 E(VDW )=475.908 E(ELEC)=-14565.026 | | E(HARM)=3.313 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=6.967 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12891.372 grad(E)=2.203 E(BOND)=288.721 E(ANGL)=191.454 | | E(DIHE)=656.805 E(IMPR)=88.567 E(VDW )=476.229 E(ELEC)=-14607.578 | | E(HARM)=6.280 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12891.889 grad(E)=2.534 E(BOND)=292.876 E(ANGL)=192.977 | | E(DIHE)=656.638 E(IMPR)=88.743 E(VDW )=476.362 E(ELEC)=-14614.516 | | E(HARM)=6.881 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12925.088 grad(E)=2.463 E(BOND)=303.833 E(ANGL)=196.282 | | E(DIHE)=655.582 E(IMPR)=89.497 E(VDW )=481.049 E(ELEC)=-14671.087 | | E(HARM)=12.137 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-12927.524 grad(E)=3.200 E(BOND)=314.402 E(ANGL)=199.096 | | E(DIHE)=655.231 E(IMPR)=89.864 E(VDW )=482.973 E(ELEC)=-14691.196 | | E(HARM)=14.444 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=6.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12965.980 grad(E)=2.566 E(BOND)=314.698 E(ANGL)=203.182 | | E(DIHE)=653.340 E(IMPR)=90.830 E(VDW )=490.427 E(ELEC)=-14751.870 | | E(HARM)=25.501 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=6.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12966.215 grad(E)=2.770 E(BOND)=316.810 E(ANGL)=204.158 | | E(DIHE)=653.191 E(IMPR)=90.935 E(VDW )=491.151 E(ELEC)=-14757.045 | | E(HARM)=26.608 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=6.469 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12998.643 grad(E)=2.479 E(BOND)=311.332 E(ANGL)=208.818 | | E(DIHE)=652.251 E(IMPR)=91.405 E(VDW )=498.816 E(ELEC)=-14807.179 | | E(HARM)=38.341 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=6.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12999.103 grad(E)=2.784 E(BOND)=313.366 E(ANGL)=210.232 | | E(DIHE)=652.135 E(IMPR)=91.492 E(VDW )=499.953 E(ELEC)=-14813.972 | | E(HARM)=40.120 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=6.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13024.217 grad(E)=3.154 E(BOND)=311.220 E(ANGL)=216.972 | | E(DIHE)=651.455 E(IMPR)=91.594 E(VDW )=510.514 E(ELEC)=-14870.562 | | E(HARM)=56.371 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=5.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-13025.720 grad(E)=2.506 E(BOND)=306.983 E(ANGL)=214.611 | | E(DIHE)=651.575 E(IMPR)=91.530 E(VDW )=508.323 E(ELEC)=-14859.609 | | E(HARM)=52.984 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13050.486 grad(E)=2.170 E(BOND)=293.859 E(ANGL)=211.606 | | E(DIHE)=651.094 E(IMPR)=91.460 E(VDW )=515.861 E(ELEC)=-14886.218 | | E(HARM)=64.320 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=5.595 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13051.061 grad(E)=2.511 E(BOND)=294.433 E(ANGL)=211.672 | | E(DIHE)=651.016 E(IMPR)=91.479 E(VDW )=517.318 E(ELEC)=-14891.019 | | E(HARM)=66.496 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=5.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13080.439 grad(E)=2.378 E(BOND)=289.477 E(ANGL)=210.622 | | E(DIHE)=650.379 E(IMPR)=91.188 E(VDW )=528.202 E(ELEC)=-14938.264 | | E(HARM)=81.317 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13081.206 grad(E)=2.780 E(BOND)=291.889 E(ANGL)=211.333 | | E(DIHE)=650.269 E(IMPR)=91.203 E(VDW )=530.498 E(ELEC)=-14947.357 | | E(HARM)=84.380 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13109.800 grad(E)=2.704 E(BOND)=292.900 E(ANGL)=209.942 | | E(DIHE)=649.768 E(IMPR)=91.767 E(VDW )=548.350 E(ELEC)=-15012.842 | | E(HARM)=104.042 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=4.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13109.879 grad(E)=2.567 E(BOND)=291.775 E(ANGL)=209.741 | | E(DIHE)=649.791 E(IMPR)=91.714 E(VDW )=547.385 E(ELEC)=-15009.533 | | E(HARM)=102.985 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13136.953 grad(E)=2.281 E(BOND)=293.989 E(ANGL)=205.916 | | E(DIHE)=649.193 E(IMPR)=92.510 E(VDW )=559.298 E(ELEC)=-15063.365 | | E(HARM)=119.648 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=4.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13137.304 grad(E)=2.550 E(BOND)=296.545 E(ANGL)=205.994 | | E(DIHE)=649.123 E(IMPR)=92.665 E(VDW )=560.876 E(ELEC)=-15070.261 | | E(HARM)=121.911 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13160.409 grad(E)=2.767 E(BOND)=319.543 E(ANGL)=207.949 | | E(DIHE)=648.156 E(IMPR)=94.149 E(VDW )=569.654 E(ELEC)=-15147.569 | | E(HARM)=141.810 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13160.957 grad(E)=2.374 E(BOND)=313.826 E(ANGL)=207.050 | | E(DIHE)=648.279 E(IMPR)=93.910 E(VDW )=568.392 E(ELEC)=-15137.306 | | E(HARM)=139.040 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13182.918 grad(E)=2.079 E(BOND)=325.407 E(ANGL)=205.710 | | E(DIHE)=647.549 E(IMPR)=94.283 E(VDW )=574.566 E(ELEC)=-15190.736 | | E(HARM)=154.180 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13183.040 grad(E)=2.237 E(BOND)=327.560 E(ANGL)=205.867 | | E(DIHE)=647.492 E(IMPR)=94.331 E(VDW )=575.124 E(ELEC)=-15195.042 | | E(HARM)=155.455 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=5.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13205.079 grad(E)=2.213 E(BOND)=323.308 E(ANGL)=203.141 | | E(DIHE)=646.696 E(IMPR)=93.821 E(VDW )=581.039 E(ELEC)=-15230.531 | | E(HARM)=170.336 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13205.414 grad(E)=2.502 E(BOND)=324.699 E(ANGL)=203.222 | | E(DIHE)=646.589 E(IMPR)=93.792 E(VDW )=581.960 E(ELEC)=-15235.521 | | E(HARM)=172.522 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13230.114 grad(E)=2.090 E(BOND)=313.473 E(ANGL)=206.996 | | E(DIHE)=645.436 E(IMPR)=93.380 E(VDW )=590.678 E(ELEC)=-15278.848 | | E(HARM)=190.487 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13230.361 grad(E)=2.300 E(BOND)=313.970 E(ANGL)=207.887 | | E(DIHE)=645.312 E(IMPR)=93.386 E(VDW )=591.728 E(ELEC)=-15283.690 | | E(HARM)=192.593 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13246.882 grad(E)=2.474 E(BOND)=304.954 E(ANGL)=212.528 | | E(DIHE)=644.482 E(IMPR)=92.872 E(VDW )=600.194 E(ELEC)=-15320.382 | | E(HARM)=210.108 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13247.580 grad(E)=2.043 E(BOND)=303.890 E(ANGL)=211.187 | | E(DIHE)=644.617 E(IMPR)=92.904 E(VDW )=598.697 E(ELEC)=-15314.206 | | E(HARM)=207.056 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=6.391 | | 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= 0.0005 ----------------------- | Etotal =-13265.013 grad(E)=1.716 E(BOND)=296.522 E(ANGL)=212.618 | | E(DIHE)=643.857 E(IMPR)=93.190 E(VDW )=601.176 E(ELEC)=-15338.347 | | E(HARM)=218.246 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13266.784 grad(E)=2.239 E(BOND)=297.386 E(ANGL)=214.218 | | E(DIHE)=643.534 E(IMPR)=93.392 E(VDW )=602.407 E(ELEC)=-15348.896 | | E(HARM)=223.340 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=6.604 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13285.340 grad(E)=2.151 E(BOND)=305.786 E(ANGL)=221.631 | | E(DIHE)=642.427 E(IMPR)=94.201 E(VDW )=604.455 E(ELEC)=-15401.838 | | E(HARM)=239.978 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4617 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4617 atoms have been selected out of 4617 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.96375 14.13112 7.69738 velocity [A/ps] : 0.01113 -0.01413 -0.01850 ang. mom. [amu A/ps] : -67533.59350 18776.18569 -9085.16435 kin. ener. [Kcal/mol] : 0.18367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.96375 14.13112 7.69738 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12159.538 E(kin)=1365.779 temperature=99.241 | | Etotal =-13525.318 grad(E)=2.217 E(BOND)=305.786 E(ANGL)=221.631 | | E(DIHE)=642.427 E(IMPR)=94.201 E(VDW )=604.455 E(ELEC)=-15401.838 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10889.887 E(kin)=1220.703 temperature=88.699 | | Etotal =-12110.590 grad(E)=16.514 E(BOND)=734.834 E(ANGL)=524.247 | | E(DIHE)=635.836 E(IMPR)=109.133 E(VDW )=574.546 E(ELEC)=-15152.064 | | E(HARM)=449.161 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=9.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11360.603 E(kin)=1172.030 temperature=85.162 | | Etotal =-12532.633 grad(E)=13.814 E(BOND)=586.955 E(ANGL)=438.151 | | E(DIHE)=639.230 E(IMPR)=103.119 E(VDW )=624.203 E(ELEC)=-15273.101 | | E(HARM)=337.637 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=8.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=402.162 E(kin)=141.872 temperature=10.309 | | Etotal =325.499 grad(E)=2.348 E(BOND)=77.168 E(ANGL)=69.195 | | E(DIHE)=1.822 E(IMPR)=4.018 E(VDW )=27.508 E(ELEC)=93.083 | | E(HARM)=149.499 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=0.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11070.706 E(kin)=1383.578 temperature=100.534 | | Etotal =-12454.284 grad(E)=15.853 E(BOND)=605.577 E(ANGL)=518.344 | | E(DIHE)=629.709 E(IMPR)=112.009 E(VDW )=673.073 E(ELEC)=-15405.855 | | E(HARM)=400.309 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=8.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10948.069 E(kin)=1412.081 temperature=102.605 | | Etotal =-12360.151 grad(E)=15.075 E(BOND)=630.270 E(ANGL)=489.810 | | E(DIHE)=635.449 E(IMPR)=109.953 E(VDW )=618.515 E(ELEC)=-15308.487 | | E(HARM)=451.174 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.904 E(kin)=95.350 temperature=6.928 | | Etotal =116.591 grad(E)=1.505 E(BOND)=68.304 E(ANGL)=51.952 | | E(DIHE)=2.347 E(IMPR)=1.364 E(VDW )=32.518 E(ELEC)=89.958 | | E(HARM)=28.300 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11154.336 E(kin)=1292.056 temperature=93.884 | | Etotal =-12446.392 grad(E)=14.445 E(BOND)=608.613 E(ANGL)=463.981 | | E(DIHE)=637.339 E(IMPR)=106.536 E(VDW )=621.359 E(ELEC)=-15290.794 | | E(HARM)=394.406 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=354.106 E(kin)=170.340 temperature=12.377 | | Etotal =259.247 grad(E)=2.071 E(BOND)=76.021 E(ANGL)=66.413 | | E(DIHE)=2.826 E(IMPR)=4.547 E(VDW )=30.251 E(ELEC)=93.228 | | E(HARM)=121.647 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11020.860 E(kin)=1429.043 temperature=103.838 | | Etotal =-12449.903 grad(E)=13.969 E(BOND)=599.133 E(ANGL)=450.512 | | E(DIHE)=643.042 E(IMPR)=117.504 E(VDW )=608.683 E(ELEC)=-15310.880 | | E(HARM)=426.405 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=11.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11040.727 E(kin)=1369.492 temperature=99.510 | | Etotal =-12410.219 grad(E)=14.733 E(BOND)=615.300 E(ANGL)=486.235 | | E(DIHE)=636.476 E(IMPR)=110.790 E(VDW )=628.576 E(ELEC)=-15323.880 | | E(HARM)=423.358 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.833 E(kin)=79.677 temperature=5.789 | | Etotal =78.027 grad(E)=1.325 E(BOND)=57.450 E(ANGL)=36.579 | | E(DIHE)=4.389 E(IMPR)=4.914 E(VDW )=24.368 E(ELEC)=29.415 | | E(HARM)=11.789 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=1.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11116.466 E(kin)=1317.868 temperature=95.759 | | Etotal =-12434.334 grad(E)=14.541 E(BOND)=610.842 E(ANGL)=471.399 | | E(DIHE)=637.051 E(IMPR)=107.954 E(VDW )=623.764 E(ELEC)=-15301.823 | | E(HARM)=404.057 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=9.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=294.315 E(kin)=150.972 temperature=10.970 | | Etotal =217.086 grad(E)=1.861 E(BOND)=70.448 E(ANGL)=59.131 | | E(DIHE)=3.451 E(IMPR)=5.085 E(VDW )=28.629 E(ELEC)=79.536 | | E(HARM)=100.489 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11104.962 E(kin)=1331.778 temperature=96.770 | | Etotal =-12436.740 grad(E)=15.169 E(BOND)=627.376 E(ANGL)=481.941 | | E(DIHE)=647.364 E(IMPR)=110.553 E(VDW )=643.489 E(ELEC)=-15353.794 | | E(HARM)=394.569 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=9.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11062.591 E(kin)=1389.784 temperature=100.985 | | Etotal =-12452.374 grad(E)=14.712 E(BOND)=604.194 E(ANGL)=470.248 | | E(DIHE)=646.106 E(IMPR)=114.278 E(VDW )=611.087 E(ELEC)=-15325.098 | | E(HARM)=415.603 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.171 E(kin)=56.132 temperature=4.079 | | Etotal =56.411 grad(E)=0.798 E(BOND)=48.236 E(ANGL)=24.838 | | E(DIHE)=1.568 E(IMPR)=2.001 E(VDW )=14.113 E(ELEC)=26.532 | | E(HARM)=9.180 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11102.997 E(kin)=1335.847 temperature=97.066 | | Etotal =-12438.844 grad(E)=14.584 E(BOND)=609.180 E(ANGL)=471.111 | | E(DIHE)=639.315 E(IMPR)=109.535 E(VDW )=620.595 E(ELEC)=-15307.642 | | E(HARM)=406.943 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=9.015 | | 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 200 steps ----------------------- | E(kin)+E(total)=256.169 E(kin)=137.302 temperature=9.977 | | Etotal =190.266 grad(E)=1.662 E(BOND)=65.667 E(ANGL)=52.696 | | E(DIHE)=4.992 E(IMPR)=5.281 E(VDW )=26.356 E(ELEC)=70.867 | | E(HARM)=87.290 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.636 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95787 14.13682 7.69748 velocity [A/ps] : 0.01880 -0.00300 0.00030 ang. mom. [amu A/ps] : 32005.36819 -57971.17532 24575.25185 kin. ener. [Kcal/mol] : 0.09998 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: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95787 14.13682 7.69748 velocity [A/ps] : 0.03661 0.01364 0.01251 ang. mom. [amu A/ps] : -27401.84220 63292.08864-305324.83809 kin. ener. [Kcal/mol] : 0.46432 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95787 14.13682 7.69748 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10101.786 E(kin)=2729.522 temperature=198.333 | | Etotal =-12831.309 grad(E)=14.890 E(BOND)=627.376 E(ANGL)=481.941 | | E(DIHE)=647.364 E(IMPR)=110.553 E(VDW )=643.489 E(ELEC)=-15353.794 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=9.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8269.870 E(kin)=2593.567 temperature=188.455 | | Etotal =-10863.437 grad(E)=23.943 E(BOND)=1217.685 E(ANGL)=845.018 | | E(DIHE)=647.833 E(IMPR)=131.014 E(VDW )=585.862 E(ELEC)=-15118.149 | | E(HARM)=811.044 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=12.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8985.646 E(kin)=2453.441 temperature=178.273 | | Etotal =-11439.087 grad(E)=21.705 E(BOND)=1004.359 E(ANGL)=743.297 | | E(DIHE)=646.603 E(IMPR)=117.447 E(VDW )=652.653 E(ELEC)=-15245.456 | | E(HARM)=626.552 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=585.282 E(kin)=167.090 temperature=12.141 | | Etotal =483.742 grad(E)=1.789 E(BOND)=96.881 E(ANGL)=79.692 | | E(DIHE)=2.316 E(IMPR)=5.899 E(VDW )=54.811 E(ELEC)=125.837 | | E(HARM)=269.722 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8346.269 E(kin)=2736.019 temperature=198.805 | | Etotal =-11082.288 grad(E)=24.086 E(BOND)=1105.472 E(ANGL)=876.267 | | E(DIHE)=635.233 E(IMPR)=136.765 E(VDW )=721.851 E(ELEC)=-15302.724 | | E(HARM)=726.548 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=11.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8280.023 E(kin)=2770.197 temperature=201.289 | | Etotal =-11050.220 grad(E)=23.231 E(BOND)=1097.544 E(ANGL)=817.327 | | E(DIHE)=641.662 E(IMPR)=130.143 E(VDW )=666.798 E(ELEC)=-15180.813 | | E(HARM)=760.022 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=12.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.090 E(kin)=82.838 temperature=6.019 | | Etotal =89.878 grad(E)=0.868 E(BOND)=62.943 E(ANGL)=45.518 | | E(DIHE)=5.218 E(IMPR)=3.997 E(VDW )=38.636 E(ELEC)=76.771 | | E(HARM)=14.806 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=0.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8632.835 E(kin)=2611.819 temperature=189.781 | | Etotal =-11244.653 grad(E)=22.468 E(BOND)=1050.952 E(ANGL)=780.312 | | E(DIHE)=644.132 E(IMPR)=123.795 E(VDW )=659.725 E(ELEC)=-15213.135 | | E(HARM)=693.287 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=11.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=544.398 E(kin)=206.093 temperature=14.975 | | Etotal =398.556 grad(E)=1.599 E(BOND)=94.047 E(ANGL)=74.709 | | E(DIHE)=4.733 E(IMPR)=8.105 E(VDW )=47.943 E(ELEC)=109.129 | | E(HARM)=202.331 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=2.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8285.249 E(kin)=2754.512 temperature=200.149 | | Etotal =-11039.761 grad(E)=23.108 E(BOND)=1068.509 E(ANGL)=803.882 | | E(DIHE)=642.521 E(IMPR)=122.426 E(VDW )=613.100 E(ELEC)=-15064.555 | | E(HARM)=756.363 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=11.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8338.810 E(kin)=2741.615 temperature=199.212 | | Etotal =-11080.425 grad(E)=23.092 E(BOND)=1079.580 E(ANGL)=811.398 | | E(DIHE)=638.639 E(IMPR)=119.308 E(VDW )=655.052 E(ELEC)=-15129.686 | | E(HARM)=724.436 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=15.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.039 E(kin)=70.371 temperature=5.113 | | Etotal =76.005 grad(E)=0.755 E(BOND)=54.837 E(ANGL)=36.835 | | E(DIHE)=2.590 E(IMPR)=5.710 E(VDW )=35.280 E(ELEC)=50.125 | | E(HARM)=30.016 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=1.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8534.826 E(kin)=2655.084 temperature=192.925 | | Etotal =-11189.911 grad(E)=22.676 E(BOND)=1060.495 E(ANGL)=790.674 | | E(DIHE)=642.301 E(IMPR)=122.299 E(VDW )=658.168 E(ELEC)=-15185.319 | | E(HARM)=703.670 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=12.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=465.889 E(kin)=183.604 temperature=13.341 | | Etotal =337.368 grad(E)=1.408 E(BOND)=84.149 E(ANGL)=66.242 | | E(DIHE)=4.886 E(IMPR)=7.690 E(VDW )=44.182 E(ELEC)=101.609 | | E(HARM)=166.757 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8362.444 E(kin)=2849.693 temperature=207.065 | | Etotal =-11212.137 grad(E)=22.241 E(BOND)=1038.289 E(ANGL)=749.300 | | E(DIHE)=647.258 E(IMPR)=118.609 E(VDW )=655.674 E(ELEC)=-15110.814 | | E(HARM)=672.057 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=13.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8299.446 E(kin)=2767.876 temperature=201.120 | | Etotal =-11067.322 grad(E)=23.155 E(BOND)=1084.572 E(ANGL)=807.988 | | E(DIHE)=641.053 E(IMPR)=121.963 E(VDW )=662.386 E(ELEC)=-15120.160 | | E(HARM)=717.609 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.793 E(kin)=53.834 temperature=3.912 | | Etotal =62.449 grad(E)=0.541 E(BOND)=51.898 E(ANGL)=28.401 | | E(DIHE)=1.479 E(IMPR)=1.166 E(VDW )=26.485 E(ELEC)=44.179 | | E(HARM)=24.856 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=0.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8475.981 E(kin)=2683.282 temperature=194.974 | | Etotal =-11159.264 grad(E)=22.796 E(BOND)=1066.514 E(ANGL)=795.002 | | E(DIHE)=641.989 E(IMPR)=122.215 E(VDW )=659.222 E(ELEC)=-15169.029 | | E(HARM)=707.155 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=12.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=416.302 E(kin)=168.502 temperature=12.244 | | Etotal =298.589 grad(E)=1.266 E(BOND)=78.056 E(ANGL)=59.572 | | E(DIHE)=4.330 E(IMPR)=6.686 E(VDW )=40.531 E(ELEC)=95.012 | | E(HARM)=145.075 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95630 14.13168 7.69448 velocity [A/ps] : -0.00209 -0.02655 -0.01071 ang. mom. [amu A/ps] : 83287.75716-193006.76301 271016.11213 kin. ener. [Kcal/mol] : 0.22728 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: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95630 14.13168 7.69448 velocity [A/ps] : 0.01402 -0.02349 -0.01650 ang. mom. [amu A/ps] :-152240.35433 57735.73199 93841.81744 kin. ener. [Kcal/mol] : 0.28154 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95630 14.13168 7.69448 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7681.495 E(kin)=4202.699 temperature=305.378 | | Etotal =-11884.194 grad(E)=21.802 E(BOND)=1038.289 E(ANGL)=749.300 | | E(DIHE)=647.258 E(IMPR)=118.609 E(VDW )=655.674 E(ELEC)=-15110.814 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=13.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5425.198 E(kin)=3998.990 temperature=290.576 | | Etotal =-9424.188 grad(E)=29.768 E(BOND)=1649.488 E(ANGL)=1161.432 | | E(DIHE)=652.978 E(IMPR)=147.639 E(VDW )=571.534 E(ELEC)=-14779.857 | | E(HARM)=1148.013 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=18.991 | | 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)=-6346.981 E(kin)=3758.858 temperature=273.127 | | Etotal =-10105.839 grad(E)=27.563 E(BOND)=1444.372 E(ANGL)=1052.886 | | E(DIHE)=646.399 E(IMPR)=130.311 E(VDW )=663.684 E(ELEC)=-14970.614 | | E(HARM)=907.141 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=14.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=755.477 E(kin)=208.882 temperature=15.178 | | Etotal =652.329 grad(E)=1.761 E(BOND)=124.594 E(ANGL)=100.576 | | E(DIHE)=2.909 E(IMPR)=10.083 E(VDW )=61.188 E(ELEC)=139.654 | | E(HARM)=383.492 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5510.343 E(kin)=4085.268 temperature=296.845 | | Etotal =-9595.611 grad(E)=30.204 E(BOND)=1603.046 E(ANGL)=1237.857 | | E(DIHE)=650.249 E(IMPR)=139.922 E(VDW )=719.308 E(ELEC)=-15005.444 | | E(HARM)=1035.932 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=19.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5471.066 E(kin)=4146.411 temperature=301.288 | | Etotal =-9617.477 grad(E)=29.174 E(BOND)=1571.625 E(ANGL)=1162.743 | | E(DIHE)=653.134 E(IMPR)=137.706 E(VDW )=618.002 E(ELEC)=-14849.860 | | E(HARM)=1062.910 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=18.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.785 E(kin)=93.145 temperature=6.768 | | Etotal =94.212 grad(E)=0.936 E(BOND)=64.358 E(ANGL)=59.119 | | E(DIHE)=1.915 E(IMPR)=4.903 E(VDW )=39.479 E(ELEC)=55.830 | | E(HARM)=21.486 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5909.023 E(kin)=3952.635 temperature=287.208 | | Etotal =-9861.658 grad(E)=28.368 E(BOND)=1507.999 E(ANGL)=1107.815 | | E(DIHE)=649.767 E(IMPR)=134.008 E(VDW )=640.843 E(ELEC)=-14910.237 | | E(HARM)=985.025 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=16.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=691.147 E(kin)=252.395 temperature=18.340 | | Etotal =526.145 grad(E)=1.624 E(BOND)=117.819 E(ANGL)=99.108 | | E(DIHE)=4.172 E(IMPR)=8.748 E(VDW )=56.329 E(ELEC)=122.293 | | E(HARM)=282.542 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5533.889 E(kin)=4116.497 temperature=299.114 | | Etotal =-9650.386 grad(E)=29.250 E(BOND)=1584.120 E(ANGL)=1106.016 | | E(DIHE)=652.020 E(IMPR)=146.207 E(VDW )=646.334 E(ELEC)=-14849.355 | | E(HARM)=1037.751 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=18.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5537.773 E(kin)=4132.073 temperature=300.246 | | Etotal =-9669.846 grad(E)=29.005 E(BOND)=1559.233 E(ANGL)=1143.783 | | E(DIHE)=652.060 E(IMPR)=135.074 E(VDW )=684.915 E(ELEC)=-14907.637 | | E(HARM)=1039.517 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=15.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.301 E(kin)=70.662 temperature=5.134 | | Etotal =70.366 grad(E)=0.753 E(BOND)=58.795 E(ANGL)=47.493 | | E(DIHE)=1.876 E(IMPR)=3.618 E(VDW )=36.500 E(ELEC)=45.736 | | E(HARM)=15.543 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=2.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5785.273 E(kin)=4012.447 temperature=291.554 | | Etotal =-9797.721 grad(E)=28.580 E(BOND)=1525.077 E(ANGL)=1119.804 | | E(DIHE)=650.531 E(IMPR)=134.364 E(VDW )=655.534 E(ELEC)=-14909.370 | | E(HARM)=1003.189 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=16.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=590.891 E(kin)=226.469 temperature=16.456 | | Etotal =440.884 grad(E)=1.427 E(BOND)=104.832 E(ANGL)=87.107 | | E(DIHE)=3.734 E(IMPR)=7.459 E(VDW )=54.690 E(ELEC)=103.291 | | E(HARM)=232.294 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5628.107 E(kin)=4193.037 temperature=304.676 | | Etotal =-9821.143 grad(E)=28.090 E(BOND)=1488.849 E(ANGL)=1082.828 | | E(DIHE)=659.419 E(IMPR)=134.035 E(VDW )=684.137 E(ELEC)=-14865.973 | | E(HARM)=969.049 E(CDIH)=5.555 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)=-5571.366 E(kin)=4145.779 temperature=301.242 | | Etotal =-9717.145 grad(E)=28.957 E(BOND)=1555.378 E(ANGL)=1119.128 | | E(DIHE)=657.055 E(IMPR)=144.814 E(VDW )=654.702 E(ELEC)=-14886.494 | | E(HARM)=1014.123 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=17.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.173 E(kin)=54.239 temperature=3.941 | | Etotal =65.052 grad(E)=0.607 E(BOND)=47.949 E(ANGL)=35.717 | | E(DIHE)=2.780 E(IMPR)=5.203 E(VDW )=13.174 E(ELEC)=47.663 | | E(HARM)=20.794 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5731.796 E(kin)=4045.780 temperature=293.976 | | Etotal =-9777.577 grad(E)=28.674 E(BOND)=1532.652 E(ANGL)=1119.635 | | E(DIHE)=652.162 E(IMPR)=136.976 E(VDW )=655.326 E(ELEC)=-14903.651 | | E(HARM)=1005.923 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=16.512 | | 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 200 steps ----------------------- | E(kin)+E(total)=520.306 E(kin)=206.240 temperature=14.986 | | Etotal =384.785 grad(E)=1.283 E(BOND)=94.812 E(ANGL)=77.522 | | E(DIHE)=4.514 E(IMPR)=8.305 E(VDW )=47.820 E(ELEC)=93.102 | | E(HARM)=201.496 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95589 14.13440 7.69311 velocity [A/ps] : -0.01094 0.03061 0.04369 ang. mom. [amu A/ps] :-197774.32001 -44456.65165 -49905.30453 kin. ener. [Kcal/mol] : 0.81806 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: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95589 14.13440 7.69311 velocity [A/ps] : 0.02975 0.01538 -0.00309 ang. mom. [amu A/ps] : 194567.70133 174274.18219-111864.48573 kin. ener. [Kcal/mol] : 0.31203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95589 14.13440 7.69311 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5332.354 E(kin)=5457.838 temperature=396.579 | | Etotal =-10790.192 grad(E)=27.669 E(BOND)=1488.849 E(ANGL)=1082.828 | | E(DIHE)=659.419 E(IMPR)=134.035 E(VDW )=684.137 E(ELEC)=-14865.973 | | E(HARM)=0.000 E(CDIH)=5.555 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 | ------------------------------------------------------------------------------- NBONDS: found 456262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2586.741 E(kin)=5358.081 temperature=389.331 | | Etotal =-7944.822 grad(E)=34.379 E(BOND)=2144.392 E(ANGL)=1488.501 | | E(DIHE)=655.372 E(IMPR)=185.044 E(VDW )=532.671 E(ELEC)=-14432.246 | | E(HARM)=1448.425 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=20.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.491 E(kin)=5054.136 temperature=367.245 | | Etotal =-8806.627 grad(E)=32.182 E(BOND)=1884.627 E(ANGL)=1382.350 | | E(DIHE)=654.633 E(IMPR)=151.655 E(VDW )=656.683 E(ELEC)=-14690.082 | | E(HARM)=1125.147 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=19.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=910.957 E(kin)=209.339 temperature=15.211 | | Etotal =801.724 grad(E)=1.599 E(BOND)=141.567 E(ANGL)=113.627 | | E(DIHE)=5.238 E(IMPR)=14.712 E(VDW )=94.138 E(ELEC)=189.223 | | E(HARM)=492.020 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2641.445 E(kin)=5504.001 temperature=399.933 | | Etotal =-8145.445 grad(E)=34.070 E(BOND)=2072.272 E(ANGL)=1555.134 | | E(DIHE)=643.660 E(IMPR)=165.542 E(VDW )=714.399 E(ELEC)=-14649.203 | | E(HARM)=1320.217 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=20.618 | | 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)=-2571.049 E(kin)=5517.979 temperature=400.949 | | Etotal =-8089.028 grad(E)=34.033 E(BOND)=2062.652 E(ANGL)=1514.579 | | E(DIHE)=644.752 E(IMPR)=166.513 E(VDW )=618.901 E(ELEC)=-14461.934 | | E(HARM)=1336.647 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=17.989 | | 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)=38.842 E(kin)=70.465 temperature=5.120 | | Etotal =82.721 grad(E)=0.529 E(BOND)=76.323 E(ANGL)=40.494 | | E(DIHE)=3.910 E(IMPR)=5.694 E(VDW )=38.413 E(ELEC)=75.468 | | E(HARM)=38.121 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3161.770 E(kin)=5286.057 temperature=384.097 | | Etotal =-8447.827 grad(E)=33.108 E(BOND)=1973.639 E(ANGL)=1448.465 | | E(DIHE)=649.692 E(IMPR)=159.084 E(VDW )=637.792 E(ELEC)=-14576.008 | | E(HARM)=1230.897 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=18.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=874.430 E(kin)=279.610 temperature=20.317 | | Etotal =673.453 grad(E)=1.509 E(BOND)=144.417 E(ANGL)=107.919 | | E(DIHE)=6.765 E(IMPR)=13.402 E(VDW )=74.335 E(ELEC)=183.748 | | E(HARM)=364.625 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2698.375 E(kin)=5487.404 temperature=398.728 | | Etotal =-8185.780 grad(E)=33.853 E(BOND)=2025.931 E(ANGL)=1457.473 | | E(DIHE)=659.106 E(IMPR)=174.698 E(VDW )=620.307 E(ELEC)=-14452.161 | | E(HARM)=1301.620 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=20.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.163 E(kin)=5513.501 temperature=400.624 | | Etotal =-8213.665 grad(E)=33.810 E(BOND)=2036.094 E(ANGL)=1484.127 | | E(DIHE)=644.879 E(IMPR)=155.798 E(VDW )=686.422 E(ELEC)=-14547.528 | | E(HARM)=1296.618 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=20.324 | | 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)=29.939 E(kin)=50.356 temperature=3.659 | | Etotal =50.627 grad(E)=0.289 E(BOND)=57.727 E(ANGL)=35.074 | | E(DIHE)=4.756 E(IMPR)=13.777 E(VDW )=35.824 E(ELEC)=47.946 | | E(HARM)=10.610 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3007.901 E(kin)=5361.872 temperature=389.606 | | Etotal =-8369.773 grad(E)=33.342 E(BOND)=1994.457 E(ANGL)=1460.352 | | E(DIHE)=648.088 E(IMPR)=157.989 E(VDW )=654.002 E(ELEC)=-14566.515 | | E(HARM)=1252.804 E(CDIH)=9.690 E(NCS )=0.000 E(NOE )=19.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=746.593 E(kin)=253.894 temperature=18.449 | | Etotal =561.604 grad(E)=1.286 E(BOND)=126.023 E(ANGL)=91.962 | | E(DIHE)=6.573 E(IMPR)=13.617 E(VDW )=68.096 E(ELEC)=153.152 | | E(HARM)=299.386 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=3.251 | | 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 456190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2734.267 E(kin)=5678.573 temperature=412.618 | | Etotal =-8412.840 grad(E)=32.637 E(BOND)=1924.818 E(ANGL)=1447.189 | | E(DIHE)=673.504 E(IMPR)=151.021 E(VDW )=652.259 E(ELEC)=-14523.194 | | E(HARM)=1241.697 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=14.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.565 E(kin)=5513.620 temperature=400.632 | | Etotal =-8230.185 grad(E)=33.827 E(BOND)=2040.418 E(ANGL)=1469.390 | | E(DIHE)=666.925 E(IMPR)=161.356 E(VDW )=654.688 E(ELEC)=-14550.731 | | E(HARM)=1299.264 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=19.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.684 E(kin)=61.878 temperature=4.496 | | Etotal =64.122 grad(E)=0.563 E(BOND)=69.444 E(ANGL)=35.872 | | E(DIHE)=7.176 E(IMPR)=6.217 E(VDW )=26.634 E(ELEC)=63.770 | | E(HARM)=29.073 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2935.067 E(kin)=5399.809 temperature=392.363 | | Etotal =-8334.876 grad(E)=33.463 E(BOND)=2005.947 E(ANGL)=1462.612 | | E(DIHE)=652.797 E(IMPR)=158.831 E(VDW )=654.173 E(ELEC)=-14562.569 | | E(HARM)=1264.419 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=658.827 E(kin)=231.563 temperature=16.826 | | Etotal =491.152 grad(E)=1.168 E(BOND)=116.246 E(ANGL)=81.730 | | E(DIHE)=10.574 E(IMPR)=12.282 E(VDW )=60.459 E(ELEC)=136.583 | | E(HARM)=260.461 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=2.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95704 14.13644 7.69035 velocity [A/ps] : -0.01425 -0.03407 -0.00444 ang. mom. [amu A/ps] : 125707.93135 70477.20717 63840.20521 kin. ener. [Kcal/mol] : 0.38166 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: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1829 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95704 14.13644 7.69035 velocity [A/ps] : 0.06420 -0.04372 -0.00813 ang. mom. [amu A/ps] : -38905.15229 -61951.71670 -52602.65987 kin. ener. [Kcal/mol] : 1.68251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95704 14.13644 7.69035 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2722.766 E(kin)=6931.771 temperature=503.679 | | Etotal =-9654.537 grad(E)=32.080 E(BOND)=1924.818 E(ANGL)=1447.189 | | E(DIHE)=673.504 E(IMPR)=151.021 E(VDW )=652.259 E(ELEC)=-14523.194 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=14.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=209.684 E(kin)=6669.377 temperature=484.612 | | Etotal =-6459.692 grad(E)=38.594 E(BOND)=2517.810 E(ANGL)=1962.021 | | E(DIHE)=667.005 E(IMPR)=185.448 E(VDW )=468.917 E(ELEC)=-14055.887 | | E(HARM)=1754.547 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1076.170 E(kin)=6396.292 temperature=464.769 | | Etotal =-7472.463 grad(E)=36.527 E(BOND)=2302.320 E(ANGL)=1737.532 | | E(DIHE)=671.658 E(IMPR)=165.236 E(VDW )=613.792 E(ELEC)=-14315.533 | | E(HARM)=1323.410 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=18.014 | | 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)=998.123 E(kin)=234.517 temperature=17.041 | | Etotal =908.713 grad(E)=1.604 E(BOND)=156.407 E(ANGL)=133.722 | | E(DIHE)=4.725 E(IMPR)=9.255 E(VDW )=95.890 E(ELEC)=165.041 | | E(HARM)=590.665 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=202.973 E(kin)=6922.173 temperature=502.981 | | Etotal =-6719.200 grad(E)=38.494 E(BOND)=2471.907 E(ANGL)=1952.183 | | E(DIHE)=655.565 E(IMPR)=190.044 E(VDW )=628.274 E(ELEC)=-14224.806 | | E(HARM)=1576.766 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=20.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=236.041 E(kin)=6889.388 temperature=500.599 | | Etotal =-6653.347 grad(E)=38.354 E(BOND)=2506.926 E(ANGL)=1894.328 | | E(DIHE)=660.744 E(IMPR)=182.785 E(VDW )=580.588 E(ELEC)=-14151.819 | | E(HARM)=1640.064 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=22.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.283 E(kin)=74.353 temperature=5.403 | | Etotal =78.772 grad(E)=0.571 E(BOND)=76.173 E(ANGL)=51.742 | | E(DIHE)=5.622 E(IMPR)=13.990 E(VDW )=68.738 E(ELEC)=51.349 | | E(HARM)=47.622 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=2.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-420.065 E(kin)=6642.840 temperature=482.684 | | Etotal =-7062.905 grad(E)=37.440 E(BOND)=2404.623 E(ANGL)=1815.930 | | E(DIHE)=666.201 E(IMPR)=174.011 E(VDW )=597.190 E(ELEC)=-14233.676 | | E(HARM)=1481.737 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=20.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=963.846 E(kin)=301.743 temperature=21.925 | | Etotal =764.016 grad(E)=1.512 E(BOND)=159.996 E(ANGL)=128.163 | | E(DIHE)=7.533 E(IMPR)=14.754 E(VDW )=85.062 E(ELEC)=147.099 | | E(HARM)=447.933 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=12.495 E(kin)=6823.707 temperature=495.826 | | Etotal =-6811.212 grad(E)=38.351 E(BOND)=2515.683 E(ANGL)=1854.717 | | E(DIHE)=666.535 E(IMPR)=183.218 E(VDW )=524.281 E(ELEC)=-14167.851 | | E(HARM)=1573.628 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=104.330 E(kin)=6910.166 temperature=502.109 | | Etotal =-6805.835 grad(E)=38.185 E(BOND)=2484.096 E(ANGL)=1849.906 | | E(DIHE)=659.595 E(IMPR)=172.065 E(VDW )=627.971 E(ELEC)=-14223.715 | | E(HARM)=1587.240 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=23.994 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.778 E(kin)=57.005 temperature=4.142 | | Etotal =71.094 grad(E)=0.383 E(BOND)=53.259 E(ANGL)=44.279 | | E(DIHE)=3.800 E(IMPR)=10.475 E(VDW )=50.059 E(ELEC)=38.814 | | E(HARM)=20.508 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-245.266 E(kin)=6731.949 temperature=489.159 | | Etotal =-6977.215 grad(E)=37.688 E(BOND)=2431.114 E(ANGL)=1827.256 | | E(DIHE)=663.999 E(IMPR)=173.362 E(VDW )=607.450 E(ELEC)=-14230.356 | | E(HARM)=1516.904 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=21.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=825.389 E(kin)=278.681 temperature=20.250 | | Etotal =636.802 grad(E)=1.302 E(BOND)=139.337 E(ANGL)=108.906 | | E(DIHE)=7.235 E(IMPR)=13.511 E(VDW )=76.613 E(ELEC)=122.269 | | E(HARM)=369.292 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=113.940 E(kin)=7010.096 temperature=509.370 | | Etotal =-6896.156 grad(E)=37.643 E(BOND)=2410.497 E(ANGL)=1816.949 | | E(DIHE)=670.617 E(IMPR)=184.969 E(VDW )=590.181 E(ELEC)=-14129.860 | | E(HARM)=1523.139 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=27.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=63.160 E(kin)=6868.647 temperature=499.092 | | Etotal =-6805.487 grad(E)=38.052 E(BOND)=2465.134 E(ANGL)=1843.514 | | E(DIHE)=669.579 E(IMPR)=169.088 E(VDW )=563.837 E(ELEC)=-14145.578 | | E(HARM)=1594.008 E(CDIH)=12.216 E(NCS )=0.000 E(NOE )=22.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.428 E(kin)=54.776 temperature=3.980 | | Etotal =67.404 grad(E)=0.255 E(BOND)=64.572 E(ANGL)=38.430 | | E(DIHE)=3.481 E(IMPR)=10.290 E(VDW )=28.072 E(ELEC)=32.333 | | E(HARM)=33.866 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-168.160 E(kin)=6766.123 temperature=491.642 | | Etotal =-6934.283 grad(E)=37.779 E(BOND)=2439.619 E(ANGL)=1831.320 | | E(DIHE)=665.394 E(IMPR)=172.294 E(VDW )=596.547 E(ELEC)=-14209.161 | | E(HARM)=1536.180 E(CDIH)=11.605 E(NCS )=0.000 E(NOE )=21.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.548 E(kin)=250.002 temperature=18.166 | | Etotal =557.497 grad(E)=1.146 E(BOND)=125.779 E(ANGL)=96.510 | | E(DIHE)=6.937 E(IMPR)=12.915 E(VDW )=70.397 E(ELEC)=113.231 | | E(HARM)=322.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=4.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.08282 0.01211 0.07035 ang. mom. [amu A/ps] : 78537.73835-169944.95968-273982.59975 kin. ener. [Kcal/mol] : 3.29785 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: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4617 SELRPN: 0 atoms have been selected out of 4617 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00957 -0.04313 -0.03606 ang. mom. [amu A/ps] :-368923.11816-329798.64733 214070.33049 kin. ener. [Kcal/mol] : 0.89709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 12337 exclusions, 4287 interactions(1-4) and 8050 GB exclusions NBONDS: found 456638 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)=-203.702 E(kin)=6874.359 temperature=499.507 | | Etotal =-7078.061 grad(E)=37.261 E(BOND)=2410.497 E(ANGL)=1816.949 | | E(DIHE)=2011.851 E(IMPR)=184.969 E(VDW )=590.181 E(ELEC)=-14129.860 | | E(HARM)=0.000 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=27.344 | | 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 456980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-98.388 E(kin)=6997.233 temperature=508.435 | | Etotal =-7095.621 grad(E)=36.939 E(BOND)=2300.413 E(ANGL)=1979.115 | | E(DIHE)=1650.340 E(IMPR)=191.846 E(VDW )=446.009 E(ELEC)=-13710.188 | | E(HARM)=0.000 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=30.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-108.969 E(kin)=6870.733 temperature=499.243 | | Etotal =-6979.702 grad(E)=37.427 E(BOND)=2369.398 E(ANGL)=1954.611 | | E(DIHE)=1800.437 E(IMPR)=188.982 E(VDW )=597.225 E(ELEC)=-13934.071 | | E(HARM)=0.000 E(CDIH)=16.674 E(NCS )=0.000 E(NOE )=27.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.755 E(kin)=78.778 temperature=5.724 | | Etotal =96.821 grad(E)=0.527 E(BOND)=58.580 E(ANGL)=63.156 | | E(DIHE)=102.644 E(IMPR)=4.936 E(VDW )=101.752 E(ELEC)=167.006 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-465.652 E(kin)=6924.166 temperature=503.126 | | Etotal =-7389.818 grad(E)=36.707 E(BOND)=2272.143 E(ANGL)=2028.276 | | E(DIHE)=1606.758 E(IMPR)=197.296 E(VDW )=279.292 E(ELEC)=-13814.873 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=29.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-370.181 E(kin)=6924.959 temperature=503.184 | | Etotal =-7295.140 grad(E)=37.040 E(BOND)=2312.541 E(ANGL)=2010.980 | | E(DIHE)=1605.916 E(IMPR)=197.598 E(VDW )=327.335 E(ELEC)=-13799.765 | | E(HARM)=0.000 E(CDIH)=15.829 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 50 steps ----------------------- | E(kin)+E(total)=112.262 E(kin)=57.298 temperature=4.163 | | Etotal =87.590 grad(E)=0.291 E(BOND)=48.453 E(ANGL)=33.726 | | E(DIHE)=15.984 E(IMPR)=1.884 E(VDW )=60.062 E(ELEC)=28.524 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-239.575 E(kin)=6897.846 temperature=501.213 | | Etotal =-7137.421 grad(E)=37.234 E(BOND)=2340.969 E(ANGL)=1982.795 | | E(DIHE)=1703.176 E(IMPR)=193.290 E(VDW )=462.280 E(ELEC)=-13866.918 | | E(HARM)=0.000 E(CDIH)=16.252 E(NCS )=0.000 E(NOE )=30.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.384 E(kin)=74.025 temperature=5.379 | | Etotal =182.752 grad(E)=0.467 E(BOND)=60.810 E(ANGL)=57.943 | | E(DIHE)=121.882 E(IMPR)=5.703 E(VDW )=158.715 E(ELEC)=137.339 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-633.496 E(kin)=6971.485 temperature=506.564 | | Etotal =-7604.981 grad(E)=36.568 E(BOND)=2275.020 E(ANGL)=2051.224 | | E(DIHE)=1581.121 E(IMPR)=203.214 E(VDW )=269.306 E(ELEC)=-14035.350 | | E(HARM)=0.000 E(CDIH)=22.115 E(NCS )=0.000 E(NOE )=28.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-520.556 E(kin)=6903.932 temperature=501.656 | | Etotal =-7424.488 grad(E)=36.791 E(BOND)=2282.237 E(ANGL)=2048.119 | | E(DIHE)=1595.188 E(IMPR)=205.319 E(VDW )=322.998 E(ELEC)=-13930.762 | | E(HARM)=0.000 E(CDIH)=15.761 E(NCS )=0.000 E(NOE )=36.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.544 E(kin)=47.493 temperature=3.451 | | Etotal =81.279 grad(E)=0.200 E(BOND)=49.758 E(ANGL)=23.558 | | E(DIHE)=8.110 E(IMPR)=6.029 E(VDW )=34.724 E(ELEC)=52.960 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=4.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-333.236 E(kin)=6899.875 temperature=501.361 | | Etotal =-7233.110 grad(E)=37.086 E(BOND)=2321.392 E(ANGL)=2004.570 | | E(DIHE)=1667.180 E(IMPR)=197.299 E(VDW )=415.853 E(ELEC)=-13888.199 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=32.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.001 E(kin)=66.432 temperature=4.827 | | Etotal =206.834 grad(E)=0.450 E(BOND)=63.695 E(ANGL)=58.065 | | E(DIHE)=111.879 E(IMPR)=8.121 E(VDW )=146.651 E(ELEC)=120.064 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-844.540 E(kin)=6933.969 temperature=503.838 | | Etotal =-7778.508 grad(E)=36.265 E(BOND)=2272.581 E(ANGL)=1983.158 | | E(DIHE)=1577.354 E(IMPR)=220.628 E(VDW )=475.365 E(ELEC)=-14370.131 | | E(HARM)=0.000 E(CDIH)=27.806 E(NCS )=0.000 E(NOE )=34.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-765.341 E(kin)=6906.082 temperature=501.812 | | Etotal =-7671.423 grad(E)=36.397 E(BOND)=2252.917 E(ANGL)=2039.811 | | E(DIHE)=1567.083 E(IMPR)=206.454 E(VDW )=387.373 E(ELEC)=-14174.880 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=30.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.157 E(kin)=59.109 temperature=4.295 | | Etotal =69.514 grad(E)=0.428 E(BOND)=43.330 E(ANGL)=36.955 | | E(DIHE)=7.627 E(IMPR)=8.197 E(VDW )=51.454 E(ELEC)=109.765 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-441.262 E(kin)=6901.426 temperature=501.474 | | Etotal =-7342.688 grad(E)=36.914 E(BOND)=2304.273 E(ANGL)=2013.380 | | E(DIHE)=1642.156 E(IMPR)=199.588 E(VDW )=408.733 E(ELEC)=-13959.870 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=32.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.760 E(kin)=64.735 temperature=4.704 | | Etotal =263.278 grad(E)=0.536 E(BOND)=66.267 E(ANGL)=55.704 | | E(DIHE)=106.211 E(IMPR)=9.054 E(VDW )=130.169 E(ELEC)=170.978 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=6.702 | | 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 474226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1127.543 E(kin)=6938.536 temperature=504.170 | | Etotal =-8066.080 grad(E)=35.596 E(BOND)=2138.223 E(ANGL)=2001.687 | | E(DIHE)=1539.614 E(IMPR)=227.673 E(VDW )=493.254 E(ELEC)=-14514.395 | | E(HARM)=0.000 E(CDIH)=24.679 E(NCS )=0.000 E(NOE )=23.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-999.189 E(kin)=6915.109 temperature=502.468 | | Etotal =-7914.298 grad(E)=36.105 E(BOND)=2223.841 E(ANGL)=2053.694 | | E(DIHE)=1564.128 E(IMPR)=223.905 E(VDW )=478.490 E(ELEC)=-14505.757 | | E(HARM)=0.000 E(CDIH)=18.485 E(NCS )=0.000 E(NOE )=28.917 | | 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)=77.444 E(kin)=39.600 temperature=2.877 | | Etotal =82.618 grad(E)=0.331 E(BOND)=44.781 E(ANGL)=37.763 | | E(DIHE)=20.307 E(IMPR)=8.894 E(VDW )=23.935 E(ELEC)=35.939 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=2.625 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-552.847 E(kin)=6904.163 temperature=501.672 | | Etotal =-7457.010 grad(E)=36.752 E(BOND)=2288.187 E(ANGL)=2021.443 | | E(DIHE)=1626.550 E(IMPR)=204.451 E(VDW )=422.684 E(ELEC)=-14069.047 | | E(HARM)=0.000 E(CDIH)=17.178 E(NCS )=0.000 E(NOE )=31.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=317.661 E(kin)=60.795 temperature=4.418 | | Etotal =330.296 grad(E)=0.597 E(BOND)=70.351 E(ANGL)=55.023 | | E(DIHE)=100.406 E(IMPR)=13.267 E(VDW )=120.201 E(ELEC)=267.065 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.248 | | 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 480796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1250.204 E(kin)=6828.361 temperature=496.165 | | Etotal =-8078.565 grad(E)=36.183 E(BOND)=2237.714 E(ANGL)=2029.659 | | E(DIHE)=1504.194 E(IMPR)=241.109 E(VDW )=515.317 E(ELEC)=-14670.377 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=37.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1172.119 E(kin)=6895.275 temperature=501.027 | | Etotal =-8067.394 grad(E)=35.916 E(BOND)=2196.942 E(ANGL)=2034.057 | | E(DIHE)=1521.723 E(IMPR)=226.664 E(VDW )=474.056 E(ELEC)=-14571.567 | | E(HARM)=0.000 E(CDIH)=19.300 E(NCS )=0.000 E(NOE )=31.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.675 E(kin)=35.501 temperature=2.580 | | Etotal =65.931 grad(E)=0.251 E(BOND)=41.156 E(ANGL)=32.089 | | E(DIHE)=9.182 E(IMPR)=5.387 E(VDW )=32.663 E(ELEC)=70.043 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-656.059 E(kin)=6902.681 temperature=501.565 | | Etotal =-7558.741 grad(E)=36.613 E(BOND)=2272.979 E(ANGL)=2023.545 | | E(DIHE)=1609.079 E(IMPR)=208.154 E(VDW )=431.246 E(ELEC)=-14152.800 | | E(HARM)=0.000 E(CDIH)=17.532 E(NCS )=0.000 E(NOE )=31.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=371.237 E(kin)=57.455 temperature=4.175 | | Etotal =378.659 grad(E)=0.636 E(BOND)=74.586 E(ANGL)=52.122 | | E(DIHE)=99.706 E(IMPR)=14.834 E(VDW )=112.181 E(ELEC)=308.751 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1313.790 E(kin)=6838.848 temperature=496.927 | | Etotal =-8152.638 grad(E)=36.125 E(BOND)=2246.236 E(ANGL)=2047.729 | | E(DIHE)=1527.764 E(IMPR)=240.069 E(VDW )=497.098 E(ELEC)=-14766.925 | | E(HARM)=0.000 E(CDIH)=15.623 E(NCS )=0.000 E(NOE )=39.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1301.050 E(kin)=6889.271 temperature=500.590 | | Etotal =-8190.321 grad(E)=35.823 E(BOND)=2187.947 E(ANGL)=2045.897 | | E(DIHE)=1519.921 E(IMPR)=238.497 E(VDW )=469.574 E(ELEC)=-14708.531 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=38.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.883 E(kin)=34.567 temperature=2.512 | | Etotal =46.789 grad(E)=0.215 E(BOND)=37.353 E(ANGL)=36.086 | | E(DIHE)=12.393 E(IMPR)=4.216 E(VDW )=22.031 E(ELEC)=31.589 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=7.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-748.201 E(kin)=6900.766 temperature=501.426 | | Etotal =-7648.967 grad(E)=36.500 E(BOND)=2260.832 E(ANGL)=2026.739 | | E(DIHE)=1596.342 E(IMPR)=212.488 E(VDW )=436.722 E(ELEC)=-14232.190 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=32.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=411.442 E(kin)=54.975 temperature=3.995 | | Etotal =414.797 grad(E)=0.655 E(BOND)=76.505 E(ANGL)=50.752 | | E(DIHE)=97.552 E(IMPR)=17.432 E(VDW )=105.052 E(ELEC)=345.931 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=7.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1341.516 E(kin)=6878.171 temperature=499.784 | | Etotal =-8219.686 grad(E)=35.884 E(BOND)=2211.856 E(ANGL)=2013.151 | | E(DIHE)=1558.033 E(IMPR)=247.465 E(VDW )=449.524 E(ELEC)=-14742.989 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=29.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1389.220 E(kin)=6884.887 temperature=500.272 | | Etotal =-8274.106 grad(E)=35.718 E(BOND)=2176.480 E(ANGL)=2038.931 | | E(DIHE)=1538.485 E(IMPR)=248.969 E(VDW )=423.198 E(ELEC)=-14743.745 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=27.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.494 E(kin)=41.278 temperature=2.999 | | Etotal =51.046 grad(E)=0.135 E(BOND)=35.136 E(ANGL)=26.437 | | E(DIHE)=15.463 E(IMPR)=7.409 E(VDW )=30.262 E(ELEC)=22.545 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-828.328 E(kin)=6898.781 temperature=501.281 | | Etotal =-7727.109 grad(E)=36.402 E(BOND)=2250.288 E(ANGL)=2028.263 | | E(DIHE)=1589.110 E(IMPR)=217.048 E(VDW )=435.031 E(ELEC)=-14296.135 | | E(HARM)=0.000 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=439.651 E(kin)=53.712 temperature=3.903 | | Etotal =440.021 grad(E)=0.667 E(BOND)=77.807 E(ANGL)=48.554 | | E(DIHE)=93.397 E(IMPR)=20.453 E(VDW )=98.949 E(ELEC)=365.233 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1365.494 E(kin)=6842.569 temperature=497.197 | | Etotal =-8208.062 grad(E)=35.928 E(BOND)=2219.767 E(ANGL)=2031.464 | | E(DIHE)=1526.151 E(IMPR)=238.468 E(VDW )=416.331 E(ELEC)=-14688.137 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=33.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1360.529 E(kin)=6883.243 temperature=500.152 | | Etotal =-8243.772 grad(E)=35.791 E(BOND)=2180.024 E(ANGL)=2021.109 | | E(DIHE)=1540.398 E(IMPR)=239.195 E(VDW )=396.251 E(ELEC)=-14673.228 | | E(HARM)=0.000 E(CDIH)=18.244 E(NCS )=0.000 E(NOE )=34.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.300 E(kin)=40.731 temperature=2.960 | | Etotal =40.398 grad(E)=0.250 E(BOND)=32.480 E(ANGL)=24.430 | | E(DIHE)=13.432 E(IMPR)=3.924 E(VDW )=31.673 E(ELEC)=33.413 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-887.462 E(kin)=6897.054 temperature=501.156 | | Etotal =-7784.516 grad(E)=36.334 E(BOND)=2242.481 E(ANGL)=2027.468 | | E(DIHE)=1583.698 E(IMPR)=219.509 E(VDW )=430.722 E(ELEC)=-14338.034 | | E(HARM)=0.000 E(CDIH)=17.422 E(NCS )=0.000 E(NOE )=32.218 | | 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 450 steps ----------------------- | E(kin)+E(total)=447.008 E(kin)=52.656 temperature=3.826 | | Etotal =445.703 grad(E)=0.663 E(BOND)=77.370 E(ANGL)=46.550 | | E(DIHE)=89.488 E(IMPR)=20.543 E(VDW )=94.674 E(ELEC)=364.338 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=6.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1546.429 E(kin)=6910.558 temperature=502.137 | | Etotal =-8456.987 grad(E)=35.504 E(BOND)=2192.641 E(ANGL)=2004.907 | | E(DIHE)=1520.576 E(IMPR)=236.690 E(VDW )=424.187 E(ELEC)=-14892.226 | | E(HARM)=0.000 E(CDIH)=25.054 E(NCS )=0.000 E(NOE )=31.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1429.967 E(kin)=6905.005 temperature=501.734 | | Etotal =-8334.973 grad(E)=35.669 E(BOND)=2178.733 E(ANGL)=2011.337 | | E(DIHE)=1526.448 E(IMPR)=243.902 E(VDW )=435.692 E(ELEC)=-14780.457 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=32.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.408 E(kin)=36.730 temperature=2.669 | | Etotal =77.675 grad(E)=0.151 E(BOND)=34.263 E(ANGL)=33.742 | | E(DIHE)=4.240 E(IMPR)=5.609 E(VDW )=26.621 E(ELEC)=70.378 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-941.712 E(kin)=6897.849 temperature=501.214 | | Etotal =-7839.562 grad(E)=36.268 E(BOND)=2236.106 E(ANGL)=2025.855 | | E(DIHE)=1577.973 E(IMPR)=221.949 E(VDW )=431.219 E(ELEC)=-14382.276 | | E(HARM)=0.000 E(CDIH)=17.327 E(NCS )=0.000 E(NOE )=32.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=454.656 E(kin)=51.342 temperature=3.731 | | Etotal =454.599 grad(E)=0.661 E(BOND)=76.620 E(ANGL)=45.689 | | E(DIHE)=86.626 E(IMPR)=20.892 E(VDW )=90.221 E(ELEC)=370.917 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1533.771 E(kin)=6868.526 temperature=499.083 | | Etotal =-8402.297 grad(E)=35.687 E(BOND)=2246.704 E(ANGL)=1981.498 | | E(DIHE)=1514.826 E(IMPR)=235.444 E(VDW )=435.638 E(ELEC)=-14866.984 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=34.873 | | 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)=-1540.665 E(kin)=6879.475 temperature=499.879 | | Etotal =-8420.140 grad(E)=35.528 E(BOND)=2179.599 E(ANGL)=2003.788 | | E(DIHE)=1515.632 E(IMPR)=233.247 E(VDW )=509.084 E(ELEC)=-14911.790 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=34.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.186 E(kin)=45.195 temperature=3.284 | | Etotal =57.144 grad(E)=0.189 E(BOND)=28.579 E(ANGL)=37.833 | | E(DIHE)=8.945 E(IMPR)=4.989 E(VDW )=55.602 E(ELEC)=42.307 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-996.162 E(kin)=6896.179 temperature=501.092 | | Etotal =-7892.342 grad(E)=36.201 E(BOND)=2230.969 E(ANGL)=2023.849 | | E(DIHE)=1572.305 E(IMPR)=222.976 E(VDW )=438.298 E(ELEC)=-14430.414 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=32.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=466.607 E(kin)=51.087 temperature=3.712 | | Etotal =464.787 grad(E)=0.668 E(BOND)=75.333 E(ANGL)=45.476 | | E(DIHE)=84.560 E(IMPR)=20.239 E(VDW )=90.454 E(ELEC)=385.237 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1643.310 E(kin)=6877.107 temperature=499.707 | | Etotal =-8520.417 grad(E)=35.477 E(BOND)=2171.006 E(ANGL)=1950.654 | | E(DIHE)=1475.094 E(IMPR)=252.712 E(VDW )=295.512 E(ELEC)=-14719.718 | | E(HARM)=0.000 E(CDIH)=21.268 E(NCS )=0.000 E(NOE )=33.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1580.508 E(kin)=6894.435 temperature=500.966 | | Etotal =-8474.943 grad(E)=35.431 E(BOND)=2167.163 E(ANGL)=2015.314 | | E(DIHE)=1488.483 E(IMPR)=237.182 E(VDW )=378.896 E(ELEC)=-14811.182 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=32.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.954 E(kin)=33.570 temperature=2.439 | | Etotal =44.921 grad(E)=0.127 E(BOND)=28.704 E(ANGL)=24.952 | | E(DIHE)=13.920 E(IMPR)=5.628 E(VDW )=38.214 E(ELEC)=31.408 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=5.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1044.858 E(kin)=6896.034 temperature=501.082 | | Etotal =-7940.892 grad(E)=36.136 E(BOND)=2225.652 E(ANGL)=2023.137 | | E(DIHE)=1565.320 E(IMPR)=224.160 E(VDW )=433.348 E(ELEC)=-14462.145 | | E(HARM)=0.000 E(CDIH)=17.113 E(NCS )=0.000 E(NOE )=32.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=475.118 E(kin)=49.866 temperature=3.623 | | Etotal =473.414 grad(E)=0.675 E(BOND)=74.711 E(ANGL)=44.195 | | E(DIHE)=84.305 E(IMPR)=19.838 E(VDW )=88.834 E(ELEC)=383.663 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1699.083 E(kin)=6859.481 temperature=498.426 | | Etotal =-8558.564 grad(E)=35.559 E(BOND)=2168.050 E(ANGL)=1935.871 | | E(DIHE)=1499.899 E(IMPR)=252.449 E(VDW )=344.101 E(ELEC)=-14803.302 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=31.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.417 E(kin)=6887.492 temperature=500.461 | | Etotal =-8552.909 grad(E)=35.399 E(BOND)=2153.443 E(ANGL)=1971.897 | | E(DIHE)=1502.949 E(IMPR)=243.555 E(VDW )=322.094 E(ELEC)=-14793.059 | | E(HARM)=0.000 E(CDIH)=16.176 E(NCS )=0.000 E(NOE )=30.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.701 E(kin)=32.121 temperature=2.334 | | Etotal =44.095 grad(E)=0.186 E(BOND)=34.665 E(ANGL)=24.206 | | E(DIHE)=12.684 E(IMPR)=4.394 E(VDW )=48.457 E(ELEC)=96.120 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=3.740 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1092.593 E(kin)=6895.377 temperature=501.034 | | Etotal =-7987.970 grad(E)=36.080 E(BOND)=2220.097 E(ANGL)=2019.196 | | E(DIHE)=1560.522 E(IMPR)=225.651 E(VDW )=424.790 E(ELEC)=-14487.600 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=32.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=485.586 E(kin)=48.784 temperature=3.545 | | Etotal =483.349 grad(E)=0.679 E(BOND)=74.934 E(ANGL)=45.105 | | E(DIHE)=82.760 E(IMPR)=19.786 E(VDW )=91.345 E(ELEC)=379.949 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1585.469 E(kin)=6909.330 temperature=502.048 | | Etotal =-8494.799 grad(E)=35.231 E(BOND)=2113.606 E(ANGL)=1978.895 | | E(DIHE)=1526.948 E(IMPR)=238.575 E(VDW )=330.374 E(ELEC)=-14732.674 | | E(HARM)=0.000 E(CDIH)=16.880 E(NCS )=0.000 E(NOE )=32.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1651.367 E(kin)=6866.925 temperature=498.967 | | Etotal =-8518.292 grad(E)=35.479 E(BOND)=2160.003 E(ANGL)=1987.436 | | E(DIHE)=1508.158 E(IMPR)=247.631 E(VDW )=392.286 E(ELEC)=-14864.118 | | E(HARM)=0.000 E(CDIH)=15.434 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)=39.119 E(kin)=37.989 temperature=2.760 | | Etotal =54.629 grad(E)=0.221 E(BOND)=32.893 E(ANGL)=34.589 | | E(DIHE)=7.725 E(IMPR)=4.399 E(VDW )=53.332 E(ELEC)=73.680 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1132.506 E(kin)=6893.344 temperature=500.886 | | Etotal =-8025.850 grad(E)=36.037 E(BOND)=2215.805 E(ANGL)=2016.927 | | E(DIHE)=1556.782 E(IMPR)=227.221 E(VDW )=422.468 E(ELEC)=-14514.494 | | E(HARM)=0.000 E(CDIH)=16.926 E(NCS )=0.000 E(NOE )=32.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=489.663 E(kin)=48.648 temperature=3.535 | | Etotal =485.599 grad(E)=0.675 E(BOND)=74.369 E(ANGL)=45.183 | | E(DIHE)=80.908 E(IMPR)=19.923 E(VDW )=89.561 E(ELEC)=379.262 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1614.018 E(kin)=6926.016 temperature=503.260 | | Etotal =-8540.034 grad(E)=35.159 E(BOND)=2092.976 E(ANGL)=2030.151 | | E(DIHE)=1502.604 E(IMPR)=242.067 E(VDW )=268.129 E(ELEC)=-14706.773 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=19.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.299 E(kin)=6885.271 temperature=500.300 | | Etotal =-8511.571 grad(E)=35.507 E(BOND)=2160.996 E(ANGL)=1984.236 | | E(DIHE)=1502.335 E(IMPR)=243.815 E(VDW )=332.565 E(ELEC)=-14781.928 | | E(HARM)=0.000 E(CDIH)=18.213 E(NCS )=0.000 E(NOE )=28.198 | | 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)=26.027 E(kin)=42.658 temperature=3.100 | | Etotal =45.335 grad(E)=0.266 E(BOND)=37.821 E(ANGL)=38.828 | | E(DIHE)=16.047 E(IMPR)=6.000 E(VDW )=28.720 E(ELEC)=36.308 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1165.425 E(kin)=6892.806 temperature=500.847 | | Etotal =-8058.231 grad(E)=36.001 E(BOND)=2212.151 E(ANGL)=2014.748 | | E(DIHE)=1553.152 E(IMPR)=228.328 E(VDW )=416.474 E(ELEC)=-14532.323 | | E(HARM)=0.000 E(CDIH)=17.012 E(NCS )=0.000 E(NOE )=32.226 | | 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 750 steps ----------------------- | E(kin)+E(total)=488.879 E(kin)=48.314 temperature=3.511 | | Etotal =484.667 grad(E)=0.669 E(BOND)=73.786 E(ANGL)=45.523 | | E(DIHE)=79.444 E(IMPR)=19.748 E(VDW )=89.690 E(ELEC)=372.544 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1717.585 E(kin)=6898.445 temperature=501.257 | | Etotal =-8616.030 grad(E)=35.332 E(BOND)=2146.878 E(ANGL)=1976.346 | | E(DIHE)=1504.870 E(IMPR)=239.530 E(VDW )=307.460 E(ELEC)=-14832.056 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=27.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1648.738 E(kin)=6894.467 temperature=500.968 | | Etotal =-8543.205 grad(E)=35.447 E(BOND)=2146.059 E(ANGL)=1997.636 | | E(DIHE)=1506.805 E(IMPR)=257.425 E(VDW )=279.570 E(ELEC)=-14772.613 | | E(HARM)=0.000 E(CDIH)=17.925 E(NCS )=0.000 E(NOE )=23.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.593 E(kin)=37.583 temperature=2.731 | | Etotal =48.869 grad(E)=0.251 E(BOND)=32.460 E(ANGL)=31.051 | | E(DIHE)=13.270 E(IMPR)=10.544 E(VDW )=42.865 E(ELEC)=53.975 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=2.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1195.632 E(kin)=6892.910 temperature=500.855 | | Etotal =-8088.542 grad(E)=35.967 E(BOND)=2208.020 E(ANGL)=2013.678 | | E(DIHE)=1550.255 E(IMPR)=230.146 E(VDW )=407.918 E(ELEC)=-14547.341 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=31.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=487.643 E(kin)=47.716 temperature=3.467 | | Etotal =483.892 grad(E)=0.665 E(BOND)=73.661 E(ANGL)=44.947 | | E(DIHE)=77.806 E(IMPR)=20.547 E(VDW )=93.566 E(ELEC)=365.622 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1818.950 E(kin)=6887.922 temperature=500.492 | | Etotal =-8706.872 grad(E)=35.135 E(BOND)=2091.336 E(ANGL)=2005.042 | | E(DIHE)=1495.456 E(IMPR)=227.975 E(VDW )=350.621 E(ELEC)=-14925.816 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=31.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.132 E(kin)=6892.532 temperature=500.827 | | Etotal =-8674.663 grad(E)=35.315 E(BOND)=2130.490 E(ANGL)=1976.172 | | E(DIHE)=1495.725 E(IMPR)=236.862 E(VDW )=348.184 E(ELEC)=-14904.123 | | E(HARM)=0.000 E(CDIH)=16.666 E(NCS )=0.000 E(NOE )=25.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.512 E(kin)=34.158 temperature=2.482 | | Etotal =39.029 grad(E)=0.148 E(BOND)=31.141 E(ANGL)=28.146 | | E(DIHE)=8.357 E(IMPR)=6.116 E(VDW )=18.297 E(ELEC)=41.759 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1230.132 E(kin)=6892.888 temperature=500.853 | | Etotal =-8123.020 grad(E)=35.928 E(BOND)=2203.460 E(ANGL)=2011.472 | | E(DIHE)=1547.048 E(IMPR)=230.541 E(VDW )=404.404 E(ELEC)=-14568.328 | | E(HARM)=0.000 E(CDIH)=17.045 E(NCS )=0.000 E(NOE )=31.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=492.859 E(kin)=47.026 temperature=3.417 | | Etotal =489.374 grad(E)=0.664 E(BOND)=74.139 E(ANGL)=45.010 | | E(DIHE)=76.592 E(IMPR)=20.051 E(VDW )=91.961 E(ELEC)=364.645 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1830.269 E(kin)=6927.107 temperature=503.340 | | Etotal =-8757.377 grad(E)=35.224 E(BOND)=2132.886 E(ANGL)=1898.819 | | E(DIHE)=1473.397 E(IMPR)=216.051 E(VDW )=248.545 E(ELEC)=-14768.691 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=23.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1825.349 E(kin)=6884.474 temperature=500.242 | | Etotal =-8709.823 grad(E)=35.240 E(BOND)=2131.526 E(ANGL)=1969.736 | | E(DIHE)=1481.081 E(IMPR)=226.803 E(VDW )=312.037 E(ELEC)=-14875.324 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=28.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.125 E(kin)=33.598 temperature=2.441 | | Etotal =34.772 grad(E)=0.271 E(BOND)=46.927 E(ANGL)=31.947 | | E(DIHE)=4.838 E(IMPR)=3.791 E(VDW )=37.061 E(ELEC)=57.458 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1263.200 E(kin)=6892.420 temperature=500.819 | | Etotal =-8155.620 grad(E)=35.890 E(BOND)=2199.463 E(ANGL)=2009.153 | | E(DIHE)=1543.383 E(IMPR)=230.334 E(VDW )=399.273 E(ELEC)=-14585.383 | | E(HARM)=0.000 E(CDIH)=16.967 E(NCS )=0.000 E(NOE )=31.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=498.007 E(kin)=46.423 temperature=3.373 | | Etotal =494.284 grad(E)=0.667 E(BOND)=74.733 E(ANGL)=45.403 | | E(DIHE)=75.961 E(IMPR)=19.526 E(VDW )=92.255 E(ELEC)=361.535 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=6.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1728.426 E(kin)=6879.622 temperature=499.889 | | Etotal =-8608.048 grad(E)=35.488 E(BOND)=2135.545 E(ANGL)=2003.530 | | E(DIHE)=1486.119 E(IMPR)=240.499 E(VDW )=220.551 E(ELEC)=-14733.942 | | E(HARM)=0.000 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.670 E(kin)=6867.518 temperature=499.010 | | Etotal =-8653.188 grad(E)=35.323 E(BOND)=2134.027 E(ANGL)=1955.732 | | E(DIHE)=1485.586 E(IMPR)=232.612 E(VDW )=240.999 E(ELEC)=-14744.213 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=26.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.646 E(kin)=40.479 temperature=2.941 | | Etotal =71.565 grad(E)=0.231 E(BOND)=45.922 E(ANGL)=30.339 | | E(DIHE)=8.993 E(IMPR)=5.980 E(VDW )=17.093 E(ELEC)=51.810 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=4.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1290.698 E(kin)=6891.110 temperature=500.724 | | Etotal =-8181.808 grad(E)=35.860 E(BOND)=2196.019 E(ANGL)=2006.342 | | E(DIHE)=1540.341 E(IMPR)=230.454 E(VDW )=390.943 E(ELEC)=-14593.743 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=30.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=498.767 E(kin)=46.463 temperature=3.376 | | Etotal =494.036 grad(E)=0.664 E(BOND)=74.937 E(ANGL)=46.300 | | E(DIHE)=75.082 E(IMPR)=19.061 E(VDW )=96.579 E(ELEC)=353.875 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1900.711 E(kin)=6798.836 temperature=494.019 | | Etotal =-8699.546 grad(E)=35.451 E(BOND)=2145.716 E(ANGL)=2014.238 | | E(DIHE)=1493.688 E(IMPR)=216.685 E(VDW )=230.787 E(ELEC)=-14837.716 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=18.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.845 E(kin)=6900.679 temperature=501.419 | | Etotal =-8725.524 grad(E)=35.244 E(BOND)=2122.508 E(ANGL)=1990.094 | | E(DIHE)=1492.350 E(IMPR)=223.079 E(VDW )=235.688 E(ELEC)=-14824.360 | | E(HARM)=0.000 E(CDIH)=15.437 E(NCS )=0.000 E(NOE )=19.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.644 E(kin)=39.320 temperature=2.857 | | Etotal =73.961 grad(E)=0.245 E(BOND)=53.574 E(ANGL)=33.994 | | E(DIHE)=7.997 E(IMPR)=9.848 E(VDW )=36.185 E(ELEC)=39.683 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=4.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1317.406 E(kin)=6891.588 temperature=500.759 | | Etotal =-8208.994 grad(E)=35.830 E(BOND)=2192.344 E(ANGL)=2005.529 | | E(DIHE)=1537.941 E(IMPR)=230.085 E(VDW )=383.180 E(ELEC)=-14605.274 | | E(HARM)=0.000 E(CDIH)=16.833 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=500.132 E(kin)=46.179 temperature=3.355 | | Etotal =496.169 grad(E)=0.663 E(BOND)=75.730 E(ANGL)=45.900 | | E(DIHE)=73.946 E(IMPR)=18.777 E(VDW )=100.357 E(ELEC)=348.670 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1802.422 E(kin)=6939.853 temperature=504.266 | | Etotal =-8742.275 grad(E)=35.096 E(BOND)=2107.691 E(ANGL)=1969.637 | | E(DIHE)=1469.050 E(IMPR)=238.937 E(VDW )=228.218 E(ELEC)=-14797.220 | | E(HARM)=0.000 E(CDIH)=13.390 E(NCS )=0.000 E(NOE )=28.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.997 E(kin)=6872.391 temperature=499.364 | | Etotal =-8696.388 grad(E)=35.204 E(BOND)=2113.182 E(ANGL)=1995.859 | | E(DIHE)=1482.450 E(IMPR)=233.571 E(VDW )=219.620 E(ELEC)=-14780.066 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=24.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.124 E(kin)=33.400 temperature=2.427 | | Etotal =34.934 grad(E)=0.279 E(BOND)=42.047 E(ANGL)=34.605 | | E(DIHE)=10.578 E(IMPR)=7.386 E(VDW )=30.462 E(ELEC)=45.313 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1341.529 E(kin)=6890.674 temperature=500.692 | | Etotal =-8232.203 grad(E)=35.800 E(BOND)=2188.574 E(ANGL)=2005.069 | | E(DIHE)=1535.299 E(IMPR)=230.251 E(VDW )=375.391 E(ELEC)=-14613.597 | | E(HARM)=0.000 E(CDIH)=16.731 E(NCS )=0.000 E(NOE )=30.079 | | 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 1050 steps ----------------------- | E(kin)+E(total)=499.890 E(kin)=45.834 temperature=3.330 | | Etotal =495.270 grad(E)=0.663 E(BOND)=76.356 E(ANGL)=45.473 | | E(DIHE)=73.161 E(IMPR)=18.410 E(VDW )=104.160 E(ELEC)=342.440 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1705.542 E(kin)=6914.405 temperature=502.417 | | Etotal =-8619.948 grad(E)=34.912 E(BOND)=2076.585 E(ANGL)=1987.557 | | E(DIHE)=1492.608 E(IMPR)=225.176 E(VDW )=264.721 E(ELEC)=-14707.587 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.788 E(kin)=6867.768 temperature=499.028 | | Etotal =-8670.556 grad(E)=35.238 E(BOND)=2118.956 E(ANGL)=1973.921 | | E(DIHE)=1480.207 E(IMPR)=231.132 E(VDW )=228.723 E(ELEC)=-14745.666 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=26.459 | | 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)=45.532 E(kin)=43.378 temperature=3.152 | | Etotal =67.983 grad(E)=0.185 E(BOND)=40.157 E(ANGL)=31.088 | | E(DIHE)=10.236 E(IMPR)=8.120 E(VDW )=22.350 E(ELEC)=39.835 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=2.876 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1362.495 E(kin)=6889.633 temperature=500.617 | | Etotal =-8252.128 grad(E)=35.774 E(BOND)=2185.410 E(ANGL)=2003.653 | | E(DIHE)=1532.795 E(IMPR)=230.291 E(VDW )=368.724 E(ELEC)=-14619.600 | | E(HARM)=0.000 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=29.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=497.852 E(kin)=45.974 temperature=3.341 | | Etotal =492.636 grad(E)=0.660 E(BOND)=76.478 E(ANGL)=45.385 | | E(DIHE)=72.427 E(IMPR)=18.071 E(VDW )=106.359 E(ELEC)=335.803 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1831.201 E(kin)=6948.632 temperature=504.904 | | Etotal =-8779.833 grad(E)=34.967 E(BOND)=2086.601 E(ANGL)=1964.711 | | E(DIHE)=1462.157 E(IMPR)=220.163 E(VDW )=177.370 E(ELEC)=-14734.007 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=32.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.429 E(kin)=6898.122 temperature=501.234 | | Etotal =-8636.551 grad(E)=35.341 E(BOND)=2124.122 E(ANGL)=2004.704 | | E(DIHE)=1473.166 E(IMPR)=224.446 E(VDW )=225.862 E(ELEC)=-14732.638 | | E(HARM)=0.000 E(CDIH)=18.309 E(NCS )=0.000 E(NOE )=25.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.000 E(kin)=37.918 temperature=2.755 | | Etotal =64.226 grad(E)=0.219 E(BOND)=51.006 E(ANGL)=37.825 | | E(DIHE)=9.957 E(IMPR)=5.082 E(VDW )=25.877 E(ELEC)=27.169 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1378.840 E(kin)=6890.002 temperature=500.644 | | Etotal =-8268.842 grad(E)=35.755 E(BOND)=2182.745 E(ANGL)=2003.699 | | E(DIHE)=1530.202 E(IMPR)=230.037 E(VDW )=362.513 E(ELEC)=-14624.515 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=29.722 | | 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 1150 steps ----------------------- | E(kin)+E(total)=492.989 E(kin)=45.686 temperature=3.320 | | Etotal =488.327 grad(E)=0.653 E(BOND)=76.576 E(ANGL)=45.083 | | E(DIHE)=71.902 E(IMPR)=17.746 E(VDW )=108.159 E(ELEC)=329.279 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1751.775 E(kin)=6915.254 temperature=502.478 | | Etotal =-8667.029 grad(E)=35.281 E(BOND)=2197.320 E(ANGL)=1972.944 | | E(DIHE)=1479.063 E(IMPR)=228.332 E(VDW )=189.132 E(ELEC)=-14766.487 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.829 E(kin)=6870.836 temperature=499.251 | | Etotal =-8662.666 grad(E)=35.334 E(BOND)=2127.364 E(ANGL)=2006.920 | | E(DIHE)=1474.832 E(IMPR)=219.157 E(VDW )=189.183 E(ELEC)=-14725.561 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=28.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.769 E(kin)=44.772 temperature=3.253 | | Etotal =53.769 grad(E)=0.284 E(BOND)=45.591 E(ANGL)=41.107 | | E(DIHE)=9.649 E(IMPR)=4.789 E(VDW )=21.949 E(ELEC)=28.189 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1396.048 E(kin)=6889.203 temperature=500.585 | | Etotal =-8285.251 grad(E)=35.738 E(BOND)=2180.437 E(ANGL)=2003.833 | | E(DIHE)=1527.895 E(IMPR)=229.583 E(VDW )=355.291 E(ELEC)=-14628.725 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=29.674 | | 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 1200 steps ----------------------- | E(kin)+E(total)=489.672 E(kin)=45.809 temperature=3.329 | | Etotal =484.604 grad(E)=0.647 E(BOND)=76.345 E(ANGL)=44.929 | | E(DIHE)=71.279 E(IMPR)=17.535 E(VDW )=111.492 E(ELEC)=323.029 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=6.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1727.185 E(kin)=6855.299 temperature=498.122 | | Etotal =-8582.485 grad(E)=35.256 E(BOND)=2150.864 E(ANGL)=1947.602 | | E(DIHE)=1485.090 E(IMPR)=232.013 E(VDW )=177.405 E(ELEC)=-14624.392 | | E(HARM)=0.000 E(CDIH)=17.882 E(NCS )=0.000 E(NOE )=31.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1725.257 E(kin)=6877.255 temperature=499.717 | | Etotal =-8602.512 grad(E)=35.386 E(BOND)=2129.704 E(ANGL)=2010.376 | | E(DIHE)=1473.225 E(IMPR)=221.913 E(VDW )=187.994 E(ELEC)=-14670.595 | | E(HARM)=0.000 E(CDIH)=18.413 E(NCS )=0.000 E(NOE )=26.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.108 E(kin)=36.914 temperature=2.682 | | Etotal =50.015 grad(E)=0.154 E(BOND)=36.254 E(ANGL)=39.367 | | E(DIHE)=8.488 E(IMPR)=4.653 E(VDW )=10.237 E(ELEC)=34.038 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1409.217 E(kin)=6888.725 temperature=500.551 | | Etotal =-8297.942 grad(E)=35.724 E(BOND)=2178.408 E(ANGL)=2004.095 | | E(DIHE)=1525.708 E(IMPR)=229.277 E(VDW )=348.599 E(ELEC)=-14630.400 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=484.163 E(kin)=45.546 temperature=3.310 | | Etotal =478.970 grad(E)=0.639 E(BOND)=75.808 E(ANGL)=44.738 | | E(DIHE)=70.676 E(IMPR)=17.271 E(VDW )=114.071 E(ELEC)=316.682 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1639.868 E(kin)=6840.700 temperature=497.061 | | Etotal =-8480.568 grad(E)=35.511 E(BOND)=2169.568 E(ANGL)=1967.784 | | E(DIHE)=1500.387 E(IMPR)=225.048 E(VDW )=224.104 E(ELEC)=-14609.962 | | E(HARM)=0.000 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.067 E(kin)=6869.863 temperature=499.180 | | Etotal =-8571.930 grad(E)=35.316 E(BOND)=2127.733 E(ANGL)=2004.742 | | E(DIHE)=1483.068 E(IMPR)=238.961 E(VDW )=196.754 E(ELEC)=-14665.022 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=25.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.868 E(kin)=31.351 temperature=2.278 | | Etotal =43.001 grad(E)=0.152 E(BOND)=27.789 E(ANGL)=28.071 | | E(DIHE)=9.635 E(IMPR)=10.811 E(VDW )=18.827 E(ELEC)=40.598 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1420.480 E(kin)=6888.000 temperature=500.498 | | Etotal =-8308.480 grad(E)=35.708 E(BOND)=2176.459 E(ANGL)=2004.119 | | E(DIHE)=1524.068 E(IMPR)=229.649 E(VDW )=342.759 E(ELEC)=-14631.732 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=478.110 E(kin)=45.229 temperature=3.286 | | Etotal =472.690 grad(E)=0.632 E(BOND)=75.170 E(ANGL)=44.214 | | E(DIHE)=69.813 E(IMPR)=17.170 E(VDW )=115.664 E(ELEC)=310.706 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1731.552 E(kin)=6836.054 temperature=496.724 | | Etotal =-8567.606 grad(E)=35.047 E(BOND)=2134.961 E(ANGL)=1895.868 | | E(DIHE)=1483.312 E(IMPR)=218.087 E(VDW )=167.606 E(ELEC)=-14503.321 | | E(HARM)=0.000 E(CDIH)=16.038 E(NCS )=0.000 E(NOE )=19.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1718.489 E(kin)=6891.395 temperature=500.745 | | Etotal =-8609.884 grad(E)=35.222 E(BOND)=2125.709 E(ANGL)=1966.744 | | E(DIHE)=1485.808 E(IMPR)=225.712 E(VDW )=181.674 E(ELEC)=-14637.770 | | E(HARM)=0.000 E(CDIH)=17.117 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.574 E(kin)=43.747 temperature=3.179 | | Etotal =53.866 grad(E)=0.306 E(BOND)=39.061 E(ANGL)=37.803 | | E(DIHE)=6.960 E(IMPR)=7.182 E(VDW )=14.286 E(ELEC)=48.480 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1431.517 E(kin)=6888.126 temperature=500.507 | | Etotal =-8319.643 grad(E)=35.690 E(BOND)=2174.579 E(ANGL)=2002.735 | | E(DIHE)=1522.651 E(IMPR)=229.503 E(VDW )=336.793 E(ELEC)=-14631.955 | | E(HARM)=0.000 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=29.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=472.621 E(kin)=45.179 temperature=3.283 | | Etotal =467.449 grad(E)=0.630 E(BOND)=74.764 E(ANGL)=44.556 | | E(DIHE)=68.901 E(IMPR)=16.922 E(VDW )=117.540 E(ELEC)=305.042 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=6.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1664.170 E(kin)=6847.389 temperature=497.547 | | Etotal =-8511.559 grad(E)=35.397 E(BOND)=2159.895 E(ANGL)=1957.100 | | E(DIHE)=1480.591 E(IMPR)=219.649 E(VDW )=276.228 E(ELEC)=-14644.583 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=23.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1670.045 E(kin)=6874.365 temperature=499.507 | | Etotal =-8544.410 grad(E)=35.322 E(BOND)=2136.468 E(ANGL)=1993.711 | | E(DIHE)=1468.914 E(IMPR)=223.990 E(VDW )=230.094 E(ELEC)=-14638.512 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=26.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.453 E(kin)=42.142 temperature=3.062 | | Etotal =38.091 grad(E)=0.152 E(BOND)=43.850 E(ANGL)=28.894 | | E(DIHE)=5.814 E(IMPR)=9.902 E(VDW )=52.603 E(ELEC)=67.349 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1440.036 E(kin)=6887.634 temperature=500.471 | | Etotal =-8327.670 grad(E)=35.677 E(BOND)=2173.218 E(ANGL)=2002.413 | | E(DIHE)=1520.732 E(IMPR)=229.306 E(VDW )=332.982 E(ELEC)=-14632.189 | | E(HARM)=0.000 E(CDIH)=16.732 E(NCS )=0.000 E(NOE )=29.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=466.223 E(kin)=45.147 temperature=3.280 | | Etotal =460.973 grad(E)=0.623 E(BOND)=74.220 E(ANGL)=44.124 | | E(DIHE)=68.399 E(IMPR)=16.753 E(VDW )=117.529 E(ELEC)=299.819 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1650.966 E(kin)=6920.797 temperature=502.881 | | Etotal =-8571.763 grad(E)=35.486 E(BOND)=2139.944 E(ANGL)=1994.252 | | E(DIHE)=1461.486 E(IMPR)=231.686 E(VDW )=106.427 E(ELEC)=-14555.064 | | E(HARM)=0.000 E(CDIH)=25.918 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1628.885 E(kin)=6882.048 temperature=500.066 | | Etotal =-8510.933 grad(E)=35.389 E(BOND)=2134.590 E(ANGL)=2009.713 | | E(DIHE)=1488.182 E(IMPR)=219.596 E(VDW )=167.129 E(ELEC)=-14572.521 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=26.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.929 E(kin)=38.829 temperature=2.821 | | Etotal =43.668 grad(E)=0.228 E(BOND)=36.196 E(ANGL)=24.740 | | E(DIHE)=8.821 E(IMPR)=6.313 E(VDW )=49.882 E(ELEC)=32.219 | | E(HARM)=0.000 E(CDIH)=5.674 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1446.548 E(kin)=6887.442 temperature=500.457 | | Etotal =-8333.990 grad(E)=35.667 E(BOND)=2171.886 E(ANGL)=2002.665 | | E(DIHE)=1519.610 E(IMPR)=228.972 E(VDW )=327.263 E(ELEC)=-14630.132 | | E(HARM)=0.000 E(CDIH)=16.685 E(NCS )=0.000 E(NOE )=29.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=459.430 E(kin)=44.955 temperature=3.267 | | Etotal =454.261 grad(E)=0.616 E(BOND)=73.577 E(ANGL)=43.620 | | E(DIHE)=67.491 E(IMPR)=16.598 E(VDW )=119.743 E(ELEC)=294.866 | | E(HARM)=0.000 E(CDIH)=4.606 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 554880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1729.789 E(kin)=6870.341 temperature=499.215 | | Etotal =-8600.131 grad(E)=35.129 E(BOND)=2121.590 E(ANGL)=2022.470 | | E(DIHE)=1472.920 E(IMPR)=206.026 E(VDW )=169.931 E(ELEC)=-14643.452 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=36.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.869 E(kin)=6888.608 temperature=500.542 | | Etotal =-8603.477 grad(E)=35.232 E(BOND)=2124.947 E(ANGL)=1985.562 | | E(DIHE)=1473.994 E(IMPR)=229.055 E(VDW )=139.487 E(ELEC)=-14597.298 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=25.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.739 E(kin)=34.662 temperature=2.519 | | Etotal =35.122 grad(E)=0.195 E(BOND)=36.282 E(ANGL)=26.580 | | E(DIHE)=10.892 E(IMPR)=8.827 E(VDW )=14.716 E(ELEC)=30.411 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1455.492 E(kin)=6887.480 temperature=500.460 | | Etotal =-8342.973 grad(E)=35.652 E(BOND)=2170.322 E(ANGL)=2002.095 | | E(DIHE)=1518.089 E(IMPR)=228.974 E(VDW )=321.004 E(ELEC)=-14629.037 | | E(HARM)=0.000 E(CDIH)=16.635 E(NCS )=0.000 E(NOE )=28.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=454.287 E(kin)=44.651 temperature=3.244 | | Etotal =449.283 grad(E)=0.611 E(BOND)=73.130 E(ANGL)=43.269 | | E(DIHE)=66.890 E(IMPR)=16.398 E(VDW )=122.490 E(ELEC)=290.023 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1744.601 E(kin)=6809.827 temperature=494.818 | | Etotal =-8554.428 grad(E)=35.354 E(BOND)=2150.861 E(ANGL)=2025.899 | | E(DIHE)=1463.379 E(IMPR)=220.532 E(VDW )=209.836 E(ELEC)=-14665.593 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=17.231 | | 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)=-1757.874 E(kin)=6882.576 temperature=500.104 | | Etotal =-8640.451 grad(E)=35.123 E(BOND)=2111.958 E(ANGL)=1978.133 | | E(DIHE)=1468.659 E(IMPR)=210.387 E(VDW )=134.939 E(ELEC)=-14588.195 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.503 E(kin)=36.607 temperature=2.660 | | Etotal =36.804 grad(E)=0.218 E(BOND)=34.864 E(ANGL)=32.314 | | E(DIHE)=4.110 E(IMPR)=7.454 E(VDW )=45.778 E(ELEC)=38.394 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=6.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1465.247 E(kin)=6887.322 temperature=500.449 | | Etotal =-8352.569 grad(E)=35.635 E(BOND)=2168.439 E(ANGL)=2001.322 | | E(DIHE)=1516.495 E(IMPR)=228.375 E(VDW )=315.002 E(ELEC)=-14627.720 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=28.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=450.091 E(kin)=44.423 temperature=3.228 | | Etotal =445.141 grad(E)=0.610 E(BOND)=72.945 E(ANGL)=43.168 | | E(DIHE)=66.383 E(IMPR)=16.517 E(VDW )=125.173 E(ELEC)=285.481 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=6.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1695.898 E(kin)=6895.533 temperature=501.045 | | Etotal =-8591.431 grad(E)=35.432 E(BOND)=2090.422 E(ANGL)=2012.318 | | E(DIHE)=1461.449 E(IMPR)=241.828 E(VDW )=110.321 E(ELEC)=-14552.934 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=27.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1661.471 E(kin)=6877.039 temperature=499.702 | | Etotal =-8538.510 grad(E)=35.231 E(BOND)=2118.928 E(ANGL)=1995.609 | | E(DIHE)=1461.746 E(IMPR)=230.115 E(VDW )=139.444 E(ELEC)=-14527.686 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=28.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.247 E(kin)=45.468 temperature=3.304 | | Etotal =54.935 grad(E)=0.176 E(BOND)=32.492 E(ANGL)=28.869 | | E(DIHE)=7.435 E(IMPR)=6.889 E(VDW )=53.564 E(ELEC)=65.777 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1471.379 E(kin)=6887.001 temperature=500.425 | | Etotal =-8358.379 grad(E)=35.623 E(BOND)=2166.892 E(ANGL)=2001.143 | | E(DIHE)=1514.784 E(IMPR)=228.429 E(VDW )=309.516 E(ELEC)=-14624.594 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=28.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=444.385 E(kin)=44.492 temperature=3.233 | | Etotal =439.430 grad(E)=0.605 E(BOND)=72.539 E(ANGL)=42.805 | | E(DIHE)=66.042 E(IMPR)=16.305 E(VDW )=127.284 E(ELEC)=281.764 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1666.670 E(kin)=6890.863 temperature=500.706 | | Etotal =-8557.533 grad(E)=35.278 E(BOND)=2054.529 E(ANGL)=2046.417 | | E(DIHE)=1479.513 E(IMPR)=227.295 E(VDW )=117.456 E(ELEC)=-14520.829 | | E(HARM)=0.000 E(CDIH)=15.107 E(NCS )=0.000 E(NOE )=22.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.501 E(kin)=6877.755 temperature=499.754 | | Etotal =-8569.256 grad(E)=35.252 E(BOND)=2115.991 E(ANGL)=1998.012 | | E(DIHE)=1475.219 E(IMPR)=234.900 E(VDW )=128.417 E(ELEC)=-14569.300 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=31.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.632 E(kin)=41.610 temperature=3.023 | | Etotal =46.828 grad(E)=0.339 E(BOND)=35.973 E(ANGL)=26.986 | | E(DIHE)=13.031 E(IMPR)=3.989 E(VDW )=28.744 E(ELEC)=21.510 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1478.049 E(kin)=6886.721 temperature=500.405 | | Etotal =-8364.770 grad(E)=35.612 E(BOND)=2165.349 E(ANGL)=2001.048 | | E(DIHE)=1513.585 E(IMPR)=228.625 E(VDW )=304.028 E(ELEC)=-14622.918 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=28.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=439.240 E(kin)=44.435 temperature=3.229 | | Etotal =434.305 grad(E)=0.602 E(BOND)=72.235 E(ANGL)=42.416 | | E(DIHE)=65.425 E(IMPR)=16.110 E(VDW )=129.225 E(ELEC)=277.649 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1685.395 E(kin)=6894.585 temperature=500.977 | | Etotal =-8579.980 grad(E)=35.122 E(BOND)=2065.150 E(ANGL)=2037.360 | | E(DIHE)=1494.741 E(IMPR)=247.242 E(VDW )=203.350 E(ELEC)=-14675.490 | | E(HARM)=0.000 E(CDIH)=15.667 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)=-1673.197 E(kin)=6883.473 temperature=500.169 | | Etotal =-8556.670 grad(E)=35.238 E(BOND)=2112.254 E(ANGL)=2004.175 | | E(DIHE)=1480.635 E(IMPR)=230.070 E(VDW )=188.824 E(ELEC)=-14618.587 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=32.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.044 E(kin)=36.138 temperature=2.626 | | Etotal =37.606 grad(E)=0.247 E(BOND)=36.477 E(ANGL)=32.571 | | E(DIHE)=10.308 E(IMPR)=5.830 E(VDW )=27.442 E(ELEC)=50.122 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1483.789 E(kin)=6886.625 temperature=500.398 | | Etotal =-8370.414 grad(E)=35.601 E(BOND)=2163.788 E(ANGL)=2001.140 | | E(DIHE)=1512.616 E(IMPR)=228.668 E(VDW )=300.639 E(ELEC)=-14622.791 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=28.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=433.993 E(kin)=44.217 temperature=3.213 | | Etotal =429.145 grad(E)=0.598 E(BOND)=72.000 E(ANGL)=42.162 | | E(DIHE)=64.720 E(IMPR)=15.904 E(VDW )=128.876 E(ELEC)=273.671 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1703.134 E(kin)=6863.110 temperature=498.689 | | Etotal =-8566.244 grad(E)=35.134 E(BOND)=2101.817 E(ANGL)=2035.018 | | E(DIHE)=1476.359 E(IMPR)=228.141 E(VDW )=213.892 E(ELEC)=-14661.925 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=30.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.521 E(kin)=6882.127 temperature=500.071 | | Etotal =-8575.648 grad(E)=35.300 E(BOND)=2119.235 E(ANGL)=1988.404 | | E(DIHE)=1503.095 E(IMPR)=235.937 E(VDW )=237.094 E(ELEC)=-14710.899 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=32.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.770 E(kin)=35.102 temperature=2.551 | | Etotal =38.424 grad(E)=0.218 E(BOND)=30.830 E(ANGL)=31.156 | | E(DIHE)=12.774 E(IMPR)=11.400 E(VDW )=14.764 E(ELEC)=40.650 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1489.781 E(kin)=6886.497 temperature=500.389 | | Etotal =-8376.278 grad(E)=35.592 E(BOND)=2162.515 E(ANGL)=2000.776 | | E(DIHE)=1512.344 E(IMPR)=228.875 E(VDW )=298.824 E(ELEC)=-14625.308 | | E(HARM)=0.000 E(CDIH)=16.655 E(NCS )=0.000 E(NOE )=29.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=429.187 E(kin)=43.989 temperature=3.196 | | Etotal =424.400 grad(E)=0.593 E(BOND)=71.541 E(ANGL)=41.941 | | E(DIHE)=63.845 E(IMPR)=15.840 E(VDW )=127.486 E(ELEC)=270.220 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1712.713 E(kin)=6903.137 temperature=501.598 | | Etotal =-8615.849 grad(E)=34.940 E(BOND)=2104.291 E(ANGL)=1997.052 | | E(DIHE)=1473.746 E(IMPR)=220.427 E(VDW )=202.285 E(ELEC)=-14658.619 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=23.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.702 E(kin)=6882.860 temperature=500.125 | | Etotal =-8560.562 grad(E)=35.328 E(BOND)=2127.509 E(ANGL)=2012.119 | | E(DIHE)=1474.154 E(IMPR)=222.591 E(VDW )=194.023 E(ELEC)=-14641.899 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=31.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.394 E(kin)=34.745 temperature=2.525 | | Etotal =41.966 grad(E)=0.217 E(BOND)=30.274 E(ANGL)=22.672 | | E(DIHE)=8.511 E(IMPR)=4.556 E(VDW )=28.042 E(ELEC)=53.830 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=5.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1495.001 E(kin)=6886.396 temperature=500.381 | | Etotal =-8381.397 grad(E)=35.585 E(BOND)=2161.542 E(ANGL)=2001.091 | | E(DIHE)=1511.283 E(IMPR)=228.701 E(VDW )=295.913 E(ELEC)=-14625.769 | | E(HARM)=0.000 E(CDIH)=16.726 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=424.331 E(kin)=43.763 temperature=3.180 | | Etotal =419.617 grad(E)=0.587 E(BOND)=70.954 E(ANGL)=41.569 | | E(DIHE)=63.280 E(IMPR)=15.671 E(VDW )=126.964 E(ELEC)=266.605 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=6.749 | | 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 557701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1546.593 E(kin)=6909.292 temperature=502.045 | | Etotal =-8455.885 grad(E)=34.983 E(BOND)=2129.575 E(ANGL)=2018.395 | | E(DIHE)=1475.094 E(IMPR)=228.882 E(VDW )=120.987 E(ELEC)=-14477.418 | | E(HARM)=0.000 E(CDIH)=21.433 E(NCS )=0.000 E(NOE )=27.168 | | 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)=-1634.696 E(kin)=6860.327 temperature=498.487 | | Etotal =-8495.023 grad(E)=35.373 E(BOND)=2141.117 E(ANGL)=1987.359 | | E(DIHE)=1468.249 E(IMPR)=214.637 E(VDW )=146.590 E(ELEC)=-14497.332 | | E(HARM)=0.000 E(CDIH)=20.447 E(NCS )=0.000 E(NOE )=23.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.560 E(kin)=42.077 temperature=3.057 | | Etotal =62.422 grad(E)=0.365 E(BOND)=37.313 E(ANGL)=30.073 | | E(DIHE)=6.330 E(IMPR)=5.347 E(VDW )=40.226 E(ELEC)=74.906 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1498.776 E(kin)=6885.691 temperature=500.330 | | Etotal =-8384.468 grad(E)=35.579 E(BOND)=2160.990 E(ANGL)=2000.720 | | E(DIHE)=1510.120 E(IMPR)=228.321 E(VDW )=291.877 E(ELEC)=-14622.298 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=28.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=419.228 E(kin)=43.922 temperature=3.191 | | Etotal =414.444 grad(E)=0.583 E(BOND)=70.335 E(ANGL)=41.360 | | E(DIHE)=62.816 E(IMPR)=15.650 E(VDW )=127.727 E(ELEC)=264.089 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1512.732 E(kin)=6931.693 temperature=503.673 | | Etotal =-8444.425 grad(E)=35.167 E(BOND)=2119.220 E(ANGL)=2086.292 | | E(DIHE)=1474.009 E(IMPR)=233.857 E(VDW )=50.391 E(ELEC)=-14445.904 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=24.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1556.686 E(kin)=6878.259 temperature=499.790 | | Etotal =-8434.945 grad(E)=35.461 E(BOND)=2136.073 E(ANGL)=2017.423 | | E(DIHE)=1475.766 E(IMPR)=230.449 E(VDW )=130.306 E(ELEC)=-14468.930 | | E(HARM)=0.000 E(CDIH)=20.900 E(NCS )=0.000 E(NOE )=23.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.209 E(kin)=46.051 temperature=3.346 | | Etotal =52.940 grad(E)=0.422 E(BOND)=40.675 E(ANGL)=47.145 | | E(DIHE)=8.288 E(IMPR)=3.074 E(VDW )=33.904 E(ELEC)=41.029 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=4.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1500.300 E(kin)=6885.496 temperature=500.316 | | Etotal =-8385.796 grad(E)=35.576 E(BOND)=2160.335 E(ANGL)=2001.160 | | E(DIHE)=1509.216 E(IMPR)=228.377 E(VDW )=287.625 E(ELEC)=-14618.262 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=28.820 | | 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 1900 steps ----------------------- | E(kin)+E(total)=413.792 E(kin)=43.995 temperature=3.197 | | Etotal =409.125 grad(E)=0.580 E(BOND)=69.831 E(ANGL)=41.609 | | E(DIHE)=62.242 E(IMPR)=15.454 E(VDW )=128.779 E(ELEC)=261.829 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1643.555 E(kin)=6928.861 temperature=503.467 | | Etotal =-8572.415 grad(E)=35.343 E(BOND)=2101.813 E(ANGL)=1988.047 | | E(DIHE)=1461.316 E(IMPR)=229.615 E(VDW )=93.570 E(ELEC)=-14491.125 | | E(HARM)=0.000 E(CDIH)=18.812 E(NCS )=0.000 E(NOE )=25.537 | | 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)=-1564.547 E(kin)=6898.250 temperature=501.243 | | Etotal =-8462.797 grad(E)=35.469 E(BOND)=2143.264 E(ANGL)=2031.082 | | E(DIHE)=1468.267 E(IMPR)=226.422 E(VDW )=92.465 E(ELEC)=-14470.803 | | E(HARM)=0.000 E(CDIH)=18.239 E(NCS )=0.000 E(NOE )=28.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.627 E(kin)=31.182 temperature=2.266 | | Etotal =51.673 grad(E)=0.190 E(BOND)=32.001 E(ANGL)=28.288 | | E(DIHE)=7.446 E(IMPR)=5.131 E(VDW )=19.914 E(ELEC)=42.783 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=4.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1501.948 E(kin)=6885.823 temperature=500.340 | | Etotal =-8387.770 grad(E)=35.573 E(BOND)=2159.897 E(ANGL)=2001.927 | | E(DIHE)=1508.166 E(IMPR)=228.327 E(VDW )=282.621 E(ELEC)=-14614.481 | | E(HARM)=0.000 E(CDIH)=16.968 E(NCS )=0.000 E(NOE )=28.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=408.621 E(kin)=43.760 temperature=3.180 | | Etotal =404.113 grad(E)=0.574 E(BOND)=69.172 E(ANGL)=41.591 | | E(DIHE)=61.791 E(IMPR)=15.280 E(VDW )=130.845 E(ELEC)=259.590 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=6.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1651.920 E(kin)=6851.949 temperature=497.879 | | Etotal =-8503.869 grad(E)=35.836 E(BOND)=2128.644 E(ANGL)=2044.400 | | E(DIHE)=1439.502 E(IMPR)=227.776 E(VDW )=137.362 E(ELEC)=-14529.250 | | E(HARM)=0.000 E(CDIH)=27.456 E(NCS )=0.000 E(NOE )=20.242 | | 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)=-1646.300 E(kin)=6881.657 temperature=500.037 | | Etotal =-8527.958 grad(E)=35.434 E(BOND)=2137.269 E(ANGL)=2015.439 | | E(DIHE)=1450.783 E(IMPR)=226.352 E(VDW )=102.487 E(ELEC)=-14502.254 | | E(HARM)=0.000 E(CDIH)=16.657 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.362 E(kin)=38.197 temperature=2.775 | | Etotal =44.220 grad(E)=0.226 E(BOND)=29.851 E(ANGL)=34.793 | | E(DIHE)=10.017 E(IMPR)=4.590 E(VDW )=14.446 E(ELEC)=33.678 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1505.557 E(kin)=6885.718 temperature=500.332 | | Etotal =-8391.275 grad(E)=35.570 E(BOND)=2159.331 E(ANGL)=2002.265 | | E(DIHE)=1506.731 E(IMPR)=228.277 E(VDW )=278.118 E(ELEC)=-14611.675 | | E(HARM)=0.000 E(CDIH)=16.960 E(NCS )=0.000 E(NOE )=28.718 | | 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 2000 steps ----------------------- | E(kin)+E(total)=404.131 E(kin)=43.635 temperature=3.171 | | Etotal =399.691 grad(E)=0.568 E(BOND)=68.556 E(ANGL)=41.488 | | E(DIHE)=61.688 E(IMPR)=15.108 E(VDW )=132.245 E(ELEC)=256.978 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4617 SELRPN: 0 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.04143 0.01008 -0.02296 ang. mom. [amu A/ps] :-126876.75967-366013.43020 16494.05293 kin. ener. [Kcal/mol] : 0.64701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 12337 exclusions, 4287 interactions(1-4) and 8050 GB exclusions NBONDS: found 559553 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)=-598.967 E(kin)=6841.415 temperature=497.113 | | Etotal =-7440.382 grad(E)=35.321 E(BOND)=2083.899 E(ANGL)=2101.854 | | E(DIHE)=2399.169 E(IMPR)=318.886 E(VDW )=137.362 E(ELEC)=-14529.250 | | E(HARM)=0.000 E(CDIH)=27.456 E(NCS )=0.000 E(NOE )=20.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-731.341 E(kin)=6897.496 temperature=501.188 | | Etotal =-7628.838 grad(E)=35.329 E(BOND)=2134.755 E(ANGL)=2029.873 | | E(DIHE)=2293.451 E(IMPR)=274.657 E(VDW )=108.507 E(ELEC)=-14512.025 | | E(HARM)=0.000 E(CDIH)=19.433 E(NCS )=0.000 E(NOE )=22.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-640.151 E(kin)=6899.161 temperature=501.309 | | Etotal =-7539.312 grad(E)=35.848 E(BOND)=2176.265 E(ANGL)=2050.955 | | E(DIHE)=2322.062 E(IMPR)=286.644 E(VDW )=101.166 E(ELEC)=-14523.023 | | E(HARM)=0.000 E(CDIH)=20.506 E(NCS )=0.000 E(NOE )=26.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.580 E(kin)=48.298 temperature=3.509 | | Etotal =86.623 grad(E)=0.343 E(BOND)=45.253 E(ANGL)=40.660 | | E(DIHE)=25.977 E(IMPR)=10.583 E(VDW )=19.295 E(ELEC)=29.681 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-732.513 E(kin)=6865.391 temperature=498.855 | | Etotal =-7597.904 grad(E)=35.774 E(BOND)=2137.812 E(ANGL)=2073.181 | | E(DIHE)=2296.482 E(IMPR)=284.502 E(VDW )=46.926 E(ELEC)=-14481.837 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-762.361 E(kin)=6880.993 temperature=499.989 | | Etotal =-7643.354 grad(E)=35.711 E(BOND)=2162.501 E(ANGL)=2009.912 | | E(DIHE)=2290.697 E(IMPR)=285.872 E(VDW )=83.909 E(ELEC)=-14531.076 | | E(HARM)=0.000 E(CDIH)=19.771 E(NCS )=0.000 E(NOE )=35.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.054 E(kin)=37.178 temperature=2.701 | | Etotal =39.295 grad(E)=0.197 E(BOND)=27.783 E(ANGL)=34.432 | | E(DIHE)=10.363 E(IMPR)=4.615 E(VDW )=41.044 E(ELEC)=60.535 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-701.256 E(kin)=6890.077 temperature=500.649 | | Etotal =-7591.333 grad(E)=35.780 E(BOND)=2169.383 E(ANGL)=2030.434 | | E(DIHE)=2306.380 E(IMPR)=286.258 E(VDW )=92.538 E(ELEC)=-14527.049 | | E(HARM)=0.000 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=30.586 | | 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 100 steps ----------------------- | E(kin)+E(total)=80.038 E(kin)=44.045 temperature=3.200 | | Etotal =85.029 grad(E)=0.288 E(BOND)=38.174 E(ANGL)=42.901 | | E(DIHE)=25.240 E(IMPR)=8.173 E(VDW )=33.210 E(ELEC)=47.843 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=6.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-814.553 E(kin)=6840.452 temperature=497.043 | | Etotal =-7655.005 grad(E)=36.112 E(BOND)=2214.559 E(ANGL)=1972.512 | | E(DIHE)=2299.495 E(IMPR)=270.205 E(VDW )=175.754 E(ELEC)=-14628.146 | | E(HARM)=0.000 E(CDIH)=13.855 E(NCS )=0.000 E(NOE )=26.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-820.152 E(kin)=6891.883 temperature=500.780 | | Etotal =-7712.035 grad(E)=35.670 E(BOND)=2168.653 E(ANGL)=2006.570 | | E(DIHE)=2293.485 E(IMPR)=279.264 E(VDW )=105.613 E(ELEC)=-14613.519 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=31.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.788 E(kin)=40.795 temperature=2.964 | | Etotal =48.435 grad(E)=0.272 E(BOND)=34.472 E(ANGL)=29.845 | | E(DIHE)=6.570 E(IMPR)=6.168 E(VDW )=31.630 E(ELEC)=45.253 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-740.888 E(kin)=6890.679 temperature=500.693 | | Etotal =-7631.567 grad(E)=35.743 E(BOND)=2169.139 E(ANGL)=2022.479 | | E(DIHE)=2302.081 E(IMPR)=283.926 E(VDW )=96.896 E(ELEC)=-14555.872 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=30.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.893 E(kin)=42.998 temperature=3.124 | | Etotal =94.019 grad(E)=0.287 E(BOND)=36.983 E(ANGL)=40.626 | | E(DIHE)=21.818 E(IMPR)=8.252 E(VDW )=33.268 E(ELEC)=62.210 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-792.876 E(kin)=6875.140 temperature=499.564 | | Etotal =-7668.016 grad(E)=35.884 E(BOND)=2242.863 E(ANGL)=2060.995 | | E(DIHE)=2319.450 E(IMPR)=256.628 E(VDW )=281.337 E(ELEC)=-14877.853 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=30.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-797.592 E(kin)=6878.428 temperature=499.803 | | Etotal =-7676.020 grad(E)=35.723 E(BOND)=2188.448 E(ANGL)=2005.759 | | E(DIHE)=2299.086 E(IMPR)=264.631 E(VDW )=250.195 E(ELEC)=-14727.406 | | E(HARM)=0.000 E(CDIH)=16.494 E(NCS )=0.000 E(NOE )=26.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.364 E(kin)=40.198 temperature=2.921 | | Etotal =39.532 grad(E)=0.242 E(BOND)=43.281 E(ANGL)=39.035 | | E(DIHE)=9.508 E(IMPR)=8.873 E(VDW )=31.663 E(ELEC)=79.474 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=4.782 | | 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)=-755.064 E(kin)=6887.616 temperature=500.470 | | Etotal =-7642.681 grad(E)=35.738 E(BOND)=2173.967 E(ANGL)=2018.299 | | E(DIHE)=2301.333 E(IMPR)=279.103 E(VDW )=135.221 E(ELEC)=-14598.756 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=29.916 | | 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 200 steps ----------------------- | E(kin)+E(total)=81.903 E(kin)=42.646 temperature=3.099 | | Etotal =85.970 grad(E)=0.277 E(BOND)=39.547 E(ANGL)=40.880 | | E(DIHE)=19.527 E(IMPR)=11.856 E(VDW )=74.075 E(ELEC)=99.993 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.03154 -0.01351 0.06560 ang. mom. [amu A/ps] : 141748.03633 145695.72926 -19868.33069 kin. ener. [Kcal/mol] : 1.51191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-989.712 E(kin)=6561.439 temperature=476.769 | | Etotal =-7551.151 grad(E)=35.337 E(BOND)=2196.656 E(ANGL)=2121.416 | | E(DIHE)=2319.450 E(IMPR)=359.279 E(VDW )=281.337 E(ELEC)=-14877.853 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=30.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1421.443 E(kin)=6515.653 temperature=473.442 | | Etotal =-7937.096 grad(E)=35.399 E(BOND)=2177.311 E(ANGL)=1892.740 | | E(DIHE)=2306.161 E(IMPR)=315.281 E(VDW )=113.664 E(ELEC)=-14781.625 | | E(HARM)=0.000 E(CDIH)=19.119 E(NCS )=0.000 E(NOE )=20.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1231.634 E(kin)=6590.505 temperature=478.881 | | Etotal =-7822.139 grad(E)=35.084 E(BOND)=2137.890 E(ANGL)=1948.062 | | E(DIHE)=2311.570 E(IMPR)=326.051 E(VDW )=185.811 E(ELEC)=-14773.005 | | E(HARM)=0.000 E(CDIH)=16.692 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.368 E(kin)=49.978 temperature=3.632 | | Etotal =119.747 grad(E)=0.377 E(BOND)=42.229 E(ANGL)=63.623 | | E(DIHE)=13.664 E(IMPR)=12.475 E(VDW )=44.617 E(ELEC)=40.388 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1392.044 E(kin)=6493.775 temperature=471.853 | | Etotal =-7885.818 grad(E)=35.015 E(BOND)=2067.584 E(ANGL)=1952.625 | | E(DIHE)=2283.032 E(IMPR)=313.605 E(VDW )=198.504 E(ELEC)=-14756.766 | | E(HARM)=0.000 E(CDIH)=26.209 E(NCS )=0.000 E(NOE )=29.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.140 E(kin)=6532.053 temperature=474.634 | | Etotal =-7955.193 grad(E)=34.831 E(BOND)=2104.980 E(ANGL)=1867.182 | | E(DIHE)=2291.960 E(IMPR)=310.049 E(VDW )=161.970 E(ELEC)=-14738.945 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=29.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.487 E(kin)=59.847 temperature=4.349 | | Etotal =64.325 grad(E)=0.532 E(BOND)=48.890 E(ANGL)=33.095 | | E(DIHE)=9.896 E(IMPR)=9.394 E(VDW )=26.171 E(ELEC)=33.962 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1327.387 E(kin)=6561.279 temperature=476.758 | | Etotal =-7888.666 grad(E)=34.958 E(BOND)=2121.435 E(ANGL)=1907.622 | | E(DIHE)=2301.765 E(IMPR)=318.050 E(VDW )=173.890 E(ELEC)=-14755.975 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.121 E(kin)=62.401 temperature=4.534 | | Etotal =116.895 grad(E)=0.478 E(BOND)=48.554 E(ANGL)=64.861 | | E(DIHE)=15.442 E(IMPR)=13.636 E(VDW )=38.469 E(ELEC)=41.016 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1462.220 E(kin)=6568.223 temperature=477.262 | | Etotal =-8030.443 grad(E)=34.407 E(BOND)=2053.395 E(ANGL)=1862.735 | | E(DIHE)=2274.480 E(IMPR)=298.672 E(VDW )=151.474 E(ELEC)=-14720.262 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=28.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1417.055 E(kin)=6547.050 temperature=475.724 | | Etotal =-7964.105 grad(E)=34.883 E(BOND)=2111.176 E(ANGL)=1877.644 | | E(DIHE)=2284.976 E(IMPR)=307.226 E(VDW )=188.872 E(ELEC)=-14783.932 | | E(HARM)=0.000 E(CDIH)=18.439 E(NCS )=0.000 E(NOE )=31.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.082 E(kin)=34.781 temperature=2.527 | | Etotal =40.847 grad(E)=0.211 E(BOND)=23.123 E(ANGL)=28.820 | | E(DIHE)=7.971 E(IMPR)=7.822 E(VDW )=18.055 E(ELEC)=32.486 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=3.947 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1357.276 E(kin)=6556.536 temperature=476.413 | | Etotal =-7913.812 grad(E)=34.933 E(BOND)=2118.015 E(ANGL)=1897.629 | | E(DIHE)=2296.169 E(IMPR)=314.442 E(VDW )=178.884 E(ELEC)=-14765.294 | | E(HARM)=0.000 E(CDIH)=17.910 E(NCS )=0.000 E(NOE )=28.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.117 E(kin)=55.174 temperature=4.009 | | Etotal =104.549 grad(E)=0.411 E(BOND)=42.110 E(ANGL)=57.282 | | E(DIHE)=15.582 E(IMPR)=13.053 E(VDW )=33.840 E(ELEC)=40.583 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1557.706 E(kin)=6516.934 temperature=473.536 | | Etotal =-8074.640 grad(E)=34.683 E(BOND)=2109.612 E(ANGL)=1894.155 | | E(DIHE)=2303.740 E(IMPR)=287.931 E(VDW )=76.957 E(ELEC)=-14789.983 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=26.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1518.371 E(kin)=6548.023 temperature=475.795 | | Etotal =-8066.393 grad(E)=34.734 E(BOND)=2097.734 E(ANGL)=1881.931 | | E(DIHE)=2286.449 E(IMPR)=313.223 E(VDW )=119.696 E(ELEC)=-14811.195 | | E(HARM)=0.000 E(CDIH)=16.185 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)=35.661 E(kin)=30.221 temperature=2.196 | | Etotal =42.109 grad(E)=0.161 E(BOND)=35.548 E(ANGL)=31.284 | | E(DIHE)=17.553 E(IMPR)=10.076 E(VDW )=21.659 E(ELEC)=43.794 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1397.550 E(kin)=6554.408 temperature=476.258 | | Etotal =-7951.958 grad(E)=34.883 E(BOND)=2112.945 E(ANGL)=1893.705 | | E(DIHE)=2293.739 E(IMPR)=314.137 E(VDW )=164.087 E(ELEC)=-14776.769 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=28.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.975 E(kin)=50.250 temperature=3.651 | | Etotal =114.045 grad(E)=0.375 E(BOND)=41.509 E(ANGL)=52.457 | | E(DIHE)=16.638 E(IMPR)=12.388 E(VDW )=40.410 E(ELEC)=45.932 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.03403 -0.01721 0.04008 ang. mom. [amu A/ps] :-110561.22363 115374.51916 196120.89645 kin. ener. [Kcal/mol] : 0.84435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1766.275 E(kin)=6183.260 temperature=449.290 | | Etotal =-7949.535 grad(E)=34.210 E(BOND)=2064.897 E(ANGL)=1948.802 | | E(DIHE)=2303.740 E(IMPR)=403.103 E(VDW )=76.957 E(ELEC)=-14789.983 | | E(HARM)=0.000 E(CDIH)=16.647 E(NCS )=0.000 E(NOE )=26.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2096.528 E(kin)=6242.460 temperature=453.592 | | Etotal =-8338.987 grad(E)=33.613 E(BOND)=1952.977 E(ANGL)=1798.224 | | E(DIHE)=2272.614 E(IMPR)=310.200 E(VDW )=94.463 E(ELEC)=-14807.317 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=27.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.263 E(kin)=6235.021 temperature=453.051 | | Etotal =-8236.285 grad(E)=33.992 E(BOND)=2033.082 E(ANGL)=1831.152 | | E(DIHE)=2291.880 E(IMPR)=351.391 E(VDW )=112.245 E(ELEC)=-14900.373 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=30.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.746 E(kin)=54.088 temperature=3.930 | | Etotal =93.928 grad(E)=0.303 E(BOND)=38.473 E(ANGL)=46.037 | | E(DIHE)=9.964 E(IMPR)=19.255 E(VDW )=20.026 E(ELEC)=45.248 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=2.509 | | 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 558719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2120.417 E(kin)=6229.264 temperature=452.633 | | Etotal =-8349.681 grad(E)=33.868 E(BOND)=2086.799 E(ANGL)=1744.167 | | E(DIHE)=2307.760 E(IMPR)=325.062 E(VDW )=260.345 E(ELEC)=-15125.166 | | E(HARM)=0.000 E(CDIH)=16.639 E(NCS )=0.000 E(NOE )=34.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.952 E(kin)=6196.379 temperature=450.243 | | Etotal =-8317.331 grad(E)=33.811 E(BOND)=2028.125 E(ANGL)=1787.778 | | E(DIHE)=2288.222 E(IMPR)=330.451 E(VDW )=143.528 E(ELEC)=-14944.341 | | E(HARM)=0.000 E(CDIH)=18.800 E(NCS )=0.000 E(NOE )=30.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.146 E(kin)=36.782 temperature=2.673 | | Etotal =37.625 grad(E)=0.202 E(BOND)=34.602 E(ANGL)=30.586 | | E(DIHE)=8.108 E(IMPR)=10.368 E(VDW )=65.734 E(ELEC)=96.988 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2061.108 E(kin)=6215.700 temperature=451.647 | | Etotal =-8276.808 grad(E)=33.902 E(BOND)=2030.603 E(ANGL)=1809.465 | | E(DIHE)=2290.051 E(IMPR)=340.921 E(VDW )=127.887 E(ELEC)=-14922.357 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=30.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.420 E(kin)=50.125 temperature=3.642 | | Etotal =82.226 grad(E)=0.273 E(BOND)=36.672 E(ANGL)=44.697 | | E(DIHE)=9.266 E(IMPR)=18.675 E(VDW )=51.046 E(ELEC)=78.806 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2328.187 E(kin)=6190.281 temperature=449.800 | | Etotal =-8518.468 grad(E)=33.038 E(BOND)=1966.420 E(ANGL)=1805.623 | | E(DIHE)=2283.807 E(IMPR)=302.814 E(VDW )=190.425 E(ELEC)=-15111.782 | | E(HARM)=0.000 E(CDIH)=20.742 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2254.696 E(kin)=6216.110 temperature=451.677 | | Etotal =-8470.807 grad(E)=33.576 E(BOND)=2006.785 E(ANGL)=1757.831 | | E(DIHE)=2286.440 E(IMPR)=325.389 E(VDW )=236.297 E(ELEC)=-15127.373 | | E(HARM)=0.000 E(CDIH)=15.521 E(NCS )=0.000 E(NOE )=28.303 | | 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)=46.808 E(kin)=62.418 temperature=4.535 | | Etotal =62.355 grad(E)=0.390 E(BOND)=25.983 E(ANGL)=42.430 | | E(DIHE)=11.244 E(IMPR)=9.073 E(VDW )=21.207 E(ELEC)=37.940 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2125.637 E(kin)=6215.837 temperature=451.657 | | Etotal =-8341.474 grad(E)=33.793 E(BOND)=2022.664 E(ANGL)=1792.254 | | E(DIHE)=2288.847 E(IMPR)=335.743 E(VDW )=164.023 E(ELEC)=-14990.696 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=29.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.624 E(kin)=54.532 temperature=3.962 | | Etotal =119.025 grad(E)=0.352 E(BOND)=35.323 E(ANGL)=50.243 | | E(DIHE)=10.113 E(IMPR)=17.707 E(VDW )=67.072 E(ELEC)=118.154 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2211.854 E(kin)=6257.492 temperature=454.684 | | Etotal =-8469.346 grad(E)=33.289 E(BOND)=1998.938 E(ANGL)=1802.982 | | E(DIHE)=2278.515 E(IMPR)=311.100 E(VDW )=222.810 E(ELEC)=-15128.084 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=27.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.220 E(kin)=6180.856 temperature=449.115 | | Etotal =-8392.077 grad(E)=33.651 E(BOND)=2006.922 E(ANGL)=1784.093 | | E(DIHE)=2271.558 E(IMPR)=329.926 E(VDW )=207.310 E(ELEC)=-15039.594 | | E(HARM)=0.000 E(CDIH)=20.251 E(NCS )=0.000 E(NOE )=27.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.639 E(kin)=55.987 temperature=4.068 | | Etotal =60.435 grad(E)=0.524 E(BOND)=32.308 E(ANGL)=41.543 | | E(DIHE)=8.219 E(IMPR)=17.017 E(VDW )=37.743 E(ELEC)=51.012 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2147.033 E(kin)=6207.092 temperature=451.022 | | Etotal =-8354.125 grad(E)=33.758 E(BOND)=2018.728 E(ANGL)=1790.214 | | E(DIHE)=2284.525 E(IMPR)=334.289 E(VDW )=174.845 E(ELEC)=-15002.920 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=29.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.985 E(kin)=56.950 temperature=4.138 | | Etotal =109.628 grad(E)=0.407 E(BOND)=35.259 E(ANGL)=48.345 | | E(DIHE)=12.233 E(IMPR)=17.717 E(VDW )=63.887 E(ELEC)=107.560 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00863 0.08100 0.03926 ang. mom. [amu A/ps] : -60912.78404 134050.68534 -24239.47682 kin. ener. [Kcal/mol] : 2.25586 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2402.341 E(kin)=5927.748 temperature=430.724 | | Etotal =-8330.089 grad(E)=32.966 E(BOND)=1961.602 E(ANGL)=1855.136 | | E(DIHE)=2278.515 E(IMPR)=435.540 E(VDW )=222.810 E(ELEC)=-15128.084 | | E(HARM)=0.000 E(CDIH)=16.640 E(NCS )=0.000 E(NOE )=27.754 | | 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 561962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2838.072 E(kin)=5884.008 temperature=427.546 | | Etotal =-8722.080 grad(E)=32.141 E(BOND)=1916.876 E(ANGL)=1666.218 | | E(DIHE)=2290.242 E(IMPR)=332.384 E(VDW )=243.746 E(ELEC)=-15211.627 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2671.735 E(kin)=5901.375 temperature=428.808 | | Etotal =-8573.110 grad(E)=32.593 E(BOND)=1953.802 E(ANGL)=1702.090 | | E(DIHE)=2284.533 E(IMPR)=363.838 E(VDW )=200.858 E(ELEC)=-15123.090 | | E(HARM)=0.000 E(CDIH)=17.599 E(NCS )=0.000 E(NOE )=27.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.891 E(kin)=48.570 temperature=3.529 | | Etotal =126.288 grad(E)=0.273 E(BOND)=47.796 E(ANGL)=50.898 | | E(DIHE)=6.520 E(IMPR)=22.573 E(VDW )=30.109 E(ELEC)=41.629 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=4.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2994.880 E(kin)=5768.820 temperature=419.176 | | Etotal =-8763.700 grad(E)=32.615 E(BOND)=1966.769 E(ANGL)=1666.066 | | E(DIHE)=2279.218 E(IMPR)=332.674 E(VDW )=362.449 E(ELEC)=-15412.580 | | E(HARM)=0.000 E(CDIH)=12.110 E(NCS )=0.000 E(NOE )=29.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2916.355 E(kin)=5866.248 temperature=426.255 | | Etotal =-8782.602 grad(E)=32.298 E(BOND)=1932.556 E(ANGL)=1654.748 | | E(DIHE)=2280.818 E(IMPR)=336.589 E(VDW )=331.637 E(ELEC)=-15360.360 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=25.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.230 E(kin)=41.018 temperature=2.980 | | Etotal =67.787 grad(E)=0.365 E(BOND)=38.253 E(ANGL)=24.229 | | E(DIHE)=6.767 E(IMPR)=10.520 E(VDW )=45.299 E(ELEC)=86.285 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2794.045 E(kin)=5883.811 temperature=427.531 | | Etotal =-8677.856 grad(E)=32.445 E(BOND)=1943.179 E(ANGL)=1678.419 | | E(DIHE)=2282.675 E(IMPR)=350.213 E(VDW )=266.248 E(ELEC)=-15241.725 | | E(HARM)=0.000 E(CDIH)=16.545 E(NCS )=0.000 E(NOE )=26.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.251 E(kin)=48.262 temperature=3.507 | | Etotal =145.752 grad(E)=0.354 E(BOND)=44.573 E(ANGL)=46.359 | | E(DIHE)=6.900 E(IMPR)=22.265 E(VDW )=75.862 E(ELEC)=136.614 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2925.052 E(kin)=5810.160 temperature=422.180 | | Etotal =-8735.212 grad(E)=32.501 E(BOND)=1922.834 E(ANGL)=1663.483 | | E(DIHE)=2280.707 E(IMPR)=347.868 E(VDW )=258.533 E(ELEC)=-15241.291 | | E(HARM)=0.000 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=21.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2934.962 E(kin)=5841.670 temperature=424.469 | | Etotal =-8776.632 grad(E)=32.262 E(BOND)=1925.300 E(ANGL)=1650.124 | | E(DIHE)=2280.496 E(IMPR)=333.495 E(VDW )=293.496 E(ELEC)=-15302.320 | | E(HARM)=0.000 E(CDIH)=14.856 E(NCS )=0.000 E(NOE )=27.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.894 E(kin)=33.952 temperature=2.467 | | Etotal =43.186 grad(E)=0.235 E(BOND)=25.874 E(ANGL)=31.018 | | E(DIHE)=6.241 E(IMPR)=14.348 E(VDW )=27.863 E(ELEC)=52.044 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2841.017 E(kin)=5869.764 temperature=426.511 | | Etotal =-8710.781 grad(E)=32.384 E(BOND)=1937.219 E(ANGL)=1668.987 | | E(DIHE)=2281.949 E(IMPR)=344.640 E(VDW )=275.330 E(ELEC)=-15261.923 | | E(HARM)=0.000 E(CDIH)=15.982 E(NCS )=0.000 E(NOE )=27.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.485 E(kin)=48.288 temperature=3.509 | | Etotal =130.201 grad(E)=0.331 E(BOND)=40.233 E(ANGL)=43.947 | | E(DIHE)=6.766 E(IMPR)=21.476 E(VDW )=65.272 E(ELEC)=119.000 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2992.381 E(kin)=5815.670 temperature=422.580 | | Etotal =-8808.051 grad(E)=32.187 E(BOND)=1907.639 E(ANGL)=1679.418 | | E(DIHE)=2285.534 E(IMPR)=334.971 E(VDW )=196.626 E(ELEC)=-15253.034 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=27.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.761 E(kin)=5856.855 temperature=425.573 | | Etotal =-8825.615 grad(E)=32.178 E(BOND)=1926.684 E(ANGL)=1674.830 | | E(DIHE)=2288.538 E(IMPR)=342.121 E(VDW )=220.391 E(ELEC)=-15315.488 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.583 E(kin)=36.754 temperature=2.671 | | Etotal =55.234 grad(E)=0.188 E(BOND)=27.243 E(ANGL)=27.755 | | E(DIHE)=5.787 E(IMPR)=10.300 E(VDW )=21.176 E(ELEC)=44.767 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2872.953 E(kin)=5866.537 temperature=426.276 | | Etotal =-8739.490 grad(E)=32.333 E(BOND)=1934.585 E(ANGL)=1670.448 | | E(DIHE)=2283.596 E(IMPR)=344.010 E(VDW )=261.596 E(ELEC)=-15275.315 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=26.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.777 E(kin)=46.019 temperature=3.344 | | Etotal =126.291 grad(E)=0.314 E(BOND)=37.688 E(ANGL)=40.590 | | E(DIHE)=7.130 E(IMPR)=19.330 E(VDW )=62.236 E(ELEC)=107.980 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.03646 -0.01946 -0.03260 ang. mom. [amu A/ps] : -40134.78663 66298.20480 35078.44493 kin. ener. [Kcal/mol] : 0.76453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3046.591 E(kin)=5614.165 temperature=407.938 | | Etotal =-8660.756 grad(E)=31.946 E(BOND)=1870.974 E(ANGL)=1729.392 | | E(DIHE)=2285.534 E(IMPR)=468.959 E(VDW )=196.626 E(ELEC)=-15253.034 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=27.117 | | 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 562694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3507.577 E(kin)=5494.648 temperature=399.254 | | Etotal =-9002.225 grad(E)=31.562 E(BOND)=1882.454 E(ANGL)=1579.096 | | E(DIHE)=2295.071 E(IMPR)=310.602 E(VDW )=314.845 E(ELEC)=-15419.647 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=25.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3354.648 E(kin)=5559.555 temperature=403.970 | | Etotal =-8914.203 grad(E)=31.747 E(BOND)=1887.026 E(ANGL)=1629.117 | | E(DIHE)=2285.769 E(IMPR)=370.668 E(VDW )=270.899 E(ELEC)=-15397.859 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=26.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.342 E(kin)=55.023 temperature=3.998 | | Etotal =117.501 grad(E)=0.257 E(BOND)=49.592 E(ANGL)=44.053 | | E(DIHE)=6.682 E(IMPR)=27.133 E(VDW )=34.033 E(ELEC)=68.287 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=2.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3669.399 E(kin)=5522.052 temperature=401.245 | | Etotal =-9191.451 grad(E)=30.785 E(BOND)=1841.745 E(ANGL)=1611.714 | | E(DIHE)=2283.040 E(IMPR)=356.780 E(VDW )=310.614 E(ELEC)=-15640.670 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.646 E(kin)=5524.602 temperature=401.430 | | Etotal =-9121.248 grad(E)=31.341 E(BOND)=1854.238 E(ANGL)=1589.204 | | E(DIHE)=2298.049 E(IMPR)=341.297 E(VDW )=306.971 E(ELEC)=-15552.807 | | E(HARM)=0.000 E(CDIH)=15.954 E(NCS )=0.000 E(NOE )=25.846 | | 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)=67.252 E(kin)=41.612 temperature=3.024 | | Etotal =73.461 grad(E)=0.253 E(BOND)=36.524 E(ANGL)=29.680 | | E(DIHE)=11.485 E(IMPR)=9.563 E(VDW )=10.801 E(ELEC)=57.643 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3475.647 E(kin)=5542.078 temperature=402.700 | | Etotal =-9017.725 grad(E)=31.544 E(BOND)=1870.632 E(ANGL)=1609.160 | | E(DIHE)=2291.909 E(IMPR)=355.982 E(VDW )=288.935 E(ELEC)=-15475.333 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=26.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.417 E(kin)=51.817 temperature=3.765 | | Etotal =142.542 grad(E)=0.326 E(BOND)=46.534 E(ANGL)=42.533 | | E(DIHE)=11.224 E(IMPR)=25.090 E(VDW )=31.028 E(ELEC)=99.976 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3715.422 E(kin)=5555.301 temperature=403.661 | | Etotal =-9270.722 grad(E)=30.969 E(BOND)=1916.678 E(ANGL)=1567.087 | | E(DIHE)=2273.493 E(IMPR)=365.936 E(VDW )=356.952 E(ELEC)=-15785.904 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=21.202 | | 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)=-3657.788 E(kin)=5511.985 temperature=400.514 | | Etotal =-9169.773 grad(E)=31.269 E(BOND)=1854.432 E(ANGL)=1586.266 | | E(DIHE)=2278.762 E(IMPR)=368.859 E(VDW )=341.894 E(ELEC)=-15638.140 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=23.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.852 E(kin)=38.665 temperature=2.809 | | Etotal =45.938 grad(E)=0.267 E(BOND)=32.914 E(ANGL)=35.780 | | E(DIHE)=7.613 E(IMPR)=9.513 E(VDW )=31.146 E(ELEC)=52.032 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3536.361 E(kin)=5532.047 temperature=401.971 | | Etotal =-9068.408 grad(E)=31.452 E(BOND)=1865.232 E(ANGL)=1601.529 | | E(DIHE)=2287.527 E(IMPR)=360.275 E(VDW )=306.588 E(ELEC)=-15529.602 | | E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.689 E(kin)=49.895 temperature=3.626 | | Etotal =139.235 grad(E)=0.334 E(BOND)=43.163 E(ANGL)=41.824 | | E(DIHE)=11.904 E(IMPR)=22.061 E(VDW )=39.856 E(ELEC)=116.000 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3773.127 E(kin)=5527.319 temperature=401.628 | | Etotal =-9300.446 grad(E)=30.939 E(BOND)=1846.823 E(ANGL)=1580.419 | | E(DIHE)=2269.483 E(IMPR)=338.585 E(VDW )=309.987 E(ELEC)=-15683.786 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=16.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3773.050 E(kin)=5511.316 temperature=400.465 | | Etotal =-9284.366 grad(E)=31.090 E(BOND)=1836.491 E(ANGL)=1594.731 | | E(DIHE)=2281.890 E(IMPR)=342.293 E(VDW )=330.510 E(ELEC)=-15708.874 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=23.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.423 E(kin)=40.994 temperature=2.979 | | Etotal =37.156 grad(E)=0.211 E(BOND)=31.374 E(ANGL)=34.953 | | E(DIHE)=6.599 E(IMPR)=9.931 E(VDW )=17.438 E(ELEC)=38.620 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3595.533 E(kin)=5526.865 temperature=401.595 | | Etotal =-9122.397 grad(E)=31.362 E(BOND)=1858.047 E(ANGL)=1599.829 | | E(DIHE)=2286.118 E(IMPR)=355.779 E(VDW )=312.569 E(ELEC)=-15574.420 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=24.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.406 E(kin)=48.661 temperature=3.536 | | Etotal =153.719 grad(E)=0.345 E(BOND)=42.406 E(ANGL)=40.324 | | E(DIHE)=11.096 E(IMPR)=21.220 E(VDW )=37.077 E(ELEC)=128.417 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=4.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.02147 -0.03696 -0.00952 ang. mom. [amu A/ps] : 118808.57876 -32397.44424 -90800.01483 kin. ener. [Kcal/mol] : 0.52897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3916.981 E(kin)=5231.231 temperature=380.113 | | Etotal =-9148.213 grad(E)=30.786 E(BOND)=1813.580 E(ANGL)=1630.462 | | E(DIHE)=2269.483 E(IMPR)=474.019 E(VDW )=309.987 E(ELEC)=-15683.786 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=16.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4357.467 E(kin)=5217.019 temperature=379.081 | | Etotal =-9574.486 grad(E)=30.132 E(BOND)=1797.993 E(ANGL)=1440.484 | | E(DIHE)=2281.815 E(IMPR)=338.972 E(VDW )=327.460 E(ELEC)=-15800.778 | | E(HARM)=0.000 E(CDIH)=17.723 E(NCS )=0.000 E(NOE )=21.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4171.393 E(kin)=5214.815 temperature=378.921 | | Etotal =-9386.208 grad(E)=30.472 E(BOND)=1779.297 E(ANGL)=1516.904 | | E(DIHE)=2281.992 E(IMPR)=370.807 E(VDW )=309.981 E(ELEC)=-15686.004 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=24.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.322 E(kin)=33.610 temperature=2.442 | | Etotal =104.938 grad(E)=0.208 E(BOND)=42.951 E(ANGL)=37.704 | | E(DIHE)=5.374 E(IMPR)=36.600 E(VDW )=12.924 E(ELEC)=42.714 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4410.047 E(kin)=5120.074 temperature=372.036 | | Etotal =-9530.121 grad(E)=30.322 E(BOND)=1834.164 E(ANGL)=1490.902 | | E(DIHE)=2283.217 E(IMPR)=323.601 E(VDW )=318.670 E(ELEC)=-15826.580 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=30.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4392.672 E(kin)=5165.203 temperature=375.316 | | Etotal =-9557.875 grad(E)=30.195 E(BOND)=1760.781 E(ANGL)=1474.106 | | E(DIHE)=2280.256 E(IMPR)=348.805 E(VDW )=311.768 E(ELEC)=-15775.728 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=26.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.257 E(kin)=28.050 temperature=2.038 | | Etotal =32.116 grad(E)=0.156 E(BOND)=41.823 E(ANGL)=19.514 | | E(DIHE)=9.348 E(IMPR)=11.561 E(VDW )=17.331 E(ELEC)=30.312 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4282.033 E(kin)=5190.009 temperature=377.118 | | Etotal =-9472.041 grad(E)=30.334 E(BOND)=1770.039 E(ANGL)=1495.505 | | E(DIHE)=2281.124 E(IMPR)=359.806 E(VDW )=310.874 E(ELEC)=-15730.866 | | E(HARM)=0.000 E(CDIH)=15.978 E(NCS )=0.000 E(NOE )=25.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.606 E(kin)=39.668 temperature=2.882 | | Etotal =115.711 grad(E)=0.230 E(BOND)=43.390 E(ANGL)=36.866 | | E(DIHE)=7.674 E(IMPR)=29.286 E(VDW )=15.313 E(ELEC)=58.174 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4496.148 E(kin)=5134.392 temperature=373.077 | | Etotal =-9630.540 grad(E)=30.103 E(BOND)=1785.700 E(ANGL)=1440.285 | | E(DIHE)=2277.739 E(IMPR)=341.735 E(VDW )=384.296 E(ELEC)=-15899.076 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4442.375 E(kin)=5171.108 temperature=375.745 | | Etotal =-9613.483 grad(E)=30.160 E(BOND)=1758.764 E(ANGL)=1463.067 | | E(DIHE)=2272.342 E(IMPR)=334.440 E(VDW )=371.131 E(ELEC)=-15855.785 | | E(HARM)=0.000 E(CDIH)=16.215 E(NCS )=0.000 E(NOE )=26.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.377 E(kin)=28.561 temperature=2.075 | | Etotal =43.898 grad(E)=0.124 E(BOND)=32.345 E(ANGL)=35.097 | | E(DIHE)=7.146 E(IMPR)=9.175 E(VDW )=32.744 E(ELEC)=56.101 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4335.480 E(kin)=5183.708 temperature=376.660 | | Etotal =-9519.189 grad(E)=30.276 E(BOND)=1766.281 E(ANGL)=1484.692 | | E(DIHE)=2278.197 E(IMPR)=351.351 E(VDW )=330.960 E(ELEC)=-15772.506 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=25.779 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.616 E(kin)=37.421 temperature=2.719 | | Etotal =118.381 grad(E)=0.217 E(BOND)=40.399 E(ANGL)=39.376 | | E(DIHE)=8.568 E(IMPR)=27.254 E(VDW )=36.340 E(ELEC)=82.298 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4509.304 E(kin)=5192.810 temperature=377.322 | | Etotal =-9702.114 grad(E)=29.692 E(BOND)=1769.581 E(ANGL)=1439.225 | | E(DIHE)=2285.358 E(IMPR)=338.819 E(VDW )=338.543 E(ELEC)=-15919.235 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4499.155 E(kin)=5164.080 temperature=375.234 | | Etotal =-9663.235 grad(E)=30.049 E(BOND)=1743.239 E(ANGL)=1475.372 | | E(DIHE)=2289.325 E(IMPR)=343.347 E(VDW )=389.173 E(ELEC)=-15945.433 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=28.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.086 E(kin)=30.956 temperature=2.249 | | Etotal =32.251 grad(E)=0.217 E(BOND)=41.796 E(ANGL)=29.229 | | E(DIHE)=8.243 E(IMPR)=8.080 E(VDW )=28.136 E(ELEC)=35.066 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4376.399 E(kin)=5178.801 temperature=376.304 | | Etotal =-9555.200 grad(E)=30.219 E(BOND)=1760.520 E(ANGL)=1482.362 | | E(DIHE)=2280.979 E(IMPR)=349.350 E(VDW )=345.513 E(ELEC)=-15815.737 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=26.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.815 E(kin)=36.906 temperature=2.682 | | Etotal =121.083 grad(E)=0.238 E(BOND)=41.956 E(ANGL)=37.320 | | E(DIHE)=9.760 E(IMPR)=24.196 E(VDW )=42.705 E(ELEC)=104.853 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.07613 0.03776 0.02965 ang. mom. [amu A/ps] : 334395.24813 169702.37885 60272.96958 kin. ener. [Kcal/mol] : 2.23492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4668.786 E(kin)=4879.701 temperature=354.570 | | Etotal =-9548.487 grad(E)=29.654 E(BOND)=1739.072 E(ANGL)=1487.832 | | E(DIHE)=2285.358 E(IMPR)=474.347 E(VDW )=338.543 E(ELEC)=-15919.235 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5095.936 E(kin)=4831.577 temperature=351.074 | | Etotal =-9927.512 grad(E)=28.950 E(BOND)=1719.679 E(ANGL)=1391.270 | | E(DIHE)=2307.939 E(IMPR)=322.302 E(VDW )=419.103 E(ELEC)=-16129.846 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=31.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4912.918 E(kin)=4868.401 temperature=353.749 | | Etotal =-9781.319 grad(E)=29.374 E(BOND)=1697.447 E(ANGL)=1461.062 | | E(DIHE)=2302.086 E(IMPR)=370.139 E(VDW )=389.430 E(ELEC)=-16043.280 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=29.084 | | 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)=138.065 E(kin)=33.355 temperature=2.424 | | Etotal =128.455 grad(E)=0.311 E(BOND)=32.607 E(ANGL)=33.860 | | E(DIHE)=8.506 E(IMPR)=34.886 E(VDW )=39.890 E(ELEC)=95.473 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=4.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5190.494 E(kin)=4810.504 temperature=349.542 | | Etotal =-10000.998 grad(E)=29.084 E(BOND)=1730.904 E(ANGL)=1347.099 | | E(DIHE)=2300.731 E(IMPR)=326.997 E(VDW )=456.315 E(ELEC)=-16219.148 | | E(HARM)=0.000 E(CDIH)=23.937 E(NCS )=0.000 E(NOE )=32.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5158.481 E(kin)=4828.001 temperature=350.814 | | Etotal =-9986.483 grad(E)=29.010 E(BOND)=1671.633 E(ANGL)=1413.832 | | E(DIHE)=2289.127 E(IMPR)=325.512 E(VDW )=408.851 E(ELEC)=-16141.472 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=30.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.986 E(kin)=26.806 temperature=1.948 | | Etotal =35.777 grad(E)=0.126 E(BOND)=38.649 E(ANGL)=29.189 | | E(DIHE)=8.277 E(IMPR)=10.586 E(VDW )=36.557 E(ELEC)=62.950 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5035.700 E(kin)=4848.201 temperature=352.282 | | Etotal =-9883.901 grad(E)=29.192 E(BOND)=1684.540 E(ANGL)=1437.447 | | E(DIHE)=2295.607 E(IMPR)=347.826 E(VDW )=399.141 E(ELEC)=-16092.376 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=29.757 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.588 E(kin)=36.381 temperature=2.644 | | Etotal =139.332 grad(E)=0.299 E(BOND)=38.014 E(ANGL)=39.458 | | E(DIHE)=10.603 E(IMPR)=34.095 E(VDW )=39.473 E(ELEC)=94.601 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=3.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5349.320 E(kin)=4843.414 temperature=351.934 | | Etotal =-10192.734 grad(E)=28.830 E(BOND)=1714.325 E(ANGL)=1372.726 | | E(DIHE)=2299.353 E(IMPR)=311.352 E(VDW )=519.812 E(ELEC)=-16445.802 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=21.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5247.854 E(kin)=4837.701 temperature=351.519 | | Etotal =-10085.555 grad(E)=28.893 E(BOND)=1671.305 E(ANGL)=1410.388 | | E(DIHE)=2287.993 E(IMPR)=331.930 E(VDW )=524.312 E(ELEC)=-16354.667 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=26.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.499 E(kin)=36.895 temperature=2.681 | | Etotal =56.843 grad(E)=0.129 E(BOND)=37.672 E(ANGL)=27.651 | | E(DIHE)=10.974 E(IMPR)=15.730 E(VDW )=36.324 E(ELEC)=73.153 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=4.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5106.418 E(kin)=4844.701 temperature=352.027 | | Etotal =-9951.119 grad(E)=29.093 E(BOND)=1680.128 E(ANGL)=1428.428 | | E(DIHE)=2293.069 E(IMPR)=342.527 E(VDW )=440.864 E(ELEC)=-16179.806 | | E(HARM)=0.000 E(CDIH)=14.854 E(NCS )=0.000 E(NOE )=28.818 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.891 E(kin)=36.887 temperature=2.680 | | Etotal =151.841 grad(E)=0.292 E(BOND)=38.410 E(ANGL)=38.151 | | E(DIHE)=11.312 E(IMPR)=30.226 E(VDW )=70.429 E(ELEC)=151.783 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=4.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5344.364 E(kin)=4802.668 temperature=348.973 | | Etotal =-10147.031 grad(E)=28.759 E(BOND)=1678.947 E(ANGL)=1464.454 | | E(DIHE)=2267.634 E(IMPR)=318.804 E(VDW )=462.251 E(ELEC)=-16379.097 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=27.297 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5361.337 E(kin)=4814.352 temperature=349.822 | | Etotal =-10175.689 grad(E)=28.727 E(BOND)=1662.505 E(ANGL)=1416.398 | | E(DIHE)=2284.151 E(IMPR)=319.098 E(VDW )=491.096 E(ELEC)=-16385.670 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.248 E(kin)=20.540 temperature=1.492 | | Etotal =22.398 grad(E)=0.125 E(BOND)=32.678 E(ANGL)=23.690 | | E(DIHE)=5.488 E(IMPR)=12.425 E(VDW )=28.272 E(ELEC)=35.779 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5170.148 E(kin)=4837.114 temperature=351.476 | | Etotal =-10007.261 grad(E)=29.001 E(BOND)=1675.722 E(ANGL)=1425.420 | | E(DIHE)=2290.839 E(IMPR)=336.670 E(VDW )=453.422 E(ELEC)=-16231.272 | | E(HARM)=0.000 E(CDIH)=14.217 E(NCS )=0.000 E(NOE )=27.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.548 E(kin)=36.037 temperature=2.619 | | Etotal =163.930 grad(E)=0.305 E(BOND)=37.838 E(ANGL)=35.483 | | E(DIHE)=10.882 E(IMPR)=28.753 E(VDW )=66.281 E(ELEC)=159.828 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00466 -0.06142 0.01104 ang. mom. [amu A/ps] : 144730.97510 -18766.40360 82529.28230 kin. ener. [Kcal/mol] : 1.08042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5580.002 E(kin)=4419.719 temperature=321.147 | | Etotal =-9999.721 grad(E)=28.875 E(BOND)=1649.928 E(ANGL)=1513.263 | | E(DIHE)=2267.634 E(IMPR)=446.326 E(VDW )=462.251 E(ELEC)=-16379.097 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=27.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6009.618 E(kin)=4520.430 temperature=328.465 | | Etotal =-10530.048 grad(E)=27.744 E(BOND)=1570.640 E(ANGL)=1294.012 | | E(DIHE)=2269.128 E(IMPR)=327.514 E(VDW )=551.979 E(ELEC)=-16578.785 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=19.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.395 E(kin)=4527.147 temperature=328.953 | | Etotal =-10359.542 grad(E)=28.154 E(BOND)=1584.999 E(ANGL)=1383.754 | | E(DIHE)=2280.850 E(IMPR)=345.596 E(VDW )=477.422 E(ELEC)=-16474.840 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=29.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.757 E(kin)=36.817 temperature=2.675 | | Etotal =122.511 grad(E)=0.250 E(BOND)=24.364 E(ANGL)=55.236 | | E(DIHE)=10.182 E(IMPR)=28.748 E(VDW )=36.441 E(ELEC)=75.027 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=4.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6171.031 E(kin)=4413.544 temperature=320.698 | | Etotal =-10584.576 grad(E)=27.678 E(BOND)=1589.285 E(ANGL)=1290.120 | | E(DIHE)=2285.137 E(IMPR)=335.168 E(VDW )=565.982 E(ELEC)=-16697.616 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=33.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6099.201 E(kin)=4489.806 temperature=326.240 | | Etotal =-10589.007 grad(E)=27.784 E(BOND)=1567.354 E(ANGL)=1324.320 | | E(DIHE)=2281.282 E(IMPR)=335.032 E(VDW )=554.497 E(ELEC)=-16691.874 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=27.129 | | 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)=56.808 E(kin)=30.762 temperature=2.235 | | Etotal =59.547 grad(E)=0.213 E(BOND)=25.196 E(ANGL)=24.703 | | E(DIHE)=5.987 E(IMPR)=10.248 E(VDW )=19.394 E(ELEC)=37.168 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5965.798 E(kin)=4508.477 temperature=327.596 | | Etotal =-10474.275 grad(E)=27.969 E(BOND)=1576.177 E(ANGL)=1354.037 | | E(DIHE)=2281.066 E(IMPR)=340.314 E(VDW )=515.960 E(ELEC)=-16583.357 | | E(HARM)=0.000 E(CDIH)=13.134 E(NCS )=0.000 E(NOE )=28.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.591 E(kin)=38.723 temperature=2.814 | | Etotal =149.803 grad(E)=0.297 E(BOND)=26.307 E(ANGL)=52.093 | | E(DIHE)=8.355 E(IMPR)=22.218 E(VDW )=48.344 E(ELEC)=123.617 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6204.726 E(kin)=4507.811 temperature=327.548 | | Etotal =-10712.537 grad(E)=27.456 E(BOND)=1537.491 E(ANGL)=1324.615 | | E(DIHE)=2288.590 E(IMPR)=333.174 E(VDW )=523.046 E(ELEC)=-16760.955 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=27.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6164.628 E(kin)=4479.016 temperature=325.456 | | Etotal =-10643.644 grad(E)=27.684 E(BOND)=1557.530 E(ANGL)=1320.889 | | E(DIHE)=2292.478 E(IMPR)=314.057 E(VDW )=561.315 E(ELEC)=-16732.495 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=28.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.550 E(kin)=26.920 temperature=1.956 | | Etotal =38.254 grad(E)=0.128 E(BOND)=21.539 E(ANGL)=26.484 | | E(DIHE)=5.620 E(IMPR)=13.770 E(VDW )=16.686 E(ELEC)=27.239 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6032.075 E(kin)=4498.656 temperature=326.883 | | Etotal =-10530.731 grad(E)=27.874 E(BOND)=1569.961 E(ANGL)=1342.988 | | E(DIHE)=2284.870 E(IMPR)=331.562 E(VDW )=531.078 E(ELEC)=-16633.070 | | E(HARM)=0.000 E(CDIH)=13.463 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.912 E(kin)=37.869 temperature=2.752 | | Etotal =147.726 grad(E)=0.287 E(BOND)=26.330 E(ANGL)=47.824 | | E(DIHE)=9.274 E(IMPR)=23.356 E(VDW )=45.914 E(ELEC)=124.006 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6218.750 E(kin)=4476.269 temperature=325.256 | | Etotal =-10695.019 grad(E)=27.424 E(BOND)=1569.638 E(ANGL)=1311.058 | | E(DIHE)=2273.353 E(IMPR)=335.403 E(VDW )=618.497 E(ELEC)=-16839.936 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=25.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6245.058 E(kin)=4474.027 temperature=325.093 | | Etotal =-10719.085 grad(E)=27.540 E(BOND)=1549.126 E(ANGL)=1306.154 | | E(DIHE)=2287.786 E(IMPR)=326.378 E(VDW )=550.085 E(ELEC)=-16779.285 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=28.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.649 E(kin)=32.941 temperature=2.394 | | Etotal =38.541 grad(E)=0.174 E(BOND)=24.066 E(ANGL)=19.606 | | E(DIHE)=6.429 E(IMPR)=13.802 E(VDW )=47.126 E(ELEC)=26.996 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6085.320 E(kin)=4492.499 temperature=326.435 | | Etotal =-10577.820 grad(E)=27.790 E(BOND)=1564.752 E(ANGL)=1333.779 | | E(DIHE)=2285.599 E(IMPR)=330.266 E(VDW )=535.830 E(ELEC)=-16669.623 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=28.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.710 E(kin)=38.218 temperature=2.777 | | Etotal =152.940 grad(E)=0.300 E(BOND)=27.316 E(ANGL)=45.451 | | E(DIHE)=8.743 E(IMPR)=21.489 E(VDW )=46.947 E(ELEC)=125.395 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.03749 -0.01646 -0.00123 ang. mom. [amu A/ps] : 97807.43942 -49263.23022 124460.76783 kin. ener. [Kcal/mol] : 0.46278 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6331.477 E(kin)=4215.988 temperature=306.343 | | Etotal =-10547.465 grad(E)=27.649 E(BOND)=1541.439 E(ANGL)=1356.329 | | E(DIHE)=2273.353 E(IMPR)=465.885 E(VDW )=618.497 E(ELEC)=-16839.936 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=25.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6873.571 E(kin)=4141.725 temperature=300.947 | | Etotal =-11015.296 grad(E)=26.922 E(BOND)=1480.118 E(ANGL)=1259.561 | | E(DIHE)=2284.071 E(IMPR)=320.333 E(VDW )=492.265 E(ELEC)=-16887.690 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=23.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6688.873 E(kin)=4194.034 temperature=304.748 | | Etotal =-10882.907 grad(E)=27.346 E(BOND)=1498.248 E(ANGL)=1254.463 | | E(DIHE)=2293.001 E(IMPR)=335.468 E(VDW )=540.830 E(ELEC)=-16847.969 | | E(HARM)=0.000 E(CDIH)=14.510 E(NCS )=0.000 E(NOE )=28.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.198 E(kin)=49.536 temperature=3.599 | | Etotal =128.616 grad(E)=0.358 E(BOND)=37.522 E(ANGL)=34.482 | | E(DIHE)=6.887 E(IMPR)=28.522 E(VDW )=31.478 E(ELEC)=43.683 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=5.825 | | 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 583791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6961.669 E(kin)=4125.001 temperature=299.732 | | Etotal =-11086.670 grad(E)=26.896 E(BOND)=1515.649 E(ANGL)=1223.093 | | E(DIHE)=2264.319 E(IMPR)=288.276 E(VDW )=550.918 E(ELEC)=-16974.555 | | E(HARM)=0.000 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=32.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6906.617 E(kin)=4139.222 temperature=300.765 | | Etotal =-11045.839 grad(E)=26.975 E(BOND)=1476.709 E(ANGL)=1225.476 | | E(DIHE)=2278.461 E(IMPR)=315.295 E(VDW )=563.682 E(ELEC)=-16946.477 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=27.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.953 E(kin)=18.850 temperature=1.370 | | Etotal =35.549 grad(E)=0.094 E(BOND)=20.894 E(ANGL)=19.579 | | E(DIHE)=14.388 E(IMPR)=14.958 E(VDW )=24.668 E(ELEC)=33.459 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6797.745 E(kin)=4166.628 temperature=302.757 | | Etotal =-10964.373 grad(E)=27.161 E(BOND)=1487.478 E(ANGL)=1239.970 | | E(DIHE)=2285.731 E(IMPR)=325.381 E(VDW )=552.256 E(ELEC)=-16897.223 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=28.186 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.877 E(kin)=46.429 temperature=3.374 | | Etotal =124.658 grad(E)=0.321 E(BOND)=32.221 E(ANGL)=31.563 | | E(DIHE)=13.419 E(IMPR)=24.907 E(VDW )=30.500 E(ELEC)=62.768 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=4.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7072.103 E(kin)=4161.439 temperature=302.380 | | Etotal =-11233.542 grad(E)=26.387 E(BOND)=1488.186 E(ANGL)=1147.318 | | E(DIHE)=2271.352 E(IMPR)=298.455 E(VDW )=594.128 E(ELEC)=-17074.283 | | E(HARM)=0.000 E(CDIH)=9.812 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)=-6989.889 E(kin)=4142.729 temperature=301.020 | | Etotal =-11132.618 grad(E)=26.835 E(BOND)=1476.874 E(ANGL)=1207.118 | | E(DIHE)=2274.935 E(IMPR)=300.343 E(VDW )=591.883 E(ELEC)=-17025.704 | | E(HARM)=0.000 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=27.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.837 E(kin)=27.250 temperature=1.980 | | Etotal =45.431 grad(E)=0.218 E(BOND)=26.617 E(ANGL)=23.628 | | E(DIHE)=8.774 E(IMPR)=11.480 E(VDW )=19.612 E(ELEC)=30.593 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=3.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6861.793 E(kin)=4158.662 temperature=302.178 | | Etotal =-11020.455 grad(E)=27.052 E(BOND)=1483.943 E(ANGL)=1229.019 | | E(DIHE)=2282.132 E(IMPR)=317.035 E(VDW )=565.465 E(ELEC)=-16940.050 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.639 E(kin)=42.562 temperature=3.093 | | Etotal =131.674 grad(E)=0.329 E(BOND)=30.875 E(ANGL)=33.016 | | E(DIHE)=13.100 E(IMPR)=24.430 E(VDW )=33.126 E(ELEC)=81.282 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7028.194 E(kin)=4188.486 temperature=304.345 | | Etotal =-11216.680 grad(E)=26.447 E(BOND)=1456.851 E(ANGL)=1227.476 | | E(DIHE)=2281.431 E(IMPR)=289.651 E(VDW )=580.883 E(ELEC)=-17084.351 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=23.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7023.038 E(kin)=4124.018 temperature=299.661 | | Etotal =-11147.056 grad(E)=26.760 E(BOND)=1468.970 E(ANGL)=1198.685 | | E(DIHE)=2272.227 E(IMPR)=308.060 E(VDW )=606.015 E(ELEC)=-17044.408 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=30.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.141 E(kin)=28.439 temperature=2.066 | | Etotal =26.247 grad(E)=0.234 E(BOND)=22.185 E(ANGL)=20.276 | | E(DIHE)=6.840 E(IMPR)=16.128 E(VDW )=9.692 E(ELEC)=29.964 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=2.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6902.104 E(kin)=4150.001 temperature=301.549 | | Etotal =-11052.105 grad(E)=26.979 E(BOND)=1480.200 E(ANGL)=1221.436 | | E(DIHE)=2279.656 E(IMPR)=314.792 E(VDW )=575.602 E(ELEC)=-16966.139 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=28.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.119 E(kin)=42.260 temperature=3.071 | | Etotal =127.204 grad(E)=0.333 E(BOND)=29.665 E(ANGL)=33.058 | | E(DIHE)=12.601 E(IMPR)=22.973 E(VDW )=33.982 E(ELEC)=84.980 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=3.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.01175 -0.01673 0.00250 ang. mom. [amu A/ps] : 92886.33131 70100.41935 -12799.25903 kin. ener. [Kcal/mol] : 0.11699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7298.171 E(kin)=3803.062 temperature=276.339 | | Etotal =-11101.233 grad(E)=26.814 E(BOND)=1433.477 E(ANGL)=1272.600 | | E(DIHE)=2281.431 E(IMPR)=383.348 E(VDW )=580.883 E(ELEC)=-17084.351 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=23.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7715.193 E(kin)=3796.943 temperature=275.895 | | Etotal =-11512.136 grad(E)=26.381 E(BOND)=1451.138 E(ANGL)=1114.134 | | E(DIHE)=2273.043 E(IMPR)=320.207 E(VDW )=666.849 E(ELEC)=-17374.298 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=27.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7543.187 E(kin)=3836.479 temperature=278.767 | | Etotal =-11379.666 grad(E)=26.282 E(BOND)=1428.298 E(ANGL)=1149.474 | | E(DIHE)=2277.831 E(IMPR)=310.693 E(VDW )=559.908 E(ELEC)=-17148.669 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=28.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.288 E(kin)=28.828 temperature=2.095 | | Etotal =115.235 grad(E)=0.284 E(BOND)=25.504 E(ANGL)=45.060 | | E(DIHE)=6.549 E(IMPR)=22.467 E(VDW )=67.919 E(ELEC)=110.760 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=1.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7803.875 E(kin)=3819.098 temperature=277.505 | | Etotal =-11622.972 grad(E)=25.879 E(BOND)=1455.431 E(ANGL)=1092.704 | | E(DIHE)=2270.334 E(IMPR)=274.795 E(VDW )=622.793 E(ELEC)=-17375.086 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=26.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7779.020 E(kin)=3795.478 temperature=275.788 | | Etotal =-11574.498 grad(E)=25.910 E(BOND)=1419.785 E(ANGL)=1116.264 | | E(DIHE)=2278.470 E(IMPR)=291.828 E(VDW )=670.675 E(ELEC)=-17391.115 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=26.974 | | 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)=22.481 E(kin)=29.398 temperature=2.136 | | Etotal =32.046 grad(E)=0.244 E(BOND)=28.598 E(ANGL)=22.487 | | E(DIHE)=6.248 E(IMPR)=15.270 E(VDW )=15.785 E(ELEC)=25.773 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7661.103 E(kin)=3815.978 temperature=277.278 | | Etotal =-11477.082 grad(E)=26.096 E(BOND)=1424.041 E(ANGL)=1132.869 | | E(DIHE)=2278.150 E(IMPR)=301.261 E(VDW )=615.292 E(ELEC)=-17269.892 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.619 E(kin)=35.608 temperature=2.587 | | Etotal =129.007 grad(E)=0.323 E(BOND)=27.428 E(ANGL)=39.290 | | E(DIHE)=6.408 E(IMPR)=21.400 E(VDW )=74.152 E(ELEC)=145.468 | | E(HARM)=0.000 E(CDIH)=2.780 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 | ------------------------------------------------------------------------------- NBONDS: found 587046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7934.990 E(kin)=3795.548 temperature=275.793 | | Etotal =-11730.538 grad(E)=25.707 E(BOND)=1373.560 E(ANGL)=1112.756 | | E(DIHE)=2261.407 E(IMPR)=297.280 E(VDW )=666.654 E(ELEC)=-17473.688 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=20.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7888.575 E(kin)=3800.496 temperature=276.153 | | Etotal =-11689.071 grad(E)=25.743 E(BOND)=1395.356 E(ANGL)=1097.088 | | E(DIHE)=2265.672 E(IMPR)=295.746 E(VDW )=648.340 E(ELEC)=-17429.238 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=26.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.152 E(kin)=23.143 temperature=1.682 | | Etotal =32.004 grad(E)=0.216 E(BOND)=26.364 E(ANGL)=20.090 | | E(DIHE)=6.124 E(IMPR)=16.937 E(VDW )=34.148 E(ELEC)=67.041 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7736.927 E(kin)=3810.818 temperature=276.903 | | Etotal =-11547.745 grad(E)=25.978 E(BOND)=1414.480 E(ANGL)=1120.942 | | E(DIHE)=2273.991 E(IMPR)=299.422 E(VDW )=626.308 E(ELEC)=-17323.007 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.542 E(kin)=32.819 temperature=2.385 | | Etotal =146.367 grad(E)=0.336 E(BOND)=30.266 E(ANGL)=38.055 | | E(DIHE)=8.630 E(IMPR)=20.191 E(VDW )=65.552 E(ELEC)=145.767 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7902.024 E(kin)=3764.796 temperature=273.559 | | Etotal =-11666.820 grad(E)=25.766 E(BOND)=1435.307 E(ANGL)=1103.650 | | E(DIHE)=2270.777 E(IMPR)=295.606 E(VDW )=677.208 E(ELEC)=-17495.056 | | E(HARM)=0.000 E(CDIH)=13.821 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7894.332 E(kin)=3779.421 temperature=274.622 | | Etotal =-11673.753 grad(E)=25.718 E(BOND)=1400.051 E(ANGL)=1110.109 | | E(DIHE)=2274.049 E(IMPR)=292.079 E(VDW )=651.996 E(ELEC)=-17442.097 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=26.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.952 E(kin)=26.784 temperature=1.946 | | Etotal =26.116 grad(E)=0.144 E(BOND)=25.806 E(ANGL)=12.252 | | E(DIHE)=5.787 E(IMPR)=9.664 E(VDW )=13.833 E(ELEC)=26.164 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7776.278 E(kin)=3802.969 temperature=276.333 | | Etotal =-11579.247 grad(E)=25.913 E(BOND)=1410.872 E(ANGL)=1118.234 | | E(DIHE)=2274.006 E(IMPR)=297.586 E(VDW )=632.730 E(ELEC)=-17352.780 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=27.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.494 E(kin)=34.234 temperature=2.488 | | Etotal =138.619 grad(E)=0.320 E(BOND)=29.876 E(ANGL)=33.848 | | E(DIHE)=8.015 E(IMPR)=18.418 E(VDW )=58.261 E(ELEC)=136.990 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.04217 0.05966 0.00866 ang. mom. [amu A/ps] : -93226.57377 -21049.65185 95116.61720 kin. ener. [Kcal/mol] : 1.49324 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8142.744 E(kin)=3416.253 temperature=248.233 | | Etotal =-11558.997 grad(E)=26.392 E(BOND)=1410.373 E(ANGL)=1144.093 | | E(DIHE)=2270.777 E(IMPR)=387.919 E(VDW )=677.208 E(ELEC)=-17495.056 | | E(HARM)=0.000 E(CDIH)=13.821 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 | ------------------------------------------------------------------------------- NBONDS: found 589893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8504.881 E(kin)=3469.868 temperature=252.129 | | Etotal =-11974.749 grad(E)=25.264 E(BOND)=1340.889 E(ANGL)=1048.141 | | E(DIHE)=2279.557 E(IMPR)=283.746 E(VDW )=713.697 E(ELEC)=-17670.835 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=21.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8390.431 E(kin)=3485.367 temperature=253.255 | | Etotal =-11875.798 grad(E)=25.422 E(BOND)=1344.800 E(ANGL)=1060.665 | | E(DIHE)=2281.005 E(IMPR)=288.532 E(VDW )=686.665 E(ELEC)=-17581.111 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=28.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.523 E(kin)=40.318 temperature=2.930 | | Etotal =93.855 grad(E)=0.283 E(BOND)=19.418 E(ANGL)=30.986 | | E(DIHE)=4.823 E(IMPR)=16.639 E(VDW )=19.282 E(ELEC)=51.551 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.218 | | 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 590170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8682.904 E(kin)=3404.719 temperature=247.395 | | Etotal =-12087.623 grad(E)=25.081 E(BOND)=1345.003 E(ANGL)=1060.085 | | E(DIHE)=2274.047 E(IMPR)=272.661 E(VDW )=781.949 E(ELEC)=-17852.965 | | E(HARM)=0.000 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=21.991 | | 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)=-8620.518 E(kin)=3461.236 temperature=251.501 | | Etotal =-12081.754 grad(E)=25.006 E(BOND)=1329.056 E(ANGL)=1036.654 | | E(DIHE)=2274.938 E(IMPR)=268.748 E(VDW )=746.077 E(ELEC)=-17774.666 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=26.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.655 E(kin)=23.608 temperature=1.715 | | Etotal =37.752 grad(E)=0.162 E(BOND)=18.878 E(ANGL)=13.512 | | E(DIHE)=5.851 E(IMPR)=8.740 E(VDW )=15.605 E(ELEC)=48.862 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=1.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8505.474 E(kin)=3473.302 temperature=252.378 | | Etotal =-11978.776 grad(E)=25.214 E(BOND)=1336.928 E(ANGL)=1048.659 | | E(DIHE)=2277.971 E(IMPR)=278.640 E(VDW )=716.371 E(ELEC)=-17677.889 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=27.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.702 E(kin)=35.171 temperature=2.556 | | Etotal =125.385 grad(E)=0.311 E(BOND)=20.705 E(ANGL)=26.749 | | E(DIHE)=6.160 E(IMPR)=16.567 E(VDW )=34.498 E(ELEC)=109.034 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8656.608 E(kin)=3457.419 temperature=251.224 | | Etotal =-12114.027 grad(E)=24.895 E(BOND)=1324.063 E(ANGL)=1033.200 | | E(DIHE)=2273.599 E(IMPR)=265.036 E(VDW )=759.487 E(ELEC)=-17808.768 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=31.247 | | 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)=-8676.493 E(kin)=3438.293 temperature=249.834 | | Etotal =-12114.786 grad(E)=24.923 E(BOND)=1328.821 E(ANGL)=1019.475 | | E(DIHE)=2273.224 E(IMPR)=270.371 E(VDW )=774.154 E(ELEC)=-17820.171 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.610 E(kin)=22.973 temperature=1.669 | | Etotal =24.503 grad(E)=0.209 E(BOND)=17.529 E(ANGL)=21.898 | | E(DIHE)=3.580 E(IMPR)=8.854 E(VDW )=19.773 E(ELEC)=36.425 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8562.481 E(kin)=3461.632 temperature=251.530 | | Etotal =-12024.113 grad(E)=25.117 E(BOND)=1334.226 E(ANGL)=1038.931 | | E(DIHE)=2276.389 E(IMPR)=275.884 E(VDW )=735.632 E(ELEC)=-17725.316 | | E(HARM)=0.000 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=27.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.816 E(kin)=35.678 temperature=2.592 | | Etotal =121.622 grad(E)=0.313 E(BOND)=20.070 E(ANGL)=28.742 | | E(DIHE)=5.881 E(IMPR)=14.977 E(VDW )=40.813 E(ELEC)=113.431 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8799.570 E(kin)=3438.286 temperature=249.834 | | Etotal =-12237.856 grad(E)=24.676 E(BOND)=1336.511 E(ANGL)=1006.979 | | E(DIHE)=2270.162 E(IMPR)=286.706 E(VDW )=746.354 E(ELEC)=-17922.715 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=26.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8712.810 E(kin)=3457.631 temperature=251.239 | | Etotal =-12170.441 grad(E)=24.847 E(BOND)=1317.003 E(ANGL)=1031.980 | | E(DIHE)=2267.663 E(IMPR)=272.771 E(VDW )=734.266 E(ELEC)=-17834.111 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=27.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.466 E(kin)=27.498 temperature=1.998 | | Etotal =45.357 grad(E)=0.166 E(BOND)=17.926 E(ANGL)=22.968 | | E(DIHE)=4.624 E(IMPR)=11.566 E(VDW )=27.565 E(ELEC)=37.846 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=2.962 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8600.063 E(kin)=3460.632 temperature=251.458 | | Etotal =-12060.695 grad(E)=25.049 E(BOND)=1329.920 E(ANGL)=1037.193 | | E(DIHE)=2274.207 E(IMPR)=275.105 E(VDW )=735.290 E(ELEC)=-17752.515 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=27.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.411 E(kin)=33.864 temperature=2.461 | | Etotal =124.992 grad(E)=0.306 E(BOND)=20.930 E(ANGL)=27.578 | | E(DIHE)=6.750 E(IMPR)=14.265 E(VDW )=37.942 E(ELEC)=110.577 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00595 -0.02891 0.02022 ang. mom. [amu A/ps] : -5317.85304 49342.00170 -48511.88739 kin. ener. [Kcal/mol] : 0.35304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9032.004 E(kin)=3104.206 temperature=225.559 | | Etotal =-12136.209 grad(E)=25.588 E(BOND)=1315.275 E(ANGL)=1043.983 | | E(DIHE)=2270.162 E(IMPR)=372.584 E(VDW )=746.354 E(ELEC)=-17922.715 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=26.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9321.594 E(kin)=3135.002 temperature=227.797 | | Etotal =-12456.596 grad(E)=24.257 E(BOND)=1270.875 E(ANGL)=937.285 | | E(DIHE)=2271.578 E(IMPR)=289.016 E(VDW )=767.842 E(ELEC)=-18027.212 | | E(HARM)=0.000 E(CDIH)=9.170 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.337 E(kin)=3131.751 temperature=227.560 | | Etotal =-12353.088 grad(E)=24.544 E(BOND)=1277.033 E(ANGL)=988.108 | | E(DIHE)=2276.952 E(IMPR)=278.962 E(VDW )=738.287 E(ELEC)=-17949.203 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=24.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.810 E(kin)=24.367 temperature=1.771 | | Etotal =63.628 grad(E)=0.209 E(BOND)=19.682 E(ANGL)=26.456 | | E(DIHE)=4.348 E(IMPR)=15.958 E(VDW )=26.037 E(ELEC)=46.778 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=1.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9419.047 E(kin)=3108.586 temperature=225.877 | | Etotal =-12527.633 grad(E)=23.899 E(BOND)=1276.685 E(ANGL)=946.693 | | E(DIHE)=2292.063 E(IMPR)=260.102 E(VDW )=784.387 E(ELEC)=-18126.178 | | E(HARM)=0.000 E(CDIH)=13.504 E(NCS )=0.000 E(NOE )=25.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9387.203 E(kin)=3107.414 temperature=225.792 | | Etotal =-12494.617 grad(E)=24.229 E(BOND)=1271.130 E(ANGL)=939.917 | | E(DIHE)=2282.932 E(IMPR)=273.000 E(VDW )=768.770 E(ELEC)=-18067.318 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=25.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.191 E(kin)=22.646 temperature=1.646 | | Etotal =28.707 grad(E)=0.201 E(BOND)=19.017 E(ANGL)=15.819 | | E(DIHE)=4.632 E(IMPR)=10.297 E(VDW )=15.928 E(ELEC)=24.937 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9304.270 E(kin)=3119.583 temperature=226.676 | | Etotal =-12423.853 grad(E)=24.387 E(BOND)=1274.082 E(ANGL)=964.012 | | E(DIHE)=2279.942 E(IMPR)=275.981 E(VDW )=753.528 E(ELEC)=-18008.261 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.532 E(kin)=26.483 temperature=1.924 | | Etotal =86.278 grad(E)=0.259 E(BOND)=19.576 E(ANGL)=32.491 | | E(DIHE)=5.396 E(IMPR)=13.756 E(VDW )=26.422 E(ELEC)=69.948 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9555.005 E(kin)=3049.784 temperature=221.604 | | Etotal =-12604.788 grad(E)=24.455 E(BOND)=1264.625 E(ANGL)=925.683 | | E(DIHE)=2260.448 E(IMPR)=284.180 E(VDW )=845.783 E(ELEC)=-18224.253 | | E(HARM)=0.000 E(CDIH)=13.949 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9507.983 E(kin)=3113.277 temperature=226.218 | | Etotal =-12621.260 grad(E)=24.021 E(BOND)=1257.816 E(ANGL)=938.455 | | E(DIHE)=2275.606 E(IMPR)=258.931 E(VDW )=816.166 E(ELEC)=-18201.593 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=22.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.757 E(kin)=26.569 temperature=1.931 | | Etotal =49.251 grad(E)=0.247 E(BOND)=19.262 E(ANGL)=16.481 | | E(DIHE)=6.416 E(IMPR)=11.127 E(VDW )=22.240 E(ELEC)=44.722 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9372.174 E(kin)=3117.481 temperature=226.523 | | Etotal =-12489.655 grad(E)=24.265 E(BOND)=1268.660 E(ANGL)=955.493 | | E(DIHE)=2278.497 E(IMPR)=270.298 E(VDW )=774.408 E(ELEC)=-18072.705 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=23.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.856 E(kin)=26.678 temperature=1.938 | | Etotal =120.130 grad(E)=0.308 E(BOND)=20.927 E(ANGL)=30.651 | | E(DIHE)=6.108 E(IMPR)=15.232 E(VDW )=38.758 E(ELEC)=110.610 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=2.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9563.106 E(kin)=3077.209 temperature=223.597 | | Etotal =-12640.315 grad(E)=24.260 E(BOND)=1226.152 E(ANGL)=987.288 | | E(DIHE)=2262.589 E(IMPR)=261.704 E(VDW )=824.127 E(ELEC)=-18236.636 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=23.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9551.433 E(kin)=3098.013 temperature=225.109 | | Etotal =-12649.446 grad(E)=23.932 E(BOND)=1255.047 E(ANGL)=938.173 | | E(DIHE)=2262.683 E(IMPR)=255.042 E(VDW )=837.995 E(ELEC)=-18239.739 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.276 E(kin)=21.960 temperature=1.596 | | Etotal =22.652 grad(E)=0.209 E(BOND)=19.071 E(ANGL)=24.268 | | E(DIHE)=3.288 E(IMPR)=9.879 E(VDW )=12.221 E(ELEC)=14.078 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9416.989 E(kin)=3112.614 temperature=226.170 | | Etotal =-12529.603 grad(E)=24.182 E(BOND)=1265.257 E(ANGL)=951.163 | | E(DIHE)=2274.543 E(IMPR)=266.484 E(VDW )=790.304 E(ELEC)=-18114.463 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=24.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.422 E(kin)=26.934 temperature=1.957 | | Etotal =125.455 grad(E)=0.321 E(BOND)=21.310 E(ANGL)=30.134 | | E(DIHE)=8.808 E(IMPR)=15.558 E(VDW )=43.841 E(ELEC)=120.237 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00807 -0.00960 -0.01038 ang. mom. [amu A/ps] : -11272.69723 106981.99993-115915.27833 kin. ener. [Kcal/mol] : 0.07306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9771.328 E(kin)=2833.656 temperature=205.900 | | Etotal =-12604.985 grad(E)=24.486 E(BOND)=1207.508 E(ANGL)=1023.780 | | E(DIHE)=2262.589 E(IMPR)=279.186 E(VDW )=824.127 E(ELEC)=-18236.636 | | E(HARM)=0.000 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=23.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10215.141 E(kin)=2758.485 temperature=200.438 | | Etotal =-12973.626 grad(E)=23.078 E(BOND)=1181.745 E(ANGL)=873.930 | | E(DIHE)=2274.739 E(IMPR)=230.578 E(VDW )=878.460 E(ELEC)=-18451.460 | | E(HARM)=0.000 E(CDIH)=14.603 E(NCS )=0.000 E(NOE )=23.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10057.102 E(kin)=2804.858 temperature=203.807 | | Etotal =-12861.960 grad(E)=23.452 E(BOND)=1203.559 E(ANGL)=878.385 | | E(DIHE)=2268.377 E(IMPR)=245.952 E(VDW )=853.531 E(ELEC)=-18348.455 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=24.385 | | 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)=122.979 E(kin)=32.556 temperature=2.366 | | Etotal =97.089 grad(E)=0.302 E(BOND)=26.739 E(ANGL)=32.800 | | E(DIHE)=4.550 E(IMPR)=11.887 E(VDW )=34.070 E(ELEC)=78.690 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10298.997 E(kin)=2763.574 temperature=200.808 | | Etotal =-13062.571 grad(E)=23.133 E(BOND)=1196.483 E(ANGL)=843.746 | | E(DIHE)=2268.637 E(IMPR)=242.991 E(VDW )=899.092 E(ELEC)=-18552.555 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10263.443 E(kin)=2762.831 temperature=200.754 | | Etotal =-13026.274 grad(E)=23.022 E(BOND)=1182.552 E(ANGL)=857.932 | | E(DIHE)=2270.322 E(IMPR)=238.448 E(VDW )=860.326 E(ELEC)=-18471.387 | | E(HARM)=0.000 E(CDIH)=11.916 E(NCS )=0.000 E(NOE )=23.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.964 E(kin)=15.442 temperature=1.122 | | Etotal =31.622 grad(E)=0.191 E(BOND)=27.548 E(ANGL)=16.245 | | E(DIHE)=5.599 E(IMPR)=8.998 E(VDW )=20.558 E(ELEC)=35.962 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10160.273 E(kin)=2783.844 temperature=202.281 | | Etotal =-12944.117 grad(E)=23.237 E(BOND)=1193.055 E(ANGL)=868.159 | | E(DIHE)=2269.350 E(IMPR)=242.200 E(VDW )=856.929 E(ELEC)=-18409.921 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=24.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.584 E(kin)=33.026 temperature=2.400 | | Etotal =109.375 grad(E)=0.332 E(BOND)=29.108 E(ANGL)=27.829 | | E(DIHE)=5.193 E(IMPR)=11.189 E(VDW )=28.342 E(ELEC)=86.722 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10306.177 E(kin)=2766.765 temperature=201.040 | | Etotal =-13072.942 grad(E)=22.881 E(BOND)=1196.303 E(ANGL)=836.439 | | E(DIHE)=2267.302 E(IMPR)=246.105 E(VDW )=902.367 E(ELEC)=-18553.929 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=21.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10339.875 E(kin)=2753.327 temperature=200.063 | | Etotal =-13093.202 grad(E)=22.815 E(BOND)=1183.674 E(ANGL)=838.838 | | E(DIHE)=2267.161 E(IMPR)=236.761 E(VDW )=907.305 E(ELEC)=-18561.163 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=24.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.074 E(kin)=22.898 temperature=1.664 | | Etotal =27.276 grad(E)=0.169 E(BOND)=23.724 E(ANGL)=13.857 | | E(DIHE)=5.952 E(IMPR)=11.116 E(VDW )=8.006 E(ELEC)=16.547 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10220.140 E(kin)=2773.672 temperature=201.541 | | Etotal =-12993.812 grad(E)=23.096 E(BOND)=1189.928 E(ANGL)=858.385 | | E(DIHE)=2268.620 E(IMPR)=240.387 E(VDW )=873.721 E(ELEC)=-18460.335 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=24.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.497 E(kin)=33.300 temperature=2.420 | | Etotal =114.728 grad(E)=0.350 E(BOND)=27.785 E(ANGL)=27.773 | | E(DIHE)=5.554 E(IMPR)=11.456 E(VDW )=33.479 E(ELEC)=100.937 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10382.743 E(kin)=2751.082 temperature=199.900 | | Etotal =-13133.825 grad(E)=22.867 E(BOND)=1172.610 E(ANGL)=856.522 | | E(DIHE)=2268.405 E(IMPR)=232.155 E(VDW )=892.849 E(ELEC)=-18584.149 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=20.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10355.976 E(kin)=2761.548 temperature=200.661 | | Etotal =-13117.525 grad(E)=22.814 E(BOND)=1178.329 E(ANGL)=843.385 | | E(DIHE)=2264.861 E(IMPR)=238.872 E(VDW )=903.352 E(ELEC)=-18578.348 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=20.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.616 E(kin)=20.725 temperature=1.506 | | Etotal =36.342 grad(E)=0.160 E(BOND)=19.736 E(ANGL)=15.302 | | E(DIHE)=2.181 E(IMPR)=7.415 E(VDW )=10.315 E(ELEC)=22.488 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=1.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10254.099 E(kin)=2770.641 temperature=201.321 | | Etotal =-13024.740 grad(E)=23.026 E(BOND)=1187.028 E(ANGL)=854.635 | | E(DIHE)=2267.680 E(IMPR)=240.008 E(VDW )=881.129 E(ELEC)=-18489.839 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=23.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.249 E(kin)=31.090 temperature=2.259 | | Etotal =114.331 grad(E)=0.337 E(BOND)=26.488 E(ANGL)=26.062 | | E(DIHE)=5.194 E(IMPR)=10.611 E(VDW )=32.122 E(ELEC)=101.877 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00952 0.00956 -0.00156 ang. mom. [amu A/ps] : 24490.28578-195432.52568 34015.50124 kin. ener. [Kcal/mol] : 0.05089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10727.902 E(kin)=2381.703 temperature=173.060 | | Etotal =-13109.604 grad(E)=22.962 E(BOND)=1154.513 E(ANGL)=891.218 | | E(DIHE)=2268.405 E(IMPR)=239.776 E(VDW )=892.849 E(ELEC)=-18584.149 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=20.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11062.431 E(kin)=2418.862 temperature=175.760 | | Etotal =-13481.293 grad(E)=21.697 E(BOND)=1118.554 E(ANGL)=767.328 | | E(DIHE)=2257.036 E(IMPR)=220.773 E(VDW )=865.241 E(ELEC)=-18747.187 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=23.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10933.721 E(kin)=2449.668 temperature=177.999 | | Etotal =-13383.389 grad(E)=21.741 E(BOND)=1104.376 E(ANGL)=791.698 | | E(DIHE)=2260.146 E(IMPR)=219.600 E(VDW )=849.772 E(ELEC)=-18643.440 | | E(HARM)=0.000 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=21.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.789 E(kin)=29.266 temperature=2.127 | | Etotal =98.486 grad(E)=0.382 E(BOND)=25.720 E(ANGL)=25.012 | | E(DIHE)=4.591 E(IMPR)=5.508 E(VDW )=10.190 E(ELEC)=70.344 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11111.337 E(kin)=2419.458 temperature=175.803 | | Etotal =-13530.795 grad(E)=21.272 E(BOND)=1123.871 E(ANGL)=759.990 | | E(DIHE)=2262.217 E(IMPR)=216.025 E(VDW )=984.106 E(ELEC)=-18912.444 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11082.274 E(kin)=2414.166 temperature=175.419 | | Etotal =-13496.439 grad(E)=21.415 E(BOND)=1097.566 E(ANGL)=773.914 | | E(DIHE)=2259.667 E(IMPR)=214.950 E(VDW )=918.503 E(ELEC)=-18795.836 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.850 E(kin)=22.350 temperature=1.624 | | Etotal =32.525 grad(E)=0.342 E(BOND)=22.525 E(ANGL)=18.336 | | E(DIHE)=3.264 E(IMPR)=8.842 E(VDW )=32.921 E(ELEC)=61.645 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11007.997 E(kin)=2431.917 temperature=176.709 | | Etotal =-13439.914 grad(E)=21.578 E(BOND)=1100.971 E(ANGL)=782.806 | | E(DIHE)=2259.906 E(IMPR)=217.275 E(VDW )=884.138 E(ELEC)=-18719.638 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=22.385 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.054 E(kin)=31.514 temperature=2.290 | | Etotal =92.595 grad(E)=0.398 E(BOND)=24.414 E(ANGL)=23.664 | | E(DIHE)=3.990 E(IMPR)=7.724 E(VDW )=42.128 E(ELEC)=100.898 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11189.846 E(kin)=2423.172 temperature=176.073 | | Etotal =-13613.017 grad(E)=20.781 E(BOND)=1074.575 E(ANGL)=758.485 | | E(DIHE)=2264.864 E(IMPR)=217.495 E(VDW )=979.926 E(ELEC)=-18939.469 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=22.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11168.883 E(kin)=2417.492 temperature=175.661 | | Etotal =-13586.376 grad(E)=21.226 E(BOND)=1086.303 E(ANGL)=762.584 | | E(DIHE)=2267.108 E(IMPR)=212.967 E(VDW )=977.805 E(ELEC)=-18926.595 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=22.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.614 E(kin)=17.573 temperature=1.277 | | Etotal =25.969 grad(E)=0.205 E(BOND)=18.562 E(ANGL)=12.792 | | E(DIHE)=5.697 E(IMPR)=7.052 E(VDW )=16.591 E(ELEC)=22.239 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=1.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11061.626 E(kin)=2427.109 temperature=176.359 | | Etotal =-13488.735 grad(E)=21.461 E(BOND)=1096.082 E(ANGL)=776.066 | | E(DIHE)=2262.307 E(IMPR)=215.839 E(VDW )=915.360 E(ELEC)=-18788.624 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=22.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.046 E(kin)=28.482 temperature=2.070 | | Etotal =103.477 grad(E)=0.383 E(BOND)=23.665 E(ANGL)=22.776 | | E(DIHE)=5.741 E(IMPR)=7.776 E(VDW )=56.786 E(ELEC)=128.335 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11228.952 E(kin)=2447.559 temperature=177.845 | | Etotal =-13676.511 grad(E)=20.986 E(BOND)=1080.362 E(ANGL)=768.034 | | E(DIHE)=2252.328 E(IMPR)=208.700 E(VDW )=1001.691 E(ELEC)=-19026.822 | | E(HARM)=0.000 E(CDIH)=14.740 E(NCS )=0.000 E(NOE )=24.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11190.898 E(kin)=2414.459 temperature=175.440 | | Etotal =-13605.357 grad(E)=21.185 E(BOND)=1091.946 E(ANGL)=768.065 | | E(DIHE)=2258.994 E(IMPR)=213.281 E(VDW )=1033.596 E(ELEC)=-19006.130 | | E(HARM)=0.000 E(CDIH)=11.731 E(NCS )=0.000 E(NOE )=23.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.259 E(kin)=20.190 temperature=1.467 | | Etotal =28.466 grad(E)=0.234 E(BOND)=21.858 E(ANGL)=12.279 | | E(DIHE)=4.826 E(IMPR)=7.018 E(VDW )=25.519 E(ELEC)=40.250 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11093.944 E(kin)=2423.946 temperature=176.130 | | Etotal =-13517.890 grad(E)=21.392 E(BOND)=1095.048 E(ANGL)=774.065 | | E(DIHE)=2261.479 E(IMPR)=215.199 E(VDW )=944.919 E(ELEC)=-18843.000 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=22.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.770 E(kin)=27.209 temperature=1.977 | | Etotal =103.843 grad(E)=0.372 E(BOND)=23.295 E(ANGL)=20.946 | | E(DIHE)=5.710 E(IMPR)=7.674 E(VDW )=72.128 E(ELEC)=147.064 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=2.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.02196 -0.01064 0.00947 ang. mom. [amu A/ps] : -4361.80221 -57940.39057 -40365.83332 kin. ener. [Kcal/mol] : 0.18897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11616.020 E(kin)=2031.805 temperature=147.636 | | Etotal =-13647.826 grad(E)=21.133 E(BOND)=1071.107 E(ANGL)=799.579 | | E(DIHE)=2252.328 E(IMPR)=215.094 E(VDW )=1001.691 E(ELEC)=-19026.822 | | E(HARM)=0.000 E(CDIH)=14.740 E(NCS )=0.000 E(NOE )=24.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11899.632 E(kin)=2105.798 temperature=153.012 | | Etotal =-14005.430 grad(E)=19.595 E(BOND)=1004.073 E(ANGL)=675.857 | | E(DIHE)=2249.976 E(IMPR)=195.609 E(VDW )=1040.014 E(ELEC)=-19205.960 | | E(HARM)=0.000 E(CDIH)=11.885 E(NCS )=0.000 E(NOE )=23.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11786.261 E(kin)=2099.755 temperature=152.573 | | Etotal =-13886.016 grad(E)=20.133 E(BOND)=1036.267 E(ANGL)=712.292 | | E(DIHE)=2249.873 E(IMPR)=202.380 E(VDW )=1014.926 E(ELEC)=-19135.650 | | E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=22.379 | | 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)=86.210 E(kin)=23.667 temperature=1.720 | | Etotal =75.503 grad(E)=0.324 E(BOND)=17.131 E(ANGL)=25.401 | | E(DIHE)=4.218 E(IMPR)=5.300 E(VDW )=12.489 E(ELEC)=51.783 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=1.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11926.906 E(kin)=2077.459 temperature=150.953 | | Etotal =-14004.364 grad(E)=19.661 E(BOND)=1018.276 E(ANGL)=685.960 | | E(DIHE)=2259.553 E(IMPR)=189.581 E(VDW )=1069.131 E(ELEC)=-19264.591 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=27.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11928.180 E(kin)=2067.084 temperature=150.199 | | Etotal =-13995.264 grad(E)=19.813 E(BOND)=1026.555 E(ANGL)=677.976 | | E(DIHE)=2256.895 E(IMPR)=190.478 E(VDW )=1051.801 E(ELEC)=-19233.416 | | E(HARM)=0.000 E(CDIH)=11.937 E(NCS )=0.000 E(NOE )=22.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.653 E(kin)=17.375 temperature=1.262 | | Etotal =17.132 grad(E)=0.156 E(BOND)=12.128 E(ANGL)=11.884 | | E(DIHE)=3.141 E(IMPR)=7.292 E(VDW )=22.457 E(ELEC)=19.322 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.128 | | 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)=-11857.220 E(kin)=2083.419 temperature=151.386 | | Etotal =-13940.640 grad(E)=19.973 E(BOND)=1031.411 E(ANGL)=695.134 | | E(DIHE)=2253.384 E(IMPR)=196.429 E(VDW )=1033.364 E(ELEC)=-19184.533 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=22.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.851 E(kin)=26.417 temperature=1.919 | | Etotal =77.336 grad(E)=0.300 E(BOND)=15.616 E(ANGL)=26.222 | | E(DIHE)=5.114 E(IMPR)=8.720 E(VDW )=25.886 E(ELEC)=62.585 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=1.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11989.333 E(kin)=2039.617 temperature=148.203 | | Etotal =-14028.950 grad(E)=20.049 E(BOND)=1020.243 E(ANGL)=683.307 | | E(DIHE)=2266.523 E(IMPR)=180.259 E(VDW )=1011.336 E(ELEC)=-19221.107 | | E(HARM)=0.000 E(CDIH)=9.770 E(NCS )=0.000 E(NOE )=20.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11969.000 E(kin)=2072.084 temperature=150.562 | | Etotal =-14041.084 grad(E)=19.690 E(BOND)=1022.112 E(ANGL)=672.569 | | E(DIHE)=2259.590 E(IMPR)=181.903 E(VDW )=1057.849 E(ELEC)=-19267.103 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=22.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.219 E(kin)=15.086 temperature=1.096 | | Etotal =22.824 grad(E)=0.203 E(BOND)=14.511 E(ANGL)=14.265 | | E(DIHE)=4.820 E(IMPR)=5.105 E(VDW )=23.690 E(ELEC)=26.630 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=2.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11894.480 E(kin)=2079.641 temperature=151.112 | | Etotal =-13974.121 grad(E)=19.879 E(BOND)=1028.311 E(ANGL)=687.612 | | E(DIHE)=2255.453 E(IMPR)=191.587 E(VDW )=1041.525 E(ELEC)=-19212.056 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=22.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.879 E(kin)=23.867 temperature=1.734 | | Etotal =80.018 grad(E)=0.303 E(BOND)=15.874 E(ANGL)=25.286 | | E(DIHE)=5.809 E(IMPR)=10.309 E(VDW )=27.695 E(ELEC)=66.051 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=2.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11986.444 E(kin)=2072.872 temperature=150.620 | | Etotal =-14059.317 grad(E)=19.855 E(BOND)=1006.662 E(ANGL)=692.789 | | E(DIHE)=2254.229 E(IMPR)=198.356 E(VDW )=1035.385 E(ELEC)=-19275.270 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=20.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11979.002 E(kin)=2064.854 temperature=150.037 | | Etotal =-14043.856 grad(E)=19.677 E(BOND)=1017.909 E(ANGL)=683.775 | | E(DIHE)=2260.315 E(IMPR)=180.519 E(VDW )=1030.598 E(ELEC)=-19249.160 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=21.452 | | 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)=6.998 E(kin)=16.732 temperature=1.216 | | Etotal =18.654 grad(E)=0.285 E(BOND)=15.179 E(ANGL)=13.851 | | E(DIHE)=3.067 E(IMPR)=8.795 E(VDW )=11.506 E(ELEC)=18.703 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=1.618 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11915.611 E(kin)=2075.944 temperature=150.843 | | Etotal =-13991.555 grad(E)=19.828 E(BOND)=1025.711 E(ANGL)=686.653 | | E(DIHE)=2256.668 E(IMPR)=188.820 E(VDW )=1038.794 E(ELEC)=-19221.332 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=22.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.228 E(kin)=23.199 temperature=1.686 | | Etotal =76.164 grad(E)=0.311 E(BOND)=16.336 E(ANGL)=23.027 | | E(DIHE)=5.665 E(IMPR)=11.046 E(VDW )=25.115 E(ELEC)=60.147 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.01651 0.00113 0.01988 ang. mom. [amu A/ps] : 29839.45929 40257.59991 20804.62963 kin. ener. [Kcal/mol] : 0.18456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12326.201 E(kin)=1701.751 temperature=123.653 | | Etotal =-14027.951 grad(E)=20.035 E(BOND)=1006.662 E(ANGL)=719.698 | | E(DIHE)=2254.229 E(IMPR)=202.812 E(VDW )=1035.385 E(ELEC)=-19275.270 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=20.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12678.983 E(kin)=1741.186 temperature=126.519 | | Etotal =-14420.170 grad(E)=18.363 E(BOND)=964.295 E(ANGL)=616.671 | | E(DIHE)=2258.041 E(IMPR)=163.744 E(VDW )=1043.277 E(ELEC)=-19497.821 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=21.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12540.129 E(kin)=1763.714 temperature=128.156 | | Etotal =-14303.843 grad(E)=18.668 E(BOND)=958.174 E(ANGL)=626.950 | | E(DIHE)=2257.434 E(IMPR)=176.715 E(VDW )=1026.635 E(ELEC)=-19381.805 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=21.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.034 E(kin)=22.895 temperature=1.664 | | Etotal =93.291 grad(E)=0.380 E(BOND)=23.321 E(ANGL)=20.923 | | E(DIHE)=3.987 E(IMPR)=7.495 E(VDW )=10.457 E(ELEC)=60.776 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12759.026 E(kin)=1734.618 temperature=126.041 | | Etotal =-14493.645 grad(E)=17.830 E(BOND)=944.229 E(ANGL)=591.154 | | E(DIHE)=2251.802 E(IMPR)=173.833 E(VDW )=1094.856 E(ELEC)=-19587.646 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=27.861 | | 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)=-12730.240 E(kin)=1729.267 temperature=125.653 | | Etotal =-14459.507 grad(E)=18.199 E(BOND)=944.038 E(ANGL)=596.206 | | E(DIHE)=2254.738 E(IMPR)=168.394 E(VDW )=1087.795 E(ELEC)=-19542.253 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=22.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.265 E(kin)=13.503 temperature=0.981 | | Etotal =25.842 grad(E)=0.192 E(BOND)=19.874 E(ANGL)=11.222 | | E(DIHE)=4.264 E(IMPR)=6.124 E(VDW )=15.915 E(ELEC)=30.998 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=2.175 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12635.185 E(kin)=1746.491 temperature=126.904 | | Etotal =-14381.675 grad(E)=18.434 E(BOND)=951.106 E(ANGL)=611.578 | | E(DIHE)=2256.086 E(IMPR)=172.555 E(VDW )=1057.215 E(ELEC)=-19462.029 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=21.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.354 E(kin)=25.493 temperature=1.852 | | Etotal =103.650 grad(E)=0.382 E(BOND)=22.790 E(ANGL)=22.763 | | E(DIHE)=4.342 E(IMPR)=8.009 E(VDW )=33.413 E(ELEC)=93.612 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12736.953 E(kin)=1740.013 temperature=126.433 | | Etotal =-14476.965 grad(E)=17.745 E(BOND)=943.580 E(ANGL)=602.805 | | E(DIHE)=2251.247 E(IMPR)=167.157 E(VDW )=1151.662 E(ELEC)=-19623.569 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=21.993 | | 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)=-12762.374 E(kin)=1717.712 temperature=124.813 | | Etotal =-14480.086 grad(E)=18.107 E(BOND)=939.741 E(ANGL)=594.653 | | E(DIHE)=2255.565 E(IMPR)=171.607 E(VDW )=1124.227 E(ELEC)=-19597.964 | | E(HARM)=0.000 E(CDIH)=11.163 E(NCS )=0.000 E(NOE )=20.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.364 E(kin)=15.405 temperature=1.119 | | Etotal =24.708 grad(E)=0.185 E(BOND)=17.279 E(ANGL)=12.901 | | E(DIHE)=4.194 E(IMPR)=7.012 E(VDW )=21.472 E(ELEC)=17.819 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12677.581 E(kin)=1736.898 temperature=126.207 | | Etotal =-14414.479 grad(E)=18.325 E(BOND)=947.318 E(ANGL)=605.937 | | E(DIHE)=2255.912 E(IMPR)=172.239 E(VDW )=1079.552 E(ELEC)=-19507.341 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.692 E(kin)=26.390 temperature=1.918 | | Etotal =97.560 grad(E)=0.364 E(BOND)=21.782 E(ANGL)=21.554 | | E(DIHE)=4.300 E(IMPR)=7.704 E(VDW )=43.542 E(ELEC)=100.271 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12751.468 E(kin)=1712.170 temperature=124.410 | | Etotal =-14463.637 grad(E)=18.174 E(BOND)=955.884 E(ANGL)=598.500 | | E(DIHE)=2252.106 E(IMPR)=190.473 E(VDW )=1086.830 E(ELEC)=-19586.132 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=23.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12747.475 E(kin)=1721.911 temperature=125.118 | | Etotal =-14469.386 grad(E)=18.156 E(BOND)=940.409 E(ANGL)=602.558 | | E(DIHE)=2256.151 E(IMPR)=178.774 E(VDW )=1097.532 E(ELEC)=-19579.786 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=23.150 | | 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)=5.129 E(kin)=12.199 temperature=0.886 | | Etotal =12.416 grad(E)=0.184 E(BOND)=20.140 E(ANGL)=11.077 | | E(DIHE)=4.679 E(IMPR)=5.306 E(VDW )=24.332 E(ELEC)=27.965 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=1.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12695.055 E(kin)=1733.151 temperature=125.935 | | Etotal =-14428.206 grad(E)=18.283 E(BOND)=945.591 E(ANGL)=605.092 | | E(DIHE)=2255.972 E(IMPR)=173.873 E(VDW )=1084.047 E(ELEC)=-19525.452 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=21.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.354 E(kin)=24.528 temperature=1.782 | | Etotal =87.990 grad(E)=0.336 E(BOND)=21.592 E(ANGL)=19.525 | | E(DIHE)=4.399 E(IMPR)=7.718 E(VDW )=40.380 E(ELEC)=93.383 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00474 0.00839 -0.00753 ang. mom. [amu A/ps] : 1724.90714 -26006.94771 59890.01146 kin. ener. [Kcal/mol] : 0.04125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13045.838 E(kin)=1395.062 temperature=101.368 | | Etotal =-14440.899 grad(E)=18.299 E(BOND)=955.884 E(ANGL)=621.239 | | E(DIHE)=2252.106 E(IMPR)=190.473 E(VDW )=1086.830 E(ELEC)=-19586.132 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=23.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13416.061 E(kin)=1393.452 temperature=101.251 | | Etotal =-14809.512 grad(E)=16.510 E(BOND)=890.077 E(ANGL)=540.118 | | E(DIHE)=2248.595 E(IMPR)=159.223 E(VDW )=1126.694 E(ELEC)=-19801.976 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=21.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13268.842 E(kin)=1420.854 temperature=103.243 | | Etotal =-14689.696 grad(E)=17.059 E(BOND)=882.911 E(ANGL)=552.810 | | E(DIHE)=2255.780 E(IMPR)=170.771 E(VDW )=1095.660 E(ELEC)=-19679.454 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=21.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.200 E(kin)=19.468 temperature=1.415 | | Etotal =96.532 grad(E)=0.344 E(BOND)=21.179 E(ANGL)=25.118 | | E(DIHE)=2.949 E(IMPR)=6.751 E(VDW )=13.623 E(ELEC)=68.700 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=1.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13501.171 E(kin)=1376.975 temperature=100.054 | | Etotal =-14878.146 grad(E)=16.489 E(BOND)=874.423 E(ANGL)=528.217 | | E(DIHE)=2250.967 E(IMPR)=159.151 E(VDW )=1143.698 E(ELEC)=-19863.845 | | E(HARM)=0.000 E(CDIH)=10.942 E(NCS )=0.000 E(NOE )=18.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13463.925 E(kin)=1386.387 temperature=100.738 | | Etotal =-14850.313 grad(E)=16.496 E(BOND)=864.709 E(ANGL)=526.371 | | E(DIHE)=2249.720 E(IMPR)=151.703 E(VDW )=1140.529 E(ELEC)=-19812.900 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=19.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.355 E(kin)=8.954 temperature=0.651 | | Etotal =22.442 grad(E)=0.114 E(BOND)=14.418 E(ANGL)=9.901 | | E(DIHE)=2.288 E(IMPR)=6.117 E(VDW )=7.431 E(ELEC)=17.598 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13366.384 E(kin)=1403.621 temperature=101.990 | | Etotal =-14770.004 grad(E)=16.777 E(BOND)=873.810 E(ANGL)=539.590 | | E(DIHE)=2252.750 E(IMPR)=161.237 E(VDW )=1118.094 E(ELEC)=-19746.177 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=20.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.813 E(kin)=22.947 temperature=1.667 | | Etotal =106.586 grad(E)=0.381 E(BOND)=20.274 E(ANGL)=23.221 | | E(DIHE)=4.018 E(IMPR)=11.507 E(VDW )=24.975 E(ELEC)=83.466 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13517.406 E(kin)=1373.061 temperature=99.770 | | Etotal =-14890.467 grad(E)=16.462 E(BOND)=859.068 E(ANGL)=535.080 | | E(DIHE)=2255.345 E(IMPR)=153.223 E(VDW )=1152.179 E(ELEC)=-19873.405 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=18.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13520.298 E(kin)=1378.203 temperature=100.143 | | Etotal =-14898.502 grad(E)=16.314 E(BOND)=857.688 E(ANGL)=516.755 | | E(DIHE)=2250.986 E(IMPR)=153.883 E(VDW )=1157.749 E(ELEC)=-19865.594 | | E(HARM)=0.000 E(CDIH)=9.548 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.277 E(kin)=11.515 temperature=0.837 | | Etotal =10.555 grad(E)=0.153 E(BOND)=15.432 E(ANGL)=10.855 | | E(DIHE)=2.479 E(IMPR)=5.804 E(VDW )=16.365 E(ELEC)=22.813 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13417.689 E(kin)=1395.148 temperature=101.375 | | Etotal =-14812.837 grad(E)=16.623 E(BOND)=868.436 E(ANGL)=531.978 | | E(DIHE)=2252.162 E(IMPR)=158.785 E(VDW )=1131.313 E(ELEC)=-19785.983 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=20.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.485 E(kin)=23.212 temperature=1.687 | | Etotal =106.207 grad(E)=0.390 E(BOND)=20.277 E(ANGL)=22.686 | | E(DIHE)=3.675 E(IMPR)=10.560 E(VDW )=29.233 E(ELEC)=89.369 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=2.113 | | 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 620378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13493.044 E(kin)=1363.922 temperature=99.106 | | Etotal =-14856.966 grad(E)=16.678 E(BOND)=874.264 E(ANGL)=534.974 | | E(DIHE)=2248.708 E(IMPR)=157.846 E(VDW )=1151.536 E(ELEC)=-19850.826 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=17.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13503.169 E(kin)=1373.438 temperature=99.797 | | Etotal =-14876.607 grad(E)=16.353 E(BOND)=853.064 E(ANGL)=524.707 | | E(DIHE)=2252.850 E(IMPR)=155.145 E(VDW )=1151.951 E(ELEC)=-19844.552 | | E(HARM)=0.000 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=19.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.577 E(kin)=10.804 temperature=0.785 | | Etotal =11.963 grad(E)=0.206 E(BOND)=17.065 E(ANGL)=8.398 | | E(DIHE)=2.694 E(IMPR)=3.908 E(VDW )=11.427 E(ELEC)=19.305 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=1.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13439.059 E(kin)=1389.721 temperature=100.980 | | Etotal =-14828.779 grad(E)=16.556 E(BOND)=864.593 E(ANGL)=530.161 | | E(DIHE)=2252.334 E(IMPR)=157.875 E(VDW )=1136.472 E(ELEC)=-19800.625 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=20.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.671 E(kin)=22.840 temperature=1.660 | | Etotal =96.220 grad(E)=0.372 E(BOND)=20.627 E(ANGL)=20.335 | | E(DIHE)=3.469 E(IMPR)=9.484 E(VDW )=27.448 E(ELEC)=82.015 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00088 0.00373 -0.00696 ang. mom. [amu A/ps] : -3347.94125 -41295.05464 33407.53667 kin. ener. [Kcal/mol] : 0.01739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13824.736 E(kin)=1032.230 temperature=75.004 | | Etotal =-14856.966 grad(E)=16.678 E(BOND)=874.264 E(ANGL)=534.974 | | E(DIHE)=2248.708 E(IMPR)=157.846 E(VDW )=1151.536 E(ELEC)=-19850.826 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=17.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14198.807 E(kin)=1050.562 temperature=76.336 | | Etotal =-15249.369 grad(E)=14.432 E(BOND)=789.895 E(ANGL)=449.559 | | E(DIHE)=2254.033 E(IMPR)=127.967 E(VDW )=1176.303 E(ELEC)=-20074.608 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=19.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14051.090 E(kin)=1077.601 temperature=78.301 | | Etotal =-15128.691 grad(E)=14.921 E(BOND)=793.002 E(ANGL)=468.425 | | E(DIHE)=2251.331 E(IMPR)=138.943 E(VDW )=1132.291 E(ELEC)=-19941.806 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=19.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.517 E(kin)=22.206 temperature=1.614 | | Etotal =100.357 grad(E)=0.445 E(BOND)=20.199 E(ANGL)=18.378 | | E(DIHE)=3.911 E(IMPR)=6.513 E(VDW )=22.579 E(ELEC)=75.003 | | E(HARM)=0.000 E(CDIH)=1.550 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 | ------------------------------------------------------------------------------- NBONDS: found 622347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14277.683 E(kin)=1038.789 temperature=75.481 | | Etotal =-15316.472 grad(E)=14.106 E(BOND)=794.473 E(ANGL)=442.186 | | E(DIHE)=2247.646 E(IMPR)=131.631 E(VDW )=1226.576 E(ELEC)=-20184.409 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=15.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14244.924 E(kin)=1041.348 temperature=75.667 | | Etotal =-15286.272 grad(E)=14.291 E(BOND)=780.052 E(ANGL)=442.741 | | E(DIHE)=2246.539 E(IMPR)=132.304 E(VDW )=1213.410 E(ELEC)=-20128.055 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=18.003 | | 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)=22.291 E(kin)=9.941 temperature=0.722 | | Etotal =21.996 grad(E)=0.183 E(BOND)=14.274 E(ANGL)=6.989 | | E(DIHE)=2.683 E(IMPR)=4.352 E(VDW )=10.356 E(ELEC)=26.615 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.471 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14148.007 E(kin)=1059.474 temperature=76.984 | | Etotal =-15207.481 grad(E)=14.606 E(BOND)=786.527 E(ANGL)=455.583 | | E(DIHE)=2248.935 E(IMPR)=135.624 E(VDW )=1172.851 E(ELEC)=-20034.930 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=18.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.724 E(kin)=24.991 temperature=1.816 | | Etotal =107.171 grad(E)=0.464 E(BOND)=18.650 E(ANGL)=18.927 | | E(DIHE)=4.122 E(IMPR)=6.457 E(VDW )=44.200 E(ELEC)=108.807 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=1.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14267.479 E(kin)=1031.653 temperature=74.962 | | Etotal =-15299.132 grad(E)=14.176 E(BOND)=789.571 E(ANGL)=451.103 | | E(DIHE)=2243.707 E(IMPR)=129.967 E(VDW )=1207.935 E(ELEC)=-20147.089 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=17.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14281.935 E(kin)=1030.697 temperature=74.893 | | Etotal =-15312.632 grad(E)=14.182 E(BOND)=773.606 E(ANGL)=439.979 | | E(DIHE)=2243.906 E(IMPR)=127.639 E(VDW )=1232.005 E(ELEC)=-20157.960 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=18.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.708 E(kin)=7.483 temperature=0.544 | | Etotal =10.343 grad(E)=0.101 E(BOND)=14.711 E(ANGL)=6.834 | | E(DIHE)=3.122 E(IMPR)=3.409 E(VDW )=7.949 E(ELEC)=19.573 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=1.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14192.650 E(kin)=1049.882 temperature=76.287 | | Etotal =-15242.532 grad(E)=14.465 E(BOND)=782.220 E(ANGL)=450.381 | | E(DIHE)=2247.259 E(IMPR)=132.962 E(VDW )=1192.569 E(ELEC)=-20075.940 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=18.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.953 E(kin)=24.881 temperature=1.808 | | Etotal =100.746 grad(E)=0.432 E(BOND)=18.469 E(ANGL)=17.564 | | E(DIHE)=4.494 E(IMPR)=6.770 E(VDW )=45.837 E(ELEC)=106.696 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14257.996 E(kin)=1019.332 temperature=74.067 | | Etotal =-15277.328 grad(E)=14.536 E(BOND)=823.792 E(ANGL)=480.604 | | E(DIHE)=2241.537 E(IMPR)=133.474 E(VDW )=1229.227 E(ELEC)=-20216.309 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14267.808 E(kin)=1031.154 temperature=74.926 | | Etotal =-15298.962 grad(E)=14.232 E(BOND)=776.978 E(ANGL)=456.807 | | E(DIHE)=2243.452 E(IMPR)=133.372 E(VDW )=1205.127 E(ELEC)=-20143.329 | | E(HARM)=0.000 E(CDIH)=9.266 E(NCS )=0.000 E(NOE )=19.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.444 E(kin)=7.919 temperature=0.575 | | Etotal =10.264 grad(E)=0.108 E(BOND)=18.850 E(ANGL)=11.059 | | E(DIHE)=2.157 E(IMPR)=2.699 E(VDW )=16.130 E(ELEC)=24.585 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=0.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14211.439 E(kin)=1045.200 temperature=75.947 | | Etotal =-15256.639 grad(E)=14.407 E(BOND)=780.910 E(ANGL)=451.988 | | E(DIHE)=2246.307 E(IMPR)=133.065 E(VDW )=1195.709 E(ELEC)=-20092.788 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=18.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.562 E(kin)=23.361 temperature=1.697 | | Etotal =90.751 grad(E)=0.391 E(BOND)=18.703 E(ANGL)=16.422 | | E(DIHE)=4.362 E(IMPR)=6.019 E(VDW )=40.871 E(ELEC)=97.676 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=1.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.01411 -0.00742 0.00191 ang. mom. [amu A/ps] : 50186.72979 -65392.25206 -2349.71650 kin. ener. [Kcal/mol] : 0.07114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14601.378 E(kin)=675.950 temperature=49.116 | | Etotal =-15277.328 grad(E)=14.536 E(BOND)=823.792 E(ANGL)=480.604 | | E(DIHE)=2241.537 E(IMPR)=133.474 E(VDW )=1229.227 E(ELEC)=-20216.309 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=20.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14969.613 E(kin)=695.789 temperature=50.558 | | Etotal =-15665.403 grad(E)=11.833 E(BOND)=718.855 E(ANGL)=382.641 | | E(DIHE)=2239.795 E(IMPR)=111.403 E(VDW )=1246.904 E(ELEC)=-20390.737 | | E(HARM)=0.000 E(CDIH)=7.778 E(NCS )=0.000 E(NOE )=17.958 | | 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)=-14836.054 E(kin)=733.009 temperature=53.262 | | Etotal =-15569.063 grad(E)=12.257 E(BOND)=709.434 E(ANGL)=397.308 | | E(DIHE)=2243.366 E(IMPR)=121.221 E(VDW )=1214.999 E(ELEC)=-20283.021 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=19.090 | | 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)=113.594 E(kin)=27.810 temperature=2.021 | | Etotal =94.016 grad(E)=0.619 E(BOND)=22.532 E(ANGL)=21.852 | | E(DIHE)=3.611 E(IMPR)=7.322 E(VDW )=17.751 E(ELEC)=58.172 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=1.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15021.491 E(kin)=691.317 temperature=50.233 | | Etotal =-15712.808 grad(E)=11.304 E(BOND)=704.603 E(ANGL)=363.155 | | E(DIHE)=2241.209 E(IMPR)=116.841 E(VDW )=1299.418 E(ELEC)=-20462.413 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=15.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14998.815 E(kin)=693.931 temperature=50.423 | | Etotal =-15692.746 grad(E)=11.620 E(BOND)=695.997 E(ANGL)=372.034 | | E(DIHE)=2236.347 E(IMPR)=114.486 E(VDW )=1275.746 E(ELEC)=-20413.751 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=17.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.593 E(kin)=9.409 temperature=0.684 | | Etotal =16.188 grad(E)=0.234 E(BOND)=18.509 E(ANGL)=7.981 | | E(DIHE)=2.283 E(IMPR)=3.995 E(VDW )=12.103 E(ELEC)=28.371 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14917.434 E(kin)=713.470 temperature=51.842 | | Etotal =-15630.904 grad(E)=11.939 E(BOND)=702.716 E(ANGL)=384.671 | | E(DIHE)=2239.856 E(IMPR)=117.854 E(VDW )=1245.372 E(ELEC)=-20348.386 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=18.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.809 E(kin)=28.508 temperature=2.071 | | Etotal =91.514 grad(E)=0.566 E(BOND)=21.686 E(ANGL)=20.743 | | E(DIHE)=4.631 E(IMPR)=6.792 E(VDW )=33.961 E(ELEC)=79.794 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=1.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15014.621 E(kin)=687.742 temperature=49.973 | | Etotal =-15702.363 grad(E)=11.620 E(BOND)=697.255 E(ANGL)=368.592 | | E(DIHE)=2245.182 E(IMPR)=111.844 E(VDW )=1261.127 E(ELEC)=-20414.818 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=19.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15026.700 E(kin)=687.507 temperature=49.956 | | Etotal =-15714.207 grad(E)=11.497 E(BOND)=692.966 E(ANGL)=368.907 | | E(DIHE)=2243.193 E(IMPR)=112.952 E(VDW )=1282.225 E(ELEC)=-20441.069 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=18.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.353 E(kin)=6.909 temperature=0.502 | | Etotal =9.034 grad(E)=0.150 E(BOND)=14.944 E(ANGL)=6.998 | | E(DIHE)=0.962 E(IMPR)=2.961 E(VDW )=9.146 E(ELEC)=20.224 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=2.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14953.856 E(kin)=704.816 temperature=51.214 | | Etotal =-15658.672 grad(E)=11.792 E(BOND)=699.466 E(ANGL)=379.417 | | E(DIHE)=2240.968 E(IMPR)=116.220 E(VDW )=1257.657 E(ELEC)=-20379.280 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=18.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.005 E(kin)=26.599 temperature=1.933 | | Etotal =84.573 grad(E)=0.514 E(BOND)=20.226 E(ANGL)=18.932 | | E(DIHE)=4.132 E(IMPR)=6.246 E(VDW )=33.145 E(ELEC)=79.309 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=1.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14983.336 E(kin)=674.561 temperature=49.015 | | Etotal =-15657.897 grad(E)=11.821 E(BOND)=712.950 E(ANGL)=385.298 | | E(DIHE)=2240.966 E(IMPR)=120.563 E(VDW )=1279.740 E(ELEC)=-20421.311 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=16.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14999.735 E(kin)=684.051 temperature=49.705 | | Etotal =-15683.786 grad(E)=11.580 E(BOND)=694.839 E(ANGL)=373.739 | | E(DIHE)=2243.983 E(IMPR)=112.714 E(VDW )=1265.160 E(ELEC)=-20401.425 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=18.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.640 E(kin)=4.896 temperature=0.356 | | Etotal =11.001 grad(E)=0.100 E(BOND)=15.794 E(ANGL)=7.649 | | E(DIHE)=1.868 E(IMPR)=3.515 E(VDW )=7.936 E(ELEC)=16.249 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=0.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14965.326 E(kin)=699.624 temperature=50.836 | | Etotal =-15664.950 grad(E)=11.739 E(BOND)=698.309 E(ANGL)=377.997 | | E(DIHE)=2241.722 E(IMPR)=115.343 E(VDW )=1259.532 E(ELEC)=-20384.816 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=18.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.897 E(kin)=24.849 temperature=1.806 | | Etotal =74.249 grad(E)=0.457 E(BOND)=19.318 E(ANGL)=17.014 | | E(DIHE)=3.922 E(IMPR)=5.887 E(VDW )=29.159 E(ELEC)=69.824 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=1.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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 4617 SELRPN: 849 atoms have been selected out of 4617 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 4617 SELRPN: 849 atoms have been selected out of 4617 SELRPN: 849 atoms have been selected out of 4617 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 SELRPN: 4617 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 SELRPN: 5 atoms have been selected out of 4617 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 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 SELRPN: 7 atoms have been selected out of 4617 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 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 SELRPN: 6 atoms have been selected out of 4617 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 95 atoms have been selected out of 4617 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 SELRPN: 102 atoms have been selected out of 4617 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4617 atoms have been selected out of 4617 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= 13851 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : -0.00560 0.00141 0.00365 ang. mom. [amu A/ps] : -436.36388 -2351.78569 10070.85772 kin. ener. [Kcal/mol] : 0.01288 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15312.696 E(kin)=345.201 temperature=25.083 | | Etotal =-15657.897 grad(E)=11.821 E(BOND)=712.950 E(ANGL)=385.298 | | E(DIHE)=2240.966 E(IMPR)=120.563 E(VDW )=1279.740 E(ELEC)=-20421.311 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=16.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15701.891 E(kin)=357.534 temperature=25.979 | | Etotal =-16059.425 grad(E)=8.094 E(BOND)=620.540 E(ANGL)=296.035 | | E(DIHE)=2240.147 E(IMPR)=94.017 E(VDW )=1286.464 E(ELEC)=-20623.806 | | E(HARM)=0.000 E(CDIH)=8.340 E(NCS )=0.000 E(NOE )=18.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15562.997 E(kin)=391.313 temperature=28.434 | | Etotal =-15954.311 grad(E)=8.852 E(BOND)=623.392 E(ANGL)=314.338 | | E(DIHE)=2242.776 E(IMPR)=96.364 E(VDW )=1258.149 E(ELEC)=-20514.045 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=17.586 | | 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)=117.979 E(kin)=26.965 temperature=1.959 | | Etotal =95.559 grad(E)=0.751 E(BOND)=17.095 E(ANGL)=17.437 | | E(DIHE)=1.812 E(IMPR)=5.653 E(VDW )=13.009 E(ELEC)=65.970 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=0.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15752.715 E(kin)=345.302 temperature=25.090 | | Etotal =-16098.017 grad(E)=7.779 E(BOND)=619.288 E(ANGL)=289.435 | | E(DIHE)=2233.589 E(IMPR)=92.976 E(VDW )=1331.156 E(ELEC)=-20689.922 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=16.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15730.220 E(kin)=349.893 temperature=25.424 | | Etotal =-16080.113 grad(E)=7.959 E(BOND)=607.943 E(ANGL)=293.495 | | E(DIHE)=2238.004 E(IMPR)=92.037 E(VDW )=1319.229 E(ELEC)=-20656.473 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=18.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.461 E(kin)=6.630 temperature=0.482 | | Etotal =15.121 grad(E)=0.267 E(BOND)=11.102 E(ANGL)=5.543 | | E(DIHE)=1.976 E(IMPR)=1.442 E(VDW )=13.932 E(ELEC)=24.983 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15646.608 E(kin)=370.603 temperature=26.929 | | Etotal =-16017.212 grad(E)=8.406 E(BOND)=615.668 E(ANGL)=303.917 | | E(DIHE)=2240.390 E(IMPR)=94.200 E(VDW )=1288.689 E(ELEC)=-20585.259 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=17.907 | | 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)=118.554 E(kin)=28.538 temperature=2.074 | | Etotal =92.934 grad(E)=0.719 E(BOND)=16.353 E(ANGL)=16.613 | | E(DIHE)=3.047 E(IMPR)=4.658 E(VDW )=33.382 E(ELEC)=86.945 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=1.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15746.939 E(kin)=345.120 temperature=25.077 | | Etotal =-16092.059 grad(E)=7.736 E(BOND)=616.975 E(ANGL)=294.342 | | E(DIHE)=2231.210 E(IMPR)=87.782 E(VDW )=1316.668 E(ELEC)=-20662.392 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=16.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15752.233 E(kin)=343.312 temperature=24.946 | | Etotal =-16095.545 grad(E)=7.840 E(BOND)=606.199 E(ANGL)=290.051 | | E(DIHE)=2231.907 E(IMPR)=92.538 E(VDW )=1320.979 E(ELEC)=-20662.742 | | E(HARM)=0.000 E(CDIH)=7.930 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 50 steps ----------------------- | E(kin)+E(total)=2.455 E(kin)=4.563 temperature=0.332 | | Etotal =5.440 grad(E)=0.145 E(BOND)=8.734 E(ANGL)=3.738 | | E(DIHE)=1.067 E(IMPR)=2.305 E(VDW )=2.982 E(ELEC)=10.048 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=0.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15681.817 E(kin)=361.506 temperature=26.268 | | Etotal =-16043.323 grad(E)=8.217 E(BOND)=612.512 E(ANGL)=299.295 | | E(DIHE)=2237.562 E(IMPR)=93.646 E(VDW )=1299.452 E(ELEC)=-20611.087 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=17.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.863 E(kin)=26.747 temperature=1.944 | | Etotal =84.447 grad(E)=0.650 E(BOND)=14.954 E(ANGL)=15.211 | | E(DIHE)=4.750 E(IMPR)=4.105 E(VDW )=31.266 E(ELEC)=80.047 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15716.648 E(kin)=330.463 temperature=24.012 | | Etotal =-16047.111 grad(E)=8.338 E(BOND)=629.585 E(ANGL)=309.592 | | E(DIHE)=2228.955 E(IMPR)=93.792 E(VDW )=1325.619 E(ELEC)=-20660.303 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=17.154 | | 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)=-15735.146 E(kin)=340.269 temperature=24.725 | | Etotal =-16075.415 grad(E)=7.941 E(BOND)=607.958 E(ANGL)=298.497 | | E(DIHE)=2231.288 E(IMPR)=93.697 E(VDW )=1314.284 E(ELEC)=-20645.958 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=17.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.791 E(kin)=4.007 temperature=0.291 | | Etotal =10.303 grad(E)=0.145 E(BOND)=12.161 E(ANGL)=5.375 | | E(DIHE)=1.485 E(IMPR)=2.536 E(VDW )=5.963 E(ELEC)=11.021 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=0.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15695.149 E(kin)=356.197 temperature=25.882 | | Etotal =-16051.346 grad(E)=8.148 E(BOND)=611.373 E(ANGL)=299.096 | | E(DIHE)=2235.994 E(IMPR)=93.659 E(VDW )=1303.160 E(ELEC)=-20619.805 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=17.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.143 E(kin)=25.003 temperature=1.817 | | Etotal =74.620 grad(E)=0.580 E(BOND)=14.442 E(ANGL)=13.449 | | E(DIHE)=4.985 E(IMPR)=3.775 E(VDW )=27.987 E(ELEC)=71.161 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.023 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.95840 14.13182 7.69571 velocity [A/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= 13851 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16047.111 grad(E)=8.338 E(BOND)=629.585 E(ANGL)=309.592 | | E(DIHE)=2228.955 E(IMPR)=93.792 E(VDW )=1325.619 E(ELEC)=-20660.303 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=17.154 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16055.289 grad(E)=8.020 E(BOND)=625.657 E(ANGL)=306.348 | | E(DIHE)=2228.900 E(IMPR)=92.997 E(VDW )=1325.596 E(ELEC)=-20660.386 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=17.146 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16114.514 grad(E)=5.493 E(BOND)=595.760 E(ANGL)=283.404 | | E(DIHE)=2228.446 E(IMPR)=88.284 E(VDW )=1325.481 E(ELEC)=-20661.137 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=17.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16155.918 grad(E)=5.034 E(BOND)=566.790 E(ANGL)=270.445 | | E(DIHE)=2227.831 E(IMPR)=90.843 E(VDW )=1325.720 E(ELEC)=-20662.481 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=16.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16164.855 grad(E)=8.168 E(BOND)=545.103 E(ANGL)=266.494 | | E(DIHE)=2227.644 E(IMPR)=106.942 E(VDW )=1324.844 E(ELEC)=-20660.415 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=16.828 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16178.265 grad(E)=4.048 E(BOND)=552.172 E(ANGL)=267.309 | | E(DIHE)=2227.695 E(IMPR)=86.017 E(VDW )=1325.172 E(ELEC)=-20661.316 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=16.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16200.748 grad(E)=2.563 E(BOND)=538.937 E(ANGL)=260.952 | | E(DIHE)=2227.827 E(IMPR)=82.338 E(VDW )=1323.996 E(ELEC)=-20659.289 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=16.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16210.813 grad(E)=2.765 E(BOND)=531.207 E(ANGL)=256.830 | | E(DIHE)=2228.074 E(IMPR)=82.737 E(VDW )=1322.717 E(ELEC)=-20656.757 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=16.741 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16217.244 grad(E)=4.798 E(BOND)=525.265 E(ANGL)=252.544 | | E(DIHE)=2228.692 E(IMPR)=88.176 E(VDW )=1320.000 E(ELEC)=-20656.344 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=16.697 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16220.447 grad(E)=2.872 E(BOND)=526.668 E(ANGL)=253.608 | | E(DIHE)=2228.451 E(IMPR)=81.973 E(VDW )=1320.961 E(ELEC)=-20656.493 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=16.711 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16232.445 grad(E)=2.177 E(BOND)=523.040 E(ANGL)=250.302 | | E(DIHE)=2228.848 E(IMPR)=80.191 E(VDW )=1318.512 E(ELEC)=-20657.805 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16233.215 grad(E)=2.729 E(BOND)=522.670 E(ANGL)=249.710 | | E(DIHE)=2228.992 E(IMPR)=81.369 E(VDW )=1317.753 E(ELEC)=-20658.234 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=16.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16246.805 grad(E)=2.279 E(BOND)=521.277 E(ANGL)=246.686 | | E(DIHE)=2229.126 E(IMPR)=79.480 E(VDW )=1314.540 E(ELEC)=-20662.225 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=16.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16247.251 grad(E)=2.709 E(BOND)=521.573 E(ANGL)=246.435 | | E(DIHE)=2229.168 E(IMPR)=80.490 E(VDW )=1313.894 E(ELEC)=-20663.089 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=16.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16256.267 grad(E)=3.328 E(BOND)=523.525 E(ANGL)=244.246 | | E(DIHE)=2229.595 E(IMPR)=82.482 E(VDW )=1310.175 E(ELEC)=-20670.241 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=16.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16257.511 grad(E)=2.368 E(BOND)=522.292 E(ANGL)=244.353 | | E(DIHE)=2229.471 E(IMPR)=79.699 E(VDW )=1311.066 E(ELEC)=-20668.400 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=16.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16268.953 grad(E)=1.730 E(BOND)=522.693 E(ANGL)=241.559 | | E(DIHE)=2229.975 E(IMPR)=77.753 E(VDW )=1308.799 E(ELEC)=-20673.600 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=16.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16272.023 grad(E)=2.490 E(BOND)=524.992 E(ANGL)=240.442 | | E(DIHE)=2230.444 E(IMPR)=79.177 E(VDW )=1307.104 E(ELEC)=-20678.012 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=16.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16285.766 grad(E)=2.774 E(BOND)=527.086 E(ANGL)=237.405 | | E(DIHE)=2230.143 E(IMPR)=81.406 E(VDW )=1304.319 E(ELEC)=-20689.933 | | E(HARM)=0.000 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=16.547 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16285.805 grad(E)=2.631 E(BOND)=526.794 E(ANGL)=237.414 | | E(DIHE)=2230.154 E(IMPR)=80.930 E(VDW )=1304.431 E(ELEC)=-20689.332 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=16.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16291.210 grad(E)=4.274 E(BOND)=530.318 E(ANGL)=236.065 | | E(DIHE)=2230.244 E(IMPR)=86.766 E(VDW )=1303.019 E(ELEC)=-20701.253 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=16.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16294.376 grad(E)=2.465 E(BOND)=527.951 E(ANGL)=236.100 | | E(DIHE)=2230.189 E(IMPR)=81.049 E(VDW )=1303.414 E(ELEC)=-20696.753 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=16.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16303.364 grad(E)=1.420 E(BOND)=528.939 E(ANGL)=234.826 | | E(DIHE)=2230.190 E(IMPR)=79.073 E(VDW )=1302.912 E(ELEC)=-20702.795 | | E(HARM)=0.000 E(CDIH)=7.006 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16303.717 grad(E)=1.659 E(BOND)=529.742 E(ANGL)=234.803 | | E(DIHE)=2230.198 E(IMPR)=79.478 E(VDW )=1302.850 E(ELEC)=-20704.250 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=16.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16309.572 grad(E)=1.248 E(BOND)=528.735 E(ANGL)=233.702 | | E(DIHE)=2230.249 E(IMPR)=78.354 E(VDW )=1302.402 E(ELEC)=-20706.340 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=16.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16310.587 grad(E)=1.742 E(BOND)=528.915 E(ANGL)=233.524 | | E(DIHE)=2230.293 E(IMPR)=78.855 E(VDW )=1302.196 E(ELEC)=-20707.640 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=16.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16316.079 grad(E)=2.752 E(BOND)=526.960 E(ANGL)=232.985 | | E(DIHE)=2230.026 E(IMPR)=80.199 E(VDW )=1301.510 E(ELEC)=-20710.843 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=16.166 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16316.309 grad(E)=2.274 E(BOND)=527.085 E(ANGL)=232.919 | | E(DIHE)=2230.067 E(IMPR)=79.227 E(VDW )=1301.595 E(ELEC)=-20710.310 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=16.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16322.685 grad(E)=1.671 E(BOND)=525.523 E(ANGL)=233.158 | | E(DIHE)=2229.703 E(IMPR)=78.175 E(VDW )=1301.188 E(ELEC)=-20713.430 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=16.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16322.769 grad(E)=1.863 E(BOND)=525.474 E(ANGL)=233.300 | | E(DIHE)=2229.659 E(IMPR)=78.481 E(VDW )=1301.158 E(ELEC)=-20713.830 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=16.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16328.297 grad(E)=1.349 E(BOND)=524.166 E(ANGL)=233.377 | | E(DIHE)=2229.252 E(IMPR)=77.722 E(VDW )=1300.952 E(ELEC)=-20716.673 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=16.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16328.752 grad(E)=1.723 E(BOND)=524.092 E(ANGL)=233.645 | | E(DIHE)=2229.104 E(IMPR)=78.350 E(VDW )=1300.923 E(ELEC)=-20717.755 | | E(HARM)=0.000 E(CDIH)=6.870 E(NCS )=0.000 E(NOE )=16.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16332.109 grad(E)=2.062 E(BOND)=524.047 E(ANGL)=233.424 | | E(DIHE)=2228.618 E(IMPR)=79.016 E(VDW )=1300.719 E(ELEC)=-20720.836 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=16.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16332.563 grad(E)=1.468 E(BOND)=523.754 E(ANGL)=233.330 | | E(DIHE)=2228.738 E(IMPR)=78.028 E(VDW )=1300.745 E(ELEC)=-20720.047 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=16.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16336.186 grad(E)=1.122 E(BOND)=523.322 E(ANGL)=232.347 | | E(DIHE)=2228.635 E(IMPR)=77.752 E(VDW )=1300.672 E(ELEC)=-20721.803 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=16.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16336.578 grad(E)=1.488 E(BOND)=523.404 E(ANGL)=232.088 | | E(DIHE)=2228.595 E(IMPR)=78.372 E(VDW )=1300.668 E(ELEC)=-20722.600 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=16.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16340.891 grad(E)=1.731 E(BOND)=522.811 E(ANGL)=231.199 | | E(DIHE)=2228.318 E(IMPR)=78.597 E(VDW )=1301.004 E(ELEC)=-20725.764 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=16.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16340.915 grad(E)=1.866 E(BOND)=522.829 E(ANGL)=231.175 | | E(DIHE)=2228.298 E(IMPR)=78.810 E(VDW )=1301.039 E(ELEC)=-20726.015 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=16.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16345.687 grad(E)=1.302 E(BOND)=523.103 E(ANGL)=231.001 | | E(DIHE)=2228.114 E(IMPR)=77.671 E(VDW )=1301.777 E(ELEC)=-20730.376 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=16.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16345.735 grad(E)=1.432 E(BOND)=523.236 E(ANGL)=231.058 | | E(DIHE)=2228.097 E(IMPR)=77.827 E(VDW )=1301.874 E(ELEC)=-20730.860 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=16.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16349.720 grad(E)=1.202 E(BOND)=523.590 E(ANGL)=230.884 | | E(DIHE)=2228.004 E(IMPR)=77.365 E(VDW )=1302.450 E(ELEC)=-20735.103 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=16.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16350.507 grad(E)=1.770 E(BOND)=524.407 E(ANGL)=231.113 | | E(DIHE)=2227.952 E(IMPR)=77.940 E(VDW )=1302.908 E(ELEC)=-20737.995 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=16.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16352.867 grad(E)=2.295 E(BOND)=527.037 E(ANGL)=231.181 | | E(DIHE)=2227.991 E(IMPR)=78.792 E(VDW )=1303.827 E(ELEC)=-20745.030 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=16.639 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16353.676 grad(E)=1.404 E(BOND)=525.865 E(ANGL)=230.995 | | E(DIHE)=2227.972 E(IMPR)=77.413 E(VDW )=1303.482 E(ELEC)=-20742.674 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=16.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16356.727 grad(E)=0.991 E(BOND)=526.232 E(ANGL)=230.216 | | E(DIHE)=2228.013 E(IMPR)=77.069 E(VDW )=1303.746 E(ELEC)=-20745.301 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=16.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-16357.943 grad(E)=1.390 E(BOND)=527.399 E(ANGL)=229.802 | | E(DIHE)=2228.074 E(IMPR)=77.547 E(VDW )=1304.125 E(ELEC)=-20748.301 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=16.668 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16359.522 grad(E)=2.392 E(BOND)=529.057 E(ANGL)=229.754 | | E(DIHE)=2227.909 E(IMPR)=79.002 E(VDW )=1305.035 E(ELEC)=-20753.724 | | E(HARM)=0.000 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=16.692 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16360.523 grad(E)=1.375 E(BOND)=528.124 E(ANGL)=229.596 | | E(DIHE)=2227.967 E(IMPR)=77.368 E(VDW )=1304.651 E(ELEC)=-20751.647 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=16.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16363.500 grad(E)=0.974 E(BOND)=528.623 E(ANGL)=229.484 | | E(DIHE)=2228.006 E(IMPR)=76.674 E(VDW )=1305.264 E(ELEC)=-20754.949 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16363.596 grad(E)=1.146 E(BOND)=528.880 E(ANGL)=229.563 | | E(DIHE)=2228.018 E(IMPR)=76.777 E(VDW )=1305.411 E(ELEC)=-20755.656 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=16.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16366.448 grad(E)=0.949 E(BOND)=528.677 E(ANGL)=229.357 | | E(DIHE)=2228.130 E(IMPR)=76.566 E(VDW )=1306.216 E(ELEC)=-20758.663 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=16.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.820 grad(E)=1.310 E(BOND)=528.842 E(ANGL)=229.450 | | E(DIHE)=2228.195 E(IMPR)=77.014 E(VDW )=1306.663 E(ELEC)=-20760.207 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=16.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16369.858 grad(E)=1.434 E(BOND)=527.959 E(ANGL)=229.128 | | E(DIHE)=2228.359 E(IMPR)=77.073 E(VDW )=1307.995 E(ELEC)=-20763.577 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=16.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16369.868 grad(E)=1.354 E(BOND)=527.969 E(ANGL)=229.119 | | E(DIHE)=2228.349 E(IMPR)=76.968 E(VDW )=1307.917 E(ELEC)=-20763.394 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=16.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16372.675 grad(E)=1.235 E(BOND)=526.349 E(ANGL)=228.945 | | E(DIHE)=2228.315 E(IMPR)=76.600 E(VDW )=1309.228 E(ELEC)=-20765.366 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=16.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16372.693 grad(E)=1.140 E(BOND)=526.417 E(ANGL)=228.923 | | E(DIHE)=2228.316 E(IMPR)=76.502 E(VDW )=1309.126 E(ELEC)=-20765.222 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16374.707 grad(E)=1.165 E(BOND)=524.979 E(ANGL)=228.884 | | E(DIHE)=2228.310 E(IMPR)=76.142 E(VDW )=1310.055 E(ELEC)=-20766.334 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16374.707 grad(E)=1.171 E(BOND)=524.974 E(ANGL)=228.885 | | E(DIHE)=2228.310 E(IMPR)=76.146 E(VDW )=1310.060 E(ELEC)=-20766.339 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16376.182 grad(E)=1.272 E(BOND)=524.245 E(ANGL)=229.045 | | E(DIHE)=2228.304 E(IMPR)=76.104 E(VDW )=1311.112 E(ELEC)=-20768.139 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=16.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16376.296 grad(E)=0.972 E(BOND)=524.316 E(ANGL)=228.962 | | E(DIHE)=2228.304 E(IMPR)=75.833 E(VDW )=1310.882 E(ELEC)=-20767.759 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=16.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16377.900 grad(E)=0.720 E(BOND)=524.254 E(ANGL)=228.806 | | E(DIHE)=2228.343 E(IMPR)=75.658 E(VDW )=1311.437 E(ELEC)=-20769.444 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=16.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16378.340 grad(E)=1.046 E(BOND)=524.460 E(ANGL)=228.836 | | E(DIHE)=2228.384 E(IMPR)=75.972 E(VDW )=1311.941 E(ELEC)=-20770.902 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=16.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16379.915 grad(E)=1.484 E(BOND)=525.170 E(ANGL)=228.540 | | E(DIHE)=2228.443 E(IMPR)=76.425 E(VDW )=1312.904 E(ELEC)=-20774.259 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=16.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16380.002 grad(E)=1.191 E(BOND)=524.971 E(ANGL)=228.551 | | E(DIHE)=2228.429 E(IMPR)=76.085 E(VDW )=1312.716 E(ELEC)=-20773.633 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=16.456 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16382.046 grad(E)=0.796 E(BOND)=525.588 E(ANGL)=228.220 | | E(DIHE)=2228.293 E(IMPR)=75.702 E(VDW )=1313.455 E(ELEC)=-20776.193 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=16.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16382.160 grad(E)=0.970 E(BOND)=525.892 E(ANGL)=228.205 | | E(DIHE)=2228.255 E(IMPR)=75.846 E(VDW )=1313.690 E(ELEC)=-20776.955 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=16.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16384.141 grad(E)=0.665 E(BOND)=526.177 E(ANGL)=227.748 | | E(DIHE)=2228.058 E(IMPR)=75.668 E(VDW )=1314.373 E(ELEC)=-20778.970 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=16.259 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16384.483 grad(E)=0.894 E(BOND)=526.656 E(ANGL)=227.664 | | E(DIHE)=2227.944 E(IMPR)=75.869 E(VDW )=1314.829 E(ELEC)=-20780.222 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=16.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-16386.046 grad(E)=1.318 E(BOND)=527.690 E(ANGL)=227.455 | | E(DIHE)=2227.985 E(IMPR)=75.975 E(VDW )=1316.009 E(ELEC)=-20783.718 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=16.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-16386.116 grad(E)=1.081 E(BOND)=527.438 E(ANGL)=227.436 | | E(DIHE)=2227.976 E(IMPR)=75.761 E(VDW )=1315.797 E(ELEC)=-20783.119 | | E(HARM)=0.000 E(CDIH)=6.453 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16387.685 grad(E)=0.941 E(BOND)=528.360 E(ANGL)=227.620 | | E(DIHE)=2228.050 E(IMPR)=75.285 E(VDW )=1316.899 E(ELEC)=-20786.385 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=16.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16387.687 grad(E)=0.904 E(BOND)=528.311 E(ANGL)=227.604 | | E(DIHE)=2228.047 E(IMPR)=75.267 E(VDW )=1316.856 E(ELEC)=-20786.261 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=16.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.130 grad(E)=0.741 E(BOND)=528.298 E(ANGL)=227.533 | | E(DIHE)=2227.959 E(IMPR)=74.983 E(VDW )=1317.673 E(ELEC)=-20788.138 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=16.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16389.290 grad(E)=0.999 E(BOND)=528.419 E(ANGL)=227.580 | | E(DIHE)=2227.923 E(IMPR)=75.128 E(VDW )=1318.065 E(ELEC)=-20789.003 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=16.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.369 grad(E)=1.223 E(BOND)=528.168 E(ANGL)=227.333 | | E(DIHE)=2227.785 E(IMPR)=75.217 E(VDW )=1319.401 E(ELEC)=-20790.963 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=16.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16390.498 grad(E)=0.889 E(BOND)=528.154 E(ANGL)=227.349 | | E(DIHE)=2227.817 E(IMPR)=74.936 E(VDW )=1319.063 E(ELEC)=-20790.481 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=16.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16391.829 grad(E)=0.668 E(BOND)=527.505 E(ANGL)=226.924 | | E(DIHE)=2227.794 E(IMPR)=74.746 E(VDW )=1319.950 E(ELEC)=-20791.385 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=16.030 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16392.065 grad(E)=0.936 E(BOND)=527.256 E(ANGL)=226.761 | | E(DIHE)=2227.785 E(IMPR)=74.933 E(VDW )=1320.530 E(ELEC)=-20791.956 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=16.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16393.071 grad(E)=1.291 E(BOND)=526.724 E(ANGL)=226.365 | | E(DIHE)=2227.810 E(IMPR)=75.451 E(VDW )=1321.989 E(ELEC)=-20794.002 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=16.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16393.219 grad(E)=0.918 E(BOND)=526.793 E(ANGL)=226.419 | | E(DIHE)=2227.801 E(IMPR)=75.038 E(VDW )=1321.595 E(ELEC)=-20793.463 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=16.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16394.583 grad(E)=0.631 E(BOND)=526.548 E(ANGL)=226.440 | | E(DIHE)=2227.768 E(IMPR)=75.007 E(VDW )=1322.669 E(ELEC)=-20795.656 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=16.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16394.654 grad(E)=0.768 E(BOND)=526.562 E(ANGL)=226.504 | | E(DIHE)=2227.762 E(IMPR)=75.155 E(VDW )=1322.986 E(ELEC)=-20796.285 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=16.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16395.821 grad(E)=0.766 E(BOND)=526.253 E(ANGL)=226.586 | | E(DIHE)=2227.606 E(IMPR)=75.416 E(VDW )=1324.187 E(ELEC)=-20798.544 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=16.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16395.852 grad(E)=0.902 E(BOND)=526.241 E(ANGL)=226.633 | | E(DIHE)=2227.578 E(IMPR)=75.568 E(VDW )=1324.423 E(ELEC)=-20798.977 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=16.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16396.861 grad(E)=0.927 E(BOND)=526.037 E(ANGL)=226.803 | | E(DIHE)=2227.512 E(IMPR)=75.576 E(VDW )=1325.899 E(ELEC)=-20801.383 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=16.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16396.887 grad(E)=0.791 E(BOND)=526.032 E(ANGL)=226.760 | | E(DIHE)=2227.520 E(IMPR)=75.471 E(VDW )=1325.693 E(ELEC)=-20801.054 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=16.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16398.053 grad(E)=0.545 E(BOND)=525.826 E(ANGL)=226.488 | | E(DIHE)=2227.569 E(IMPR)=75.254 E(VDW )=1326.713 E(ELEC)=-20802.592 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=16.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-16398.367 grad(E)=0.754 E(BOND)=525.857 E(ANGL)=226.401 | | E(DIHE)=2227.620 E(IMPR)=75.339 E(VDW )=1327.605 E(ELEC)=-20803.901 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=16.205 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16399.436 grad(E)=1.139 E(BOND)=526.581 E(ANGL)=225.684 | | E(DIHE)=2227.496 E(IMPR)=75.736 E(VDW )=1329.532 E(ELEC)=-20807.373 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=16.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16399.482 grad(E)=0.938 E(BOND)=526.409 E(ANGL)=225.772 | | E(DIHE)=2227.515 E(IMPR)=75.535 E(VDW )=1329.201 E(ELEC)=-20806.788 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=16.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16400.352 grad(E)=0.896 E(BOND)=527.385 E(ANGL)=225.534 | | E(DIHE)=2227.389 E(IMPR)=75.514 E(VDW )=1330.859 E(ELEC)=-20810.072 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=16.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.396 grad(E)=0.715 E(BOND)=527.173 E(ANGL)=225.552 | | E(DIHE)=2227.410 E(IMPR)=75.388 E(VDW )=1330.556 E(ELEC)=-20809.480 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=16.364 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16401.203 grad(E)=0.512 E(BOND)=527.427 E(ANGL)=225.624 | | E(DIHE)=2227.349 E(IMPR)=75.171 E(VDW )=1331.344 E(ELEC)=-20811.126 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=16.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-16401.501 grad(E)=0.732 E(BOND)=527.870 E(ANGL)=225.803 | | E(DIHE)=2227.289 E(IMPR)=75.213 E(VDW )=1332.213 E(ELEC)=-20812.904 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=16.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16402.266 grad(E)=1.021 E(BOND)=528.242 E(ANGL)=225.738 | | E(DIHE)=2227.320 E(IMPR)=75.307 E(VDW )=1333.808 E(ELEC)=-20815.698 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=16.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16402.346 grad(E)=0.761 E(BOND)=528.106 E(ANGL)=225.722 | | E(DIHE)=2227.311 E(IMPR)=75.115 E(VDW )=1333.427 E(ELEC)=-20815.041 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=16.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16403.396 grad(E)=0.614 E(BOND)=528.001 E(ANGL)=225.236 | | E(DIHE)=2227.437 E(IMPR)=74.949 E(VDW )=1334.559 E(ELEC)=-20816.662 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=16.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16403.462 grad(E)=0.774 E(BOND)=528.032 E(ANGL)=225.126 | | E(DIHE)=2227.480 E(IMPR)=75.041 E(VDW )=1334.930 E(ELEC)=-20817.179 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=16.382 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16404.503 grad(E)=0.875 E(BOND)=527.857 E(ANGL)=224.796 | | E(DIHE)=2227.337 E(IMPR)=75.252 E(VDW )=1336.328 E(ELEC)=-20819.288 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16404.508 grad(E)=0.819 E(BOND)=527.853 E(ANGL)=224.807 | | E(DIHE)=2227.345 E(IMPR)=75.197 E(VDW )=1336.239 E(ELEC)=-20819.157 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16405.430 grad(E)=0.815 E(BOND)=527.783 E(ANGL)=225.073 | | E(DIHE)=2227.217 E(IMPR)=75.215 E(VDW )=1337.467 E(ELEC)=-20821.404 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=16.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16405.443 grad(E)=0.723 E(BOND)=527.768 E(ANGL)=225.030 | | E(DIHE)=2227.230 E(IMPR)=75.143 E(VDW )=1337.334 E(ELEC)=-20821.166 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=16.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.411 grad(E)=0.488 E(BOND)=527.679 E(ANGL)=225.308 | | E(DIHE)=2227.208 E(IMPR)=74.891 E(VDW )=1338.183 E(ELEC)=-20822.800 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=16.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16406.529 grad(E)=0.635 E(BOND)=527.738 E(ANGL)=225.510 | | E(DIHE)=2227.201 E(IMPR)=74.933 E(VDW )=1338.611 E(ELEC)=-20823.600 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=16.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16407.521 grad(E)=0.595 E(BOND)=527.520 E(ANGL)=225.077 | | E(DIHE)=2227.312 E(IMPR)=74.848 E(VDW )=1339.683 E(ELEC)=-20824.955 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=16.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16407.557 grad(E)=0.715 E(BOND)=527.528 E(ANGL)=225.016 | | E(DIHE)=2227.339 E(IMPR)=74.914 E(VDW )=1339.931 E(ELEC)=-20825.261 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=16.269 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16407.978 grad(E)=1.248 E(BOND)=527.305 E(ANGL)=224.597 | | E(DIHE)=2227.245 E(IMPR)=75.395 E(VDW )=1341.351 E(ELEC)=-20826.816 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=16.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16408.203 grad(E)=0.738 E(BOND)=527.330 E(ANGL)=224.711 | | E(DIHE)=2227.278 E(IMPR)=74.947 E(VDW )=1340.818 E(ELEC)=-20826.241 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=16.227 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16409.056 grad(E)=0.527 E(BOND)=527.164 E(ANGL)=224.487 | | E(DIHE)=2227.175 E(IMPR)=74.838 E(VDW )=1341.697 E(ELEC)=-20827.360 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=16.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16409.153 grad(E)=0.692 E(BOND)=527.166 E(ANGL)=224.435 | | E(DIHE)=2227.129 E(IMPR)=74.942 E(VDW )=1342.119 E(ELEC)=-20827.885 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=16.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16409.859 grad(E)=0.856 E(BOND)=527.488 E(ANGL)=224.317 | | E(DIHE)=2227.170 E(IMPR)=75.048 E(VDW )=1343.195 E(ELEC)=-20829.971 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=16.146 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16409.876 grad(E)=0.735 E(BOND)=527.423 E(ANGL)=224.317 | | E(DIHE)=2227.164 E(IMPR)=74.963 E(VDW )=1343.047 E(ELEC)=-20829.689 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=16.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16410.683 grad(E)=0.595 E(BOND)=527.937 E(ANGL)=224.202 | | E(DIHE)=2227.190 E(IMPR)=75.053 E(VDW )=1343.951 E(ELEC)=-20831.884 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=16.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16410.693 grad(E)=0.666 E(BOND)=528.025 E(ANGL)=224.202 | | E(DIHE)=2227.194 E(IMPR)=75.118 E(VDW )=1344.070 E(ELEC)=-20832.169 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=16.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16411.550 grad(E)=0.523 E(BOND)=528.423 E(ANGL)=223.925 | | E(DIHE)=2227.125 E(IMPR)=75.191 E(VDW )=1344.854 E(ELEC)=-20833.947 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=16.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16411.627 grad(E)=0.681 E(BOND)=528.653 E(ANGL)=223.859 | | E(DIHE)=2227.100 E(IMPR)=75.354 E(VDW )=1345.175 E(ELEC)=-20834.659 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=16.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16412.230 grad(E)=0.955 E(BOND)=528.874 E(ANGL)=223.573 | | E(DIHE)=2227.041 E(IMPR)=75.598 E(VDW )=1346.346 E(ELEC)=-20836.622 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=16.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16412.317 grad(E)=0.683 E(BOND)=528.774 E(ANGL)=223.618 | | E(DIHE)=2227.055 E(IMPR)=75.372 E(VDW )=1346.036 E(ELEC)=-20836.111 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=16.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16413.134 grad(E)=0.522 E(BOND)=528.712 E(ANGL)=223.489 | | E(DIHE)=2227.052 E(IMPR)=75.072 E(VDW )=1346.990 E(ELEC)=-20837.440 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=16.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16413.163 grad(E)=0.622 E(BOND)=528.744 E(ANGL)=223.487 | | E(DIHE)=2227.053 E(IMPR)=75.079 E(VDW )=1347.210 E(ELEC)=-20837.740 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=16.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16413.860 grad(E)=0.768 E(BOND)=528.809 E(ANGL)=223.667 | | E(DIHE)=2226.977 E(IMPR)=74.935 E(VDW )=1348.141 E(ELEC)=-20839.473 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=16.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16413.860 grad(E)=0.765 E(BOND)=528.808 E(ANGL)=223.666 | | E(DIHE)=2226.978 E(IMPR)=74.934 E(VDW )=1348.138 E(ELEC)=-20839.466 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=16.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16414.680 grad(E)=0.537 E(BOND)=528.942 E(ANGL)=223.859 | | E(DIHE)=2226.874 E(IMPR)=74.794 E(VDW )=1349.061 E(ELEC)=-20841.392 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=16.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16414.706 grad(E)=0.630 E(BOND)=529.006 E(ANGL)=223.923 | | E(DIHE)=2226.854 E(IMPR)=74.845 E(VDW )=1349.260 E(ELEC)=-20841.800 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=16.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16415.465 grad(E)=0.540 E(BOND)=528.803 E(ANGL)=223.763 | | E(DIHE)=2226.817 E(IMPR)=74.954 E(VDW )=1349.905 E(ELEC)=-20842.981 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=16.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16415.555 grad(E)=0.741 E(BOND)=528.774 E(ANGL)=223.731 | | E(DIHE)=2226.802 E(IMPR)=75.154 E(VDW )=1350.224 E(ELEC)=-20843.550 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=16.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16416.019 grad(E)=0.976 E(BOND)=528.314 E(ANGL)=223.662 | | E(DIHE)=2226.805 E(IMPR)=75.461 E(VDW )=1351.111 E(ELEC)=-20844.737 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=16.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16416.140 grad(E)=0.630 E(BOND)=528.416 E(ANGL)=223.654 | | E(DIHE)=2226.803 E(IMPR)=75.180 E(VDW )=1350.831 E(ELEC)=-20844.369 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=16.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16416.764 grad(E)=0.417 E(BOND)=527.991 E(ANGL)=223.572 | | E(DIHE)=2226.808 E(IMPR)=75.079 E(VDW )=1351.241 E(ELEC)=-20844.797 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16416.949 grad(E)=0.554 E(BOND)=527.719 E(ANGL)=223.568 | | E(DIHE)=2226.818 E(IMPR)=75.159 E(VDW )=1351.627 E(ELEC)=-20845.185 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=16.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16417.698 grad(E)=0.480 E(BOND)=527.725 E(ANGL)=223.496 | | E(DIHE)=2226.845 E(IMPR)=75.051 E(VDW )=1352.194 E(ELEC)=-20846.448 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=16.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16417.728 grad(E)=0.582 E(BOND)=527.774 E(ANGL)=223.507 | | E(DIHE)=2226.855 E(IMPR)=75.090 E(VDW )=1352.336 E(ELEC)=-20846.755 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=16.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16418.262 grad(E)=0.896 E(BOND)=528.307 E(ANGL)=223.374 | | E(DIHE)=2227.076 E(IMPR)=75.095 E(VDW )=1353.087 E(ELEC)=-20848.774 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=16.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16418.321 grad(E)=0.668 E(BOND)=528.144 E(ANGL)=223.381 | | E(DIHE)=2227.022 E(IMPR)=74.976 E(VDW )=1352.904 E(ELEC)=-20848.293 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=16.538 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16418.974 grad(E)=0.533 E(BOND)=528.517 E(ANGL)=223.261 | | E(DIHE)=2227.105 E(IMPR)=74.916 E(VDW )=1353.508 E(ELEC)=-20849.831 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=16.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16418.981 grad(E)=0.589 E(BOND)=528.576 E(ANGL)=223.257 | | E(DIHE)=2227.115 E(IMPR)=74.947 E(VDW )=1353.579 E(ELEC)=-20850.008 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=16.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16419.615 grad(E)=0.509 E(BOND)=528.605 E(ANGL)=223.175 | | E(DIHE)=2227.147 E(IMPR)=74.979 E(VDW )=1354.147 E(ELEC)=-20851.142 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=16.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16419.649 grad(E)=0.636 E(BOND)=528.649 E(ANGL)=223.176 | | E(DIHE)=2227.158 E(IMPR)=75.072 E(VDW )=1354.318 E(ELEC)=-20851.475 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=16.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16420.169 grad(E)=0.701 E(BOND)=528.756 E(ANGL)=223.081 | | E(DIHE)=2227.247 E(IMPR)=75.129 E(VDW )=1355.162 E(ELEC)=-20852.944 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=16.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16420.196 grad(E)=0.563 E(BOND)=528.714 E(ANGL)=223.082 | | E(DIHE)=2227.230 E(IMPR)=75.040 E(VDW )=1355.007 E(ELEC)=-20852.679 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=16.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16420.751 grad(E)=0.444 E(BOND)=528.862 E(ANGL)=223.035 | | E(DIHE)=2227.288 E(IMPR)=74.945 E(VDW )=1355.610 E(ELEC)=-20853.924 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=16.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16420.804 grad(E)=0.585 E(BOND)=528.972 E(ANGL)=223.047 | | E(DIHE)=2227.315 E(IMPR)=74.997 E(VDW )=1355.869 E(ELEC)=-20854.449 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=16.488 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16421.094 grad(E)=0.915 E(BOND)=529.388 E(ANGL)=223.298 | | E(DIHE)=2227.332 E(IMPR)=75.164 E(VDW )=1356.798 E(ELEC)=-20856.495 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=16.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16421.204 grad(E)=0.566 E(BOND)=529.214 E(ANGL)=223.191 | | E(DIHE)=2227.326 E(IMPR)=74.955 E(VDW )=1356.476 E(ELEC)=-20855.793 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=16.469 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16421.721 grad(E)=0.387 E(BOND)=529.377 E(ANGL)=223.356 | | E(DIHE)=2227.304 E(IMPR)=74.813 E(VDW )=1357.070 E(ELEC)=-20856.994 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=16.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.816 grad(E)=0.521 E(BOND)=529.551 E(ANGL)=223.507 | | E(DIHE)=2227.294 E(IMPR)=74.837 E(VDW )=1357.460 E(ELEC)=-20857.771 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=16.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16422.364 grad(E)=0.534 E(BOND)=529.640 E(ANGL)=223.332 | | E(DIHE)=2227.371 E(IMPR)=74.772 E(VDW )=1358.272 E(ELEC)=-20858.985 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=16.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16422.366 grad(E)=0.566 E(BOND)=529.654 E(ANGL)=223.327 | | E(DIHE)=2227.376 E(IMPR)=74.784 E(VDW )=1358.322 E(ELEC)=-20859.059 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=16.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16422.796 grad(E)=0.686 E(BOND)=529.603 E(ANGL)=223.020 | | E(DIHE)=2227.360 E(IMPR)=75.003 E(VDW )=1359.209 E(ELEC)=-20860.214 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=16.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16422.817 grad(E)=0.553 E(BOND)=529.592 E(ANGL)=223.062 | | E(DIHE)=2227.362 E(IMPR)=74.902 E(VDW )=1359.048 E(ELEC)=-20860.008 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=16.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16423.368 grad(E)=0.381 E(BOND)=529.451 E(ANGL)=222.967 | | E(DIHE)=2227.307 E(IMPR)=74.882 E(VDW )=1359.677 E(ELEC)=-20860.877 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16423.425 grad(E)=0.489 E(BOND)=529.444 E(ANGL)=222.961 | | E(DIHE)=2227.286 E(IMPR)=74.958 E(VDW )=1359.959 E(ELEC)=-20861.258 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=16.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16423.973 grad(E)=0.494 E(BOND)=529.291 E(ANGL)=223.190 | | E(DIHE)=2227.296 E(IMPR)=74.886 E(VDW )=1360.708 E(ELEC)=-20862.478 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=16.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16423.984 grad(E)=0.570 E(BOND)=529.289 E(ANGL)=223.242 | | E(DIHE)=2227.299 E(IMPR)=74.912 E(VDW )=1360.833 E(ELEC)=-20862.678 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=16.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16424.299 grad(E)=0.753 E(BOND)=529.314 E(ANGL)=223.503 | | E(DIHE)=2227.299 E(IMPR)=74.858 E(VDW )=1361.631 E(ELEC)=-20863.982 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=16.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16424.373 grad(E)=0.493 E(BOND)=529.277 E(ANGL)=223.405 | | E(DIHE)=2227.298 E(IMPR)=74.758 E(VDW )=1361.385 E(ELEC)=-20863.586 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=16.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16424.792 grad(E)=0.359 E(BOND)=529.247 E(ANGL)=223.252 | | E(DIHE)=2227.324 E(IMPR)=74.589 E(VDW )=1361.739 E(ELEC)=-20864.084 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=16.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16424.899 grad(E)=0.509 E(BOND)=529.292 E(ANGL)=223.172 | | E(DIHE)=2227.348 E(IMPR)=74.561 E(VDW )=1362.034 E(ELEC)=-20864.490 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=16.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16425.215 grad(E)=0.754 E(BOND)=529.295 E(ANGL)=222.929 | | E(DIHE)=2227.401 E(IMPR)=74.584 E(VDW )=1362.726 E(ELEC)=-20865.382 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-16425.275 grad(E)=0.519 E(BOND)=529.267 E(ANGL)=222.982 | | E(DIHE)=2227.385 E(IMPR)=74.476 E(VDW )=1362.527 E(ELEC)=-20865.129 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=16.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16425.724 grad(E)=0.395 E(BOND)=529.278 E(ANGL)=222.871 | | E(DIHE)=2227.426 E(IMPR)=74.327 E(VDW )=1363.042 E(ELEC)=-20865.853 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=16.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16425.742 grad(E)=0.473 E(BOND)=529.305 E(ANGL)=222.861 | | E(DIHE)=2227.436 E(IMPR)=74.336 E(VDW )=1363.168 E(ELEC)=-20866.027 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=16.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-16426.059 grad(E)=0.648 E(BOND)=529.493 E(ANGL)=222.951 | | E(DIHE)=2227.412 E(IMPR)=74.412 E(VDW )=1363.644 E(ELEC)=-20867.124 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=16.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16426.070 grad(E)=0.541 E(BOND)=529.453 E(ANGL)=222.931 | | E(DIHE)=2227.415 E(IMPR)=74.358 E(VDW )=1363.569 E(ELEC)=-20866.953 | | E(HARM)=0.000 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=16.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16426.462 grad(E)=0.368 E(BOND)=529.637 E(ANGL)=223.022 | | E(DIHE)=2227.383 E(IMPR)=74.362 E(VDW )=1363.914 E(ELEC)=-20867.948 | | E(HARM)=0.000 E(CDIH)=6.734 E(NCS )=0.000 E(NOE )=16.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16426.477 grad(E)=0.437 E(BOND)=529.700 E(ANGL)=223.056 | | E(DIHE)=2227.376 E(IMPR)=74.407 E(VDW )=1363.998 E(ELEC)=-20868.185 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=16.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16426.867 grad(E)=0.306 E(BOND)=529.622 E(ANGL)=222.967 | | E(DIHE)=2227.425 E(IMPR)=74.295 E(VDW )=1364.257 E(ELEC)=-20868.646 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=16.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-16426.979 grad(E)=0.426 E(BOND)=529.627 E(ANGL)=222.937 | | E(DIHE)=2227.472 E(IMPR)=74.293 E(VDW )=1364.497 E(ELEC)=-20869.059 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=16.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-16427.372 grad(E)=0.608 E(BOND)=529.254 E(ANGL)=222.859 | | E(DIHE)=2227.509 E(IMPR)=74.434 E(VDW )=1364.890 E(ELEC)=-20869.549 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=16.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-16427.385 grad(E)=0.511 E(BOND)=529.292 E(ANGL)=222.859 | | E(DIHE)=2227.503 E(IMPR)=74.374 E(VDW )=1364.829 E(ELEC)=-20869.474 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16427.651 grad(E)=0.618 E(BOND)=529.158 E(ANGL)=222.837 | | E(DIHE)=2227.534 E(IMPR)=74.605 E(VDW )=1365.092 E(ELEC)=-20870.077 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=16.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16427.687 grad(E)=0.442 E(BOND)=529.174 E(ANGL)=222.831 | | E(DIHE)=2227.526 E(IMPR)=74.476 E(VDW )=1365.023 E(ELEC)=-20869.923 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=16.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16428.019 grad(E)=0.322 E(BOND)=529.188 E(ANGL)=222.865 | | E(DIHE)=2227.550 E(IMPR)=74.458 E(VDW )=1365.173 E(ELEC)=-20870.452 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=16.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16428.102 grad(E)=0.460 E(BOND)=529.253 E(ANGL)=222.925 | | E(DIHE)=2227.571 E(IMPR)=74.533 E(VDW )=1365.298 E(ELEC)=-20870.880 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=16.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16428.341 grad(E)=0.713 E(BOND)=529.242 E(ANGL)=222.847 | | E(DIHE)=2227.673 E(IMPR)=74.584 E(VDW )=1365.683 E(ELEC)=-20871.552 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=16.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16428.394 grad(E)=0.483 E(BOND)=529.225 E(ANGL)=222.858 | | E(DIHE)=2227.642 E(IMPR)=74.481 E(VDW )=1365.567 E(ELEC)=-20871.353 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=16.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16428.761 grad(E)=0.356 E(BOND)=529.039 E(ANGL)=222.676 | | E(DIHE)=2227.672 E(IMPR)=74.444 E(VDW )=1365.876 E(ELEC)=-20871.627 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=16.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16428.787 grad(E)=0.448 E(BOND)=529.001 E(ANGL)=222.631 | | E(DIHE)=2227.684 E(IMPR)=74.484 E(VDW )=1365.986 E(ELEC)=-20871.721 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=16.458 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16429.063 grad(E)=0.564 E(BOND)=528.822 E(ANGL)=222.454 | | E(DIHE)=2227.641 E(IMPR)=74.615 E(VDW )=1366.336 E(ELEC)=-20872.036 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=16.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16429.073 grad(E)=0.470 E(BOND)=528.841 E(ANGL)=222.477 | | E(DIHE)=2227.648 E(IMPR)=74.557 E(VDW )=1366.280 E(ELEC)=-20871.987 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=16.445 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16429.427 grad(E)=0.323 E(BOND)=528.887 E(ANGL)=222.339 | | E(DIHE)=2227.670 E(IMPR)=74.444 E(VDW )=1366.559 E(ELEC)=-20872.407 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=16.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16429.448 grad(E)=0.396 E(BOND)=528.927 E(ANGL)=222.311 | | E(DIHE)=2227.678 E(IMPR)=74.453 E(VDW )=1366.648 E(ELEC)=-20872.536 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=16.425 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16429.770 grad(E)=0.355 E(BOND)=529.271 E(ANGL)=222.309 | | E(DIHE)=2227.679 E(IMPR)=74.385 E(VDW )=1366.911 E(ELEC)=-20873.382 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=16.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16429.788 grad(E)=0.441 E(BOND)=529.391 E(ANGL)=222.322 | | E(DIHE)=2227.680 E(IMPR)=74.405 E(VDW )=1366.989 E(ELEC)=-20873.627 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=16.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.066 grad(E)=0.512 E(BOND)=529.722 E(ANGL)=222.393 | | E(DIHE)=2227.645 E(IMPR)=74.534 E(VDW )=1367.342 E(ELEC)=-20874.725 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=16.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.076 grad(E)=0.428 E(BOND)=529.661 E(ANGL)=222.374 | | E(DIHE)=2227.650 E(IMPR)=74.482 E(VDW )=1367.287 E(ELEC)=-20874.558 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=16.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.378 grad(E)=0.327 E(BOND)=529.644 E(ANGL)=222.329 | | E(DIHE)=2227.695 E(IMPR)=74.431 E(VDW )=1367.512 E(ELEC)=-20874.991 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=16.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.386 grad(E)=0.379 E(BOND)=529.654 E(ANGL)=222.328 | | E(DIHE)=2227.705 E(IMPR)=74.448 E(VDW )=1367.557 E(ELEC)=-20875.073 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=16.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16430.713 grad(E)=0.282 E(BOND)=529.495 E(ANGL)=222.047 | | E(DIHE)=2227.756 E(IMPR)=74.458 E(VDW )=1367.731 E(ELEC)=-20875.187 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=16.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16430.747 grad(E)=0.372 E(BOND)=529.458 E(ANGL)=221.943 | | E(DIHE)=2227.781 E(IMPR)=74.511 E(VDW )=1367.812 E(ELEC)=-20875.237 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=16.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-16431.040 grad(E)=0.535 E(BOND)=529.626 E(ANGL)=221.816 | | E(DIHE)=2227.786 E(IMPR)=74.598 E(VDW )=1367.920 E(ELEC)=-20875.779 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=16.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16431.047 grad(E)=0.462 E(BOND)=529.592 E(ANGL)=221.825 | | E(DIHE)=2227.785 E(IMPR)=74.561 E(VDW )=1367.905 E(ELEC)=-20875.708 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=16.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16431.277 grad(E)=0.479 E(BOND)=529.849 E(ANGL)=221.907 | | E(DIHE)=2227.735 E(IMPR)=74.621 E(VDW )=1367.988 E(ELEC)=-20876.367 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16431.290 grad(E)=0.382 E(BOND)=529.790 E(ANGL)=221.885 | | E(DIHE)=2227.744 E(IMPR)=74.573 E(VDW )=1367.971 E(ELEC)=-20876.245 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=16.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16431.528 grad(E)=0.295 E(BOND)=529.799 E(ANGL)=221.936 | | E(DIHE)=2227.753 E(IMPR)=74.518 E(VDW )=1368.034 E(ELEC)=-20876.548 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=16.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16431.579 grad(E)=0.425 E(BOND)=529.836 E(ANGL)=221.994 | | E(DIHE)=2227.760 E(IMPR)=74.542 E(VDW )=1368.081 E(ELEC)=-20876.765 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=16.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16431.776 grad(E)=0.508 E(BOND)=529.755 E(ANGL)=221.934 | | E(DIHE)=2227.833 E(IMPR)=74.448 E(VDW )=1368.134 E(ELEC)=-20876.869 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=16.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-16431.798 grad(E)=0.375 E(BOND)=529.762 E(ANGL)=221.941 | | E(DIHE)=2227.815 E(IMPR)=74.424 E(VDW )=1368.120 E(ELEC)=-20876.845 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=16.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16432.042 grad(E)=0.290 E(BOND)=529.580 E(ANGL)=221.773 | | E(DIHE)=2227.850 E(IMPR)=74.367 E(VDW )=1368.091 E(ELEC)=-20876.728 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=16.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16432.092 grad(E)=0.415 E(BOND)=529.484 E(ANGL)=221.677 | | E(DIHE)=2227.876 E(IMPR)=74.388 E(VDW )=1368.073 E(ELEC)=-20876.644 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=16.431 | | 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 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.115 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.225 E(NOE)= 2.532 NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 45 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.115 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.225 E(NOE)= 2.532 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.069 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.670 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.150 E(NOE)= 1.121 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.675 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.399 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.169 E(NOE)= 1.422 ========== spectrum 1 restraint 690 ========== set-i-atoms 89 ASP HB1 set-j-atoms 91 THR HN R= 4.374 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.144 E(NOE)= 1.043 ========== spectrum 1 restraint 940 ========== set-i-atoms 10 MET HG1 10 MET HG2 set-j-atoms 83 GLN HA R= 5.454 NOE= 0.00 (- 0.00/+ 5.33) Delta= -0.124 E(NOE)= 0.767 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 8 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 8 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.158929E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.869 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.868867 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.405 1.458 -0.053 0.702 250.000 ( 7 C | 8 N ) 1.269 1.329 -0.060 0.892 250.000 ( 56 C | 57 N ) 1.268 1.329 -0.061 0.942 250.000 ( 76 CA | 76 CB ) 1.580 1.530 0.050 0.627 250.000 ( 83 C | 84 N ) 1.266 1.329 -0.063 1.007 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185578E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 C ) 103.827 111.140 -7.313 4.072 250.000 ( 21 CB | 21 OG | 21 HG ) 104.202 109.497 -5.295 0.427 50.000 ( 35 C | 36 N | 36 HN ) 124.294 119.249 5.045 0.388 50.000 ( 56 CA | 56 CB | 56 HB2 ) 102.174 109.283 -7.109 0.770 50.000 ( 56 CA | 56 CB | 56 CG ) 119.289 114.059 5.230 2.083 250.000 ( 56 CE | 56 NZ | 56 HZ2 ) 115.172 109.469 5.703 0.495 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.708 120.002 -5.293 0.427 50.000 ( 63 N | 63 CA | 63 C ) 104.778 111.140 -6.362 3.082 250.000 ( 83 N | 83 CA | 83 C ) 104.572 111.140 -6.568 3.285 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.324 120.002 -5.678 0.491 50.000 ( 89 HN | 89 N | 89 CA ) 113.817 119.237 -5.420 0.447 50.000 ( 102 N | 102 CA | 102 C ) 105.608 111.140 -5.532 2.330 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.087 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08728 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.559 180.000 -7.441 1.686 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.602 180.000 -5.398 0.887 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.729 180.000 -6.271 1.198 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 170.048 180.000 9.952 3.017 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.256 180.000 5.744 1.005 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.670 180.000 9.330 2.652 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 174.315 180.000 5.685 0.984 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -173.640 180.000 -6.360 1.232 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 170.037 180.000 9.963 3.024 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.024 180.000 9.976 3.032 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.949 180.000 -9.051 2.495 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.946 180.000 -5.054 0.778 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.437 180.000 -9.563 2.786 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.996 180.000 5.004 0.763 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.886 180.000 -7.114 1.542 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -173.344 180.000 -6.656 1.349 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.481 180.000 6.519 1.295 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.321 180.000 -5.679 0.982 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -171.966 180.000 -8.034 1.966 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 170.694 180.000 9.306 2.638 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -172.899 180.000 -7.101 1.536 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -171.718 180.000 -8.282 2.089 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.704 180.000 -5.296 0.854 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.461 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46052 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 4617 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4617 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 179279 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3499.292 grad(E)=2.617 E(BOND)=53.405 E(ANGL)=184.091 | | E(DIHE)=445.575 E(IMPR)=74.388 E(VDW )=-476.210 E(ELEC)=-3803.594 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=16.431 | | 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 | ------------------------------------------------------------------------------- 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 4617 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_16.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= 4617 current= 0 HEAP: maximum use= 2417657 current use= 822672 X-PLOR: total CPU time= 870.8900 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:40 28-Dec-04