XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:04:43 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2319.66 COOR>REMARK E-NOE_restraints: 29.4308 COOR>REMARK E-CDIH_restraints: 3.35014 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.176984E-02 COOR>REMARK RMS-CDIH_restraints: 0.624496 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:44 created by user: COOR>ATOM 1 HA MET 1 1.416 -0.318 -2.041 1.00 0.00 COOR>ATOM 2 CB MET 1 2.572 1.416 -1.541 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:57 $ X-PLOR>!$RCSfile: waterrefine4.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.155000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.182000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.566000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.605000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.784000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.090000 X-PLOR>evaluate ($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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1833(MAXA= 36000) NBOND= 1805(MAXB= 36000) NTHETA= 3116(MAXT= 36000) NGRP= 156(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1920(MAXA= 36000) NBOND= 1863(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 185(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= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(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= 1920(MAXA= 36000) NBOND= 1863(MAXB= 36000) NTHETA= 3145(MAXT= 36000) NGRP= 185(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= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(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= 2019(MAXA= 36000) NBOND= 1929(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 218(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 2244(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 293(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= 2892(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 509(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= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(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= 2505(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 380(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= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(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= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 2682(MAXA= 36000) NBOND= 2371(MAXB= 36000) NTHETA= 3399(MAXT= 36000) NGRP= 439(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= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(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= 2871(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 3462(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3519(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 718(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= 2994(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 543(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= 3642(MAXA= 36000) NBOND= 3011(MAXB= 36000) NTHETA= 3719(MAXT= 36000) NGRP= 759(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= 2994(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 543(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= 3642(MAXA= 36000) NBOND= 3011(MAXB= 36000) NTHETA= 3719(MAXT= 36000) NGRP= 759(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(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= 3417(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 684(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= 4065(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 900(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= 3426(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 3647(MAXT= 36000) NGRP= 687(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= 4074(MAXA= 36000) NBOND= 3299(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 903(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= 3663(MAXA= 36000) NBOND= 3025(MAXB= 36000) NTHETA= 3726(MAXT= 36000) NGRP= 766(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= 4311(MAXA= 36000) NBOND= 3457(MAXB= 36000) NTHETA= 3942(MAXT= 36000) NGRP= 982(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= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(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= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(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= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(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= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(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= 3774(MAXA= 36000) NBOND= 3099(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 803(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= 4422(MAXA= 36000) NBOND= 3531(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 1019(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= 3960(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 865(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(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= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(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= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4335(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 990(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= 4983(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 1206(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= 4521(MAXA= 36000) NBOND= 3597(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1052(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= 5169(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1268(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= 4521(MAXA= 36000) NBOND= 3597(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 1052(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= 5169(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(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= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(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= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(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= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(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= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5280(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4265(MAXT= 36000) NGRP= 1305(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= 4656(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1097(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= 5304(MAXA= 36000) NBOND= 4119(MAXB= 36000) NTHETA= 4273(MAXT= 36000) NGRP= 1313(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5313(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1316(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5313(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1316(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5313(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4276(MAXT= 36000) NGRP= 1316(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 5367(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 1334(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 5403(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 1346(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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= 4755(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1130(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 4755 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 3 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 1 atoms have been selected out of 4755 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4755 SELRPN: 2 atoms have been selected out of 4755 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4755 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 4755 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4755 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4755 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 SELRPN: 3078 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4755 SELRPN: 1677 atoms have been selected out of 4755 SELRPN: 1677 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9234 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 454778 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8259.507 grad(E)=17.947 E(BOND)=278.801 E(ANGL)=347.478 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=957.505 E(ELEC)=-10623.799 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8346.603 grad(E)=16.944 E(BOND)=284.054 E(ANGL)=354.978 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=949.305 E(ELEC)=-10715.449 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8454.072 grad(E)=16.687 E(BOND)=359.481 E(ANGL)=460.894 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=926.685 E(ELEC)=-10981.640 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8598.565 grad(E)=15.975 E(BOND)=468.540 E(ANGL)=394.293 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=908.923 E(ELEC)=-11150.829 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8659.529 grad(E)=16.183 E(BOND)=667.500 E(ANGL)=354.807 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=889.915 E(ELEC)=-11352.259 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8859.588 grad(E)=15.943 E(BOND)=703.405 E(ANGL)=356.943 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=894.220 E(ELEC)=-11594.664 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8991.444 grad(E)=17.096 E(BOND)=975.514 E(ANGL)=375.919 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=914.458 E(ELEC)=-12037.843 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9325.224 grad(E)=18.761 E(BOND)=855.322 E(ANGL)=426.108 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=961.058 E(ELEC)=-12348.220 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9325.234 grad(E)=18.728 E(BOND)=855.295 E(ANGL)=424.852 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=960.654 E(ELEC)=-12346.544 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9656.092 grad(E)=17.784 E(BOND)=848.716 E(ANGL)=430.341 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1013.186 E(ELEC)=-12728.843 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9660.931 grad(E)=17.348 E(BOND)=836.809 E(ANGL)=406.677 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1005.044 E(ELEC)=-12689.969 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9806.758 grad(E)=16.344 E(BOND)=619.090 E(ANGL)=386.044 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=997.189 E(ELEC)=-12589.588 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9810.285 grad(E)=16.036 E(BOND)=639.953 E(ANGL)=374.305 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=997.980 E(ELEC)=-12603.031 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9875.725 grad(E)=15.682 E(BOND)=556.474 E(ANGL)=357.894 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=995.110 E(ELEC)=-12565.711 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9890.695 grad(E)=15.892 E(BOND)=511.619 E(ANGL)=361.249 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=993.329 E(ELEC)=-12537.400 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9938.496 grad(E)=16.072 E(BOND)=452.890 E(ANGL)=427.596 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=983.304 E(ELEC)=-12582.794 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9941.036 grad(E)=15.842 E(BOND)=461.607 E(ANGL)=406.355 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=984.961 E(ELEC)=-12574.467 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10013.599 grad(E)=15.743 E(BOND)=421.449 E(ANGL)=402.230 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=980.217 E(ELEC)=-12598.004 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10085.307 grad(E)=16.320 E(BOND)=410.272 E(ANGL)=400.499 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=976.339 E(ELEC)=-12652.926 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10272.960 grad(E)=16.408 E(BOND)=505.980 E(ANGL)=379.303 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=950.498 E(ELEC)=-12889.249 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10290.240 grad(E)=17.023 E(BOND)=574.797 E(ANGL)=397.676 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=945.486 E(ELEC)=-12988.707 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10334.396 grad(E)=17.275 E(BOND)=924.347 E(ANGL)=417.633 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=917.645 E(ELEC)=-13374.529 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10405.846 grad(E)=15.774 E(BOND)=730.794 E(ANGL)=362.159 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=926.410 E(ELEC)=-13205.717 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10444.926 grad(E)=15.624 E(BOND)=667.093 E(ANGL)=359.410 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=923.034 E(ELEC)=-13174.970 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10466.832 grad(E)=15.906 E(BOND)=597.823 E(ANGL)=366.050 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=918.435 E(ELEC)=-13129.648 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455094 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10517.569 grad(E)=15.846 E(BOND)=511.976 E(ANGL)=393.836 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=918.927 E(ELEC)=-13122.817 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10519.206 grad(E)=15.713 E(BOND)=521.931 E(ANGL)=383.382 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=918.738 E(ELEC)=-13123.765 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10569.980 grad(E)=15.632 E(BOND)=468.351 E(ANGL)=391.461 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=925.477 E(ELEC)=-13135.776 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-10614.494 grad(E)=16.063 E(BOND)=403.138 E(ANGL)=421.525 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=942.864 E(ELEC)=-13162.529 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10737.886 grad(E)=15.973 E(BOND)=471.249 E(ANGL)=382.628 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=965.466 E(ELEC)=-13337.736 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10741.989 grad(E)=16.280 E(BOND)=498.661 E(ANGL)=386.397 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=972.520 E(ELEC)=-13380.075 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10815.979 grad(E)=16.960 E(BOND)=520.267 E(ANGL)=400.519 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=996.780 E(ELEC)=-13514.052 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-10824.973 grad(E)=16.315 E(BOND)=506.525 E(ANGL)=378.132 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=989.610 E(ELEC)=-13479.748 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-10897.102 grad(E)=15.976 E(BOND)=622.580 E(ANGL)=393.184 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1001.363 E(ELEC)=-13694.736 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10899.522 grad(E)=15.787 E(BOND)=599.105 E(ANGL)=383.491 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=999.197 E(ELEC)=-13661.824 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10940.127 grad(E)=15.639 E(BOND)=624.995 E(ANGL)=371.117 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1009.163 E(ELEC)=-13725.911 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-10943.417 grad(E)=15.798 E(BOND)=637.928 E(ANGL)=375.238 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1013.480 E(ELEC)=-13750.572 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10997.244 grad(E)=15.724 E(BOND)=574.944 E(ANGL)=372.599 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1015.865 E(ELEC)=-13741.160 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11012.568 grad(E)=15.948 E(BOND)=546.441 E(ANGL)=374.220 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1019.042 E(ELEC)=-13732.779 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11029.328 grad(E)=16.647 E(BOND)=527.570 E(ANGL)=435.721 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1031.850 E(ELEC)=-13804.977 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | 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> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (refx=x) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 455409 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 =-11029.328 grad(E)=16.647 E(BOND)=527.570 E(ANGL)=435.721 | | E(DIHE)=740.579 E(IMPR)=7.149 E(VDW )=1031.850 E(ELEC)=-13804.977 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11027.871 grad(E)=16.278 E(BOND)=516.297 E(ANGL)=432.091 | | E(DIHE)=740.534 E(IMPR)=25.154 E(VDW )=1030.113 E(ELEC)=-13804.758 | | E(HARM)=0.001 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=29.382 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11015.294 grad(E)=16.538 E(BOND)=524.939 E(ANGL)=434.877 | | E(DIHE)=740.568 E(IMPR)=25.039 E(VDW )=1031.448 E(ELEC)=-13804.927 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=29.419 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11029.535 grad(E)=16.643 E(BOND)=527.428 E(ANGL)=435.676 | | E(DIHE)=740.578 E(IMPR)=7.150 E(VDW )=1031.828 E(ELEC)=-13804.975 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11013.488 grad(E)=16.575 E(BOND)=526.182 E(ANGL)=435.276 | | E(DIHE)=740.573 E(IMPR)=25.023 E(VDW )=1031.638 E(ELEC)=-13804.951 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=29.425 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11029.581 grad(E)=16.642 E(BOND)=527.396 E(ANGL)=435.665 | | E(DIHE)=740.578 E(IMPR)=7.150 E(VDW )=1031.824 E(ELEC)=-13804.974 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=29.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.468 grad(E)=16.624 E(BOND)=526.789 E(ANGL)=435.471 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.731 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11013.047 grad(E)=16.584 E(BOND)=526.485 E(ANGL)=435.373 | | E(DIHE)=740.574 E(IMPR)=25.019 E(VDW )=1031.685 E(ELEC)=-13804.957 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=29.426 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.471 grad(E)=16.624 E(BOND)=526.787 E(ANGL)=435.470 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.731 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.828 grad(E)=16.588 E(BOND)=526.636 E(ANGL)=435.422 | | E(DIHE)=740.575 E(IMPR)=25.017 E(VDW )=1031.708 E(ELEC)=-13804.960 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.471 grad(E)=16.624 E(BOND)=526.787 E(ANGL)=435.470 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.731 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.719 grad(E)=16.591 E(BOND)=526.711 E(ANGL)=435.446 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.719 E(ELEC)=-13804.961 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.472 grad(E)=16.624 E(BOND)=526.786 E(ANGL)=435.470 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.730 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.664 grad(E)=16.592 E(BOND)=526.749 E(ANGL)=435.458 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.725 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.472 grad(E)=16.624 E(BOND)=526.786 E(ANGL)=435.470 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.730 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.499 grad(E)=16.623 E(BOND)=526.768 E(ANGL)=435.464 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.728 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.513 grad(E)=16.623 E(BOND)=526.758 E(ANGL)=435.461 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.658 grad(E)=16.592 E(BOND)=526.754 E(ANGL)=435.459 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.725 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.513 grad(E)=16.623 E(BOND)=526.758 E(ANGL)=435.461 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.513 grad(E)=16.623 E(BOND)=526.758 E(ANGL)=435.461 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.513 grad(E)=16.623 E(BOND)=526.758 E(ANGL)=435.461 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.514 grad(E)=16.623 E(BOND)=526.757 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.757 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.757 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.757 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.515 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11029.029 grad(E)=16.254 E(BOND)=515.505 E(ANGL)=431.834 | | E(DIHE)=740.531 E(IMPR)=25.164 E(VDW )=1029.989 E(ELEC)=-13804.743 | | E(HARM)=0.001 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=29.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11016.463 grad(E)=16.514 E(BOND)=524.135 E(ANGL)=434.618 | | E(DIHE)=740.565 E(IMPR)=25.050 E(VDW )=1031.324 E(ELEC)=-13804.911 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=29.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.859 grad(E)=16.588 E(BOND)=526.615 E(ANGL)=435.415 | | E(DIHE)=740.575 E(IMPR)=25.017 E(VDW )=1031.704 E(ELEC)=-13804.959 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11012.654 grad(E)=16.592 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=25.016 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94841 -1.12723 -22.57382 velocity [A/ps] : 0.00588 -0.00873 -0.01283 ang. mom. [amu A/ps] : 60091.69655 50476.64592 45463.13216 kin. ener. [Kcal/mol] : 0.07824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94841 -1.12723 -22.57382 velocity [A/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)=-9625.702 E(kin)=1404.813 temperature=99.114 | | Etotal =-11030.516 grad(E)=16.623 E(BOND)=526.756 E(ANGL)=435.460 | | E(DIHE)=740.575 E(IMPR)=7.154 E(VDW )=1031.726 E(ELEC)=-13804.962 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=29.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 455432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9843.532 E(kin)=1496.732 temperature=105.600 | | Etotal =-11340.264 grad(E)=15.141 E(BOND)=686.956 E(ANGL)=548.668 | | E(DIHE)=711.607 E(IMPR)=92.706 E(VDW )=648.939 E(ELEC)=-14659.848 | | E(HARM)=613.059 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=15.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9666.723 E(kin)=1459.555 temperature=102.977 | | Etotal =-11126.278 grad(E)=16.063 E(BOND)=636.507 E(ANGL)=449.625 | | E(DIHE)=722.528 E(IMPR)=91.462 E(VDW )=670.285 E(ELEC)=-14248.300 | | E(HARM)=534.504 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=13.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.282 E(kin)=81.576 temperature=5.755 | | Etotal =123.030 grad(E)=1.156 E(BOND)=76.326 E(ANGL)=46.151 | | E(DIHE)=7.320 E(IMPR)=24.319 E(VDW )=104.485 E(ELEC)=223.863 | | E(HARM)=235.270 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10143.873 E(kin)=1446.274 temperature=102.040 | | Etotal =-11590.147 grad(E)=15.639 E(BOND)=675.044 E(ANGL)=505.668 | | E(DIHE)=701.656 E(IMPR)=119.304 E(VDW )=670.387 E(ELEC)=-14935.585 | | E(HARM)=656.548 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=12.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10019.245 E(kin)=1467.169 temperature=103.514 | | Etotal =-11486.414 grad(E)=15.209 E(BOND)=629.711 E(ANGL)=501.541 | | E(DIHE)=704.955 E(IMPR)=104.239 E(VDW )=684.116 E(ELEC)=-14814.204 | | E(HARM)=685.076 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=13.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.487 E(kin)=53.212 temperature=3.754 | | Etotal =81.321 grad(E)=0.850 E(BOND)=67.332 E(ANGL)=24.040 | | E(DIHE)=2.301 E(IMPR)=9.325 E(VDW )=18.048 E(ELEC)=89.521 | | E(HARM)=24.809 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=1.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9842.984 E(kin)=1463.362 temperature=103.245 | | Etotal =-11306.346 grad(E)=15.636 E(BOND)=633.109 E(ANGL)=475.583 | | E(DIHE)=713.742 E(IMPR)=97.851 E(VDW )=677.201 E(ELEC)=-14531.252 | | E(HARM)=609.790 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=13.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.818 E(kin)=68.975 temperature=4.866 | | Etotal =208.084 grad(E)=1.101 E(BOND)=72.050 E(ANGL)=45.030 | | E(DIHE)=10.327 E(IMPR)=19.494 E(VDW )=75.294 E(ELEC)=330.342 | | E(HARM)=183.444 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10197.424 E(kin)=1445.844 temperature=102.009 | | Etotal =-11643.267 grad(E)=14.418 E(BOND)=532.860 E(ANGL)=443.773 | | E(DIHE)=713.041 E(IMPR)=108.587 E(VDW )=646.880 E(ELEC)=-14725.054 | | E(HARM)=620.571 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=12.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10197.082 E(kin)=1425.474 temperature=100.572 | | Etotal =-11622.556 grad(E)=14.685 E(BOND)=596.264 E(ANGL)=465.292 | | E(DIHE)=704.976 E(IMPR)=120.591 E(VDW )=653.576 E(ELEC)=-14769.423 | | E(HARM)=591.309 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=10.772 | | 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)=17.992 E(kin)=47.249 temperature=3.334 | | Etotal =45.103 grad(E)=0.844 E(BOND)=65.513 E(ANGL)=29.251 | | E(DIHE)=4.663 E(IMPR)=8.166 E(VDW )=9.735 E(ELEC)=57.015 | | E(HARM)=27.090 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=1.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9961.017 E(kin)=1450.733 temperature=102.354 | | Etotal =-11411.749 grad(E)=15.319 E(BOND)=620.827 E(ANGL)=472.152 | | E(DIHE)=710.820 E(IMPR)=105.431 E(VDW )=669.326 E(ELEC)=-14610.642 | | E(HARM)=603.629 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=12.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.573 E(kin)=65.076 temperature=4.591 | | Etotal =227.517 grad(E)=1.116 E(BOND)=72.063 E(ANGL)=40.750 | | E(DIHE)=9.768 E(IMPR)=19.761 E(VDW )=62.730 E(ELEC)=294.007 | | E(HARM)=150.848 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10257.253 E(kin)=1393.043 temperature=98.284 | | Etotal =-11650.296 grad(E)=14.346 E(BOND)=553.766 E(ANGL)=456.034 | | E(DIHE)=718.534 E(IMPR)=96.532 E(VDW )=643.215 E(ELEC)=-14756.477 | | E(HARM)=618.979 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=15.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10231.829 E(kin)=1426.584 temperature=100.650 | | Etotal =-11658.412 grad(E)=14.604 E(BOND)=581.895 E(ANGL)=430.814 | | E(DIHE)=715.392 E(IMPR)=104.109 E(VDW )=654.878 E(ELEC)=-14761.150 | | E(HARM)=600.365 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=11.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.764 E(kin)=36.607 temperature=2.583 | | Etotal =36.825 grad(E)=0.759 E(BOND)=68.928 E(ANGL)=21.260 | | E(DIHE)=2.878 E(IMPR)=8.291 E(VDW )=16.311 E(ELEC)=59.153 | | E(HARM)=14.064 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10028.720 E(kin)=1444.695 temperature=101.928 | | Etotal =-11473.415 grad(E)=15.140 E(BOND)=611.094 E(ANGL)=461.818 | | E(DIHE)=711.963 E(IMPR)=105.100 E(VDW )=665.714 E(ELEC)=-14648.269 | | E(HARM)=602.813 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=12.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.195 E(kin)=60.171 temperature=4.245 | | Etotal =224.878 grad(E)=1.084 E(BOND)=73.258 E(ANGL)=40.973 | | E(DIHE)=8.806 E(IMPR)=17.617 E(VDW )=55.290 E(ELEC)=264.484 | | E(HARM)=130.835 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.458 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94688 -1.12775 -22.57750 velocity [A/ps] : -0.00468 -0.03117 -0.01749 ang. mom. [amu A/ps] : 46948.73929 73395.25092 56639.04656 kin. ener. [Kcal/mol] : 0.36909 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94688 -1.12775 -22.57750 velocity [A/ps] : 0.03676 0.00443 0.01055 ang. mom. [amu A/ps] : 68105.79725 280464.85416 26285.20966 kin. ener. [Kcal/mol] : 0.42124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94688 -1.12775 -22.57750 velocity [A/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)=-9447.753 E(kin)=2821.522 temperature=199.068 | | Etotal =-12269.275 grad(E)=14.170 E(BOND)=553.766 E(ANGL)=456.034 | | E(DIHE)=718.534 E(IMPR)=96.532 E(VDW )=643.215 E(ELEC)=-14756.477 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=15.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7697.015 E(kin)=2671.697 temperature=188.498 | | Etotal =-10368.712 grad(E)=23.470 E(BOND)=1198.608 E(ANGL)=836.981 | | E(DIHE)=701.185 E(IMPR)=122.261 E(VDW )=545.572 E(ELEC)=-14761.247 | | E(HARM)=964.389 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=18.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8358.569 E(kin)=2550.037 temperature=179.914 | | Etotal =-10908.606 grad(E)=21.234 E(BOND)=983.122 E(ANGL)=709.363 | | E(DIHE)=710.281 E(IMPR)=112.674 E(VDW )=626.690 E(ELEC)=-14834.511 | | E(HARM)=763.564 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=14.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=563.982 E(kin)=180.718 temperature=12.750 | | Etotal =461.577 grad(E)=1.865 E(BOND)=113.548 E(ANGL)=92.181 | | E(DIHE)=4.379 E(IMPR)=6.792 E(VDW )=47.953 E(ELEC)=75.117 | | E(HARM)=347.463 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7787.041 E(kin)=2780.119 temperature=196.147 | | Etotal =-10567.160 grad(E)=23.823 E(BOND)=1084.413 E(ANGL)=911.762 | | E(DIHE)=682.867 E(IMPR)=115.958 E(VDW )=683.138 E(ELEC)=-14991.391 | | E(HARM)=926.878 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7724.937 E(kin)=2854.281 temperature=201.380 | | Etotal =-10579.218 grad(E)=22.562 E(BOND)=1070.607 E(ANGL)=830.129 | | E(DIHE)=694.272 E(IMPR)=117.031 E(VDW )=617.431 E(ELEC)=-14858.609 | | E(HARM)=928.256 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=15.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.464 E(kin)=113.817 temperature=8.030 | | Etotal =115.459 grad(E)=1.155 E(BOND)=95.479 E(ANGL)=61.443 | | E(DIHE)=4.315 E(IMPR)=5.269 E(VDW )=44.042 E(ELEC)=95.037 | | E(HARM)=10.234 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=1.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8041.753 E(kin)=2702.159 temperature=190.647 | | Etotal =-10743.912 grad(E)=21.898 E(BOND)=1026.864 E(ANGL)=769.746 | | E(DIHE)=702.276 E(IMPR)=114.853 E(VDW )=622.061 E(ELEC)=-14846.560 | | E(HARM)=845.910 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=15.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=510.012 E(kin)=214.355 temperature=15.123 | | Etotal =374.588 grad(E)=1.687 E(BOND)=113.658 E(ANGL)=98.906 | | E(DIHE)=9.109 E(IMPR)=6.457 E(VDW )=46.271 E(ELEC)=86.502 | | E(HARM)=259.227 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7734.769 E(kin)=2894.815 temperature=204.239 | | Etotal =-10629.584 grad(E)=21.661 E(BOND)=974.851 E(ANGL)=757.027 | | E(DIHE)=699.034 E(IMPR)=114.481 E(VDW )=635.189 E(ELEC)=-14745.546 | | E(HARM)=916.076 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=13.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7790.670 E(kin)=2827.349 temperature=199.479 | | Etotal =-10618.020 grad(E)=22.361 E(BOND)=1056.238 E(ANGL)=805.122 | | E(DIHE)=691.715 E(IMPR)=109.786 E(VDW )=651.718 E(ELEC)=-14826.536 | | E(HARM)=872.511 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.007 E(kin)=96.126 temperature=6.782 | | Etotal =97.430 grad(E)=1.045 E(BOND)=90.323 E(ANGL)=49.522 | | E(DIHE)=4.739 E(IMPR)=3.628 E(VDW )=14.578 E(ELEC)=64.056 | | E(HARM)=26.379 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=2.447 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7958.059 E(kin)=2743.889 temperature=193.591 | | Etotal =-10701.948 grad(E)=22.052 E(BOND)=1036.655 E(ANGL)=781.538 | | E(DIHE)=698.756 E(IMPR)=113.164 E(VDW )=631.946 E(ELEC)=-14839.885 | | E(HARM)=854.777 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=15.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=433.139 E(kin)=192.860 temperature=13.607 | | Etotal =316.591 grad(E)=1.520 E(BOND)=107.346 E(ANGL)=87.277 | | E(DIHE)=9.359 E(IMPR)=6.155 E(VDW )=41.154 E(ELEC)=80.282 | | E(HARM)=212.575 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7758.606 E(kin)=2801.605 temperature=197.663 | | Etotal =-10560.211 grad(E)=22.549 E(BOND)=1054.570 E(ANGL)=743.203 | | E(DIHE)=710.959 E(IMPR)=96.038 E(VDW )=678.266 E(ELEC)=-14652.740 | | E(HARM)=787.290 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=15.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7743.693 E(kin)=2838.818 temperature=200.289 | | Etotal =-10582.511 grad(E)=22.420 E(BOND)=1046.083 E(ANGL)=772.744 | | E(DIHE)=704.418 E(IMPR)=112.263 E(VDW )=607.868 E(ELEC)=-14724.025 | | E(HARM)=877.324 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=14.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.844 E(kin)=65.987 temperature=4.656 | | Etotal =63.775 grad(E)=0.652 E(BOND)=80.081 E(ANGL)=36.983 | | E(DIHE)=3.488 E(IMPR)=5.240 E(VDW )=28.257 E(ELEC)=62.758 | | E(HARM)=43.465 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=0.665 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7904.468 E(kin)=2767.621 temperature=195.265 | | Etotal =-10672.089 grad(E)=22.144 E(BOND)=1039.012 E(ANGL)=779.340 | | E(DIHE)=700.171 E(IMPR)=112.939 E(VDW )=625.927 E(ELEC)=-14810.920 | | E(HARM)=860.414 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=15.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=386.486 E(kin)=175.141 temperature=12.357 | | Etotal =280.828 grad(E)=1.365 E(BOND)=101.303 E(ANGL)=77.906 | | E(DIHE)=8.645 E(IMPR)=5.953 E(VDW )=39.731 E(ELEC)=91.299 | | E(HARM)=185.631 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94180 -1.12773 -22.57217 velocity [A/ps] : 0.01202 -0.01978 0.01573 ang. mom. [amu A/ps] : -43551.31768 40970.80043 200699.53312 kin. ener. [Kcal/mol] : 0.22245 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94180 -1.12773 -22.57217 velocity [A/ps] : -0.00013 0.00581 -0.02181 ang. mom. [amu A/ps] :-133252.70665-151580.91643 19579.07225 kin. ener. [Kcal/mol] : 0.14473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94180 -1.12773 -22.57217 velocity [A/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)=-6976.289 E(kin)=4371.212 temperature=308.404 | | Etotal =-11347.501 grad(E)=22.130 E(BOND)=1054.570 E(ANGL)=743.203 | | E(DIHE)=710.959 E(IMPR)=96.038 E(VDW )=678.266 E(ELEC)=-14652.740 | | E(HARM)=0.000 E(CDIH)=7.139 E(NCS )=0.000 E(NOE )=15.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4898.198 E(kin)=4142.198 temperature=292.247 | | Etotal =-9040.395 grad(E)=29.493 E(BOND)=1667.059 E(ANGL)=1184.395 | | E(DIHE)=693.776 E(IMPR)=133.163 E(VDW )=562.515 E(ELEC)=-14598.325 | | E(HARM)=1288.216 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=17.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5760.188 E(kin)=3912.156 temperature=276.016 | | Etotal =-9672.345 grad(E)=27.588 E(BOND)=1462.218 E(ANGL)=1052.835 | | E(DIHE)=699.058 E(IMPR)=122.481 E(VDW )=649.782 E(ELEC)=-14699.538 | | E(HARM)=1017.491 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=17.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=690.260 E(kin)=199.346 temperature=14.065 | | Etotal =603.384 grad(E)=1.788 E(BOND)=120.692 E(ANGL)=115.492 | | E(DIHE)=6.314 E(IMPR)=9.522 E(VDW )=82.830 E(ELEC)=108.221 | | E(HARM)=445.673 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4970.180 E(kin)=4201.428 temperature=296.425 | | Etotal =-9171.607 grad(E)=29.982 E(BOND)=1606.366 E(ANGL)=1257.935 | | E(DIHE)=678.940 E(IMPR)=129.502 E(VDW )=693.238 E(ELEC)=-14793.126 | | E(HARM)=1219.855 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=26.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4928.909 E(kin)=4266.892 temperature=301.044 | | Etotal =-9195.801 grad(E)=29.060 E(BOND)=1592.703 E(ANGL)=1177.225 | | E(DIHE)=688.629 E(IMPR)=131.477 E(VDW )=650.711 E(ELEC)=-14672.652 | | E(HARM)=1209.891 E(CDIH)=7.914 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.801 E(kin)=101.107 temperature=7.133 | | Etotal =101.988 grad(E)=0.977 E(BOND)=87.923 E(ANGL)=66.254 | | E(DIHE)=3.290 E(IMPR)=2.139 E(VDW )=39.953 E(ELEC)=69.599 | | E(HARM)=14.799 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5344.549 E(kin)=4089.524 temperature=288.530 | | Etotal =-9434.073 grad(E)=28.324 E(BOND)=1527.460 E(ANGL)=1115.030 | | E(DIHE)=693.843 E(IMPR)=126.979 E(VDW )=650.247 E(ELEC)=-14686.095 | | E(HARM)=1113.691 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=17.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=641.383 E(kin)=237.571 temperature=16.761 | | Etotal =493.974 grad(E)=1.618 E(BOND)=124.117 E(ANGL)=112.837 | | E(DIHE)=7.249 E(IMPR)=8.237 E(VDW )=65.029 E(ELEC)=91.971 | | E(HARM)=329.661 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5040.738 E(kin)=4267.883 temperature=301.114 | | Etotal =-9308.621 grad(E)=28.514 E(BOND)=1547.009 E(ANGL)=1090.994 | | E(DIHE)=698.063 E(IMPR)=124.873 E(VDW )=636.425 E(ELEC)=-14585.971 | | E(HARM)=1147.967 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=27.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5011.288 E(kin)=4263.845 temperature=300.829 | | Etotal =-9275.134 grad(E)=28.872 E(BOND)=1568.786 E(ANGL)=1133.283 | | E(DIHE)=693.600 E(IMPR)=122.290 E(VDW )=668.410 E(ELEC)=-14661.673 | | E(HARM)=1169.684 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.696 E(kin)=86.302 temperature=6.089 | | Etotal =88.176 grad(E)=0.880 E(BOND)=79.301 E(ANGL)=57.298 | | E(DIHE)=8.010 E(IMPR)=2.669 E(VDW )=26.776 E(ELEC)=68.938 | | E(HARM)=31.575 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5233.462 E(kin)=4147.631 temperature=292.630 | | Etotal =-9381.093 grad(E)=28.507 E(BOND)=1541.236 E(ANGL)=1121.114 | | E(DIHE)=693.762 E(IMPR)=125.416 E(VDW )=656.301 E(ELEC)=-14677.954 | | E(HARM)=1132.356 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=19.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=546.995 E(kin)=216.477 temperature=15.273 | | Etotal =413.375 grad(E)=1.439 E(BOND)=112.897 E(ANGL)=98.268 | | E(DIHE)=7.512 E(IMPR)=7.246 E(VDW )=55.960 E(ELEC)=85.766 | | E(HARM)=271.072 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5039.141 E(kin)=4242.775 temperature=299.343 | | Etotal =-9281.916 grad(E)=28.632 E(BOND)=1538.120 E(ANGL)=1122.733 | | E(DIHE)=712.728 E(IMPR)=126.333 E(VDW )=668.992 E(ELEC)=-14567.345 | | E(HARM)=1084.948 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5021.170 E(kin)=4252.273 temperature=300.013 | | Etotal =-9273.443 grad(E)=28.840 E(BOND)=1561.169 E(ANGL)=1133.980 | | E(DIHE)=702.276 E(IMPR)=129.472 E(VDW )=621.274 E(ELEC)=-14623.246 | | E(HARM)=1173.843 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=20.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.533 E(kin)=61.984 temperature=4.373 | | Etotal =63.560 grad(E)=0.533 E(BOND)=84.769 E(ANGL)=40.483 | | E(DIHE)=9.080 E(IMPR)=5.282 E(VDW )=17.300 E(ELEC)=68.254 | | E(HARM)=47.223 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5180.389 E(kin)=4173.792 temperature=294.476 | | Etotal =-9354.180 grad(E)=28.590 E(BOND)=1546.219 E(ANGL)=1124.331 | | E(DIHE)=695.891 E(IMPR)=126.430 E(VDW )=647.544 E(ELEC)=-14664.277 | | E(HARM)=1142.727 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=19.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=482.692 E(kin)=195.347 temperature=13.782 | | Etotal =362.411 grad(E)=1.282 E(BOND)=106.912 E(ANGL)=87.654 | | E(DIHE)=8.748 E(IMPR)=7.031 E(VDW )=51.512 E(ELEC)=85.104 | | E(HARM)=236.622 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94339 -1.12660 -22.58167 velocity [A/ps] : 0.00662 0.01710 0.00288 ang. mom. [amu A/ps] : 63711.31061 186435.15093 9727.85093 kin. ener. [Kcal/mol] : 0.09788 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94339 -1.12660 -22.58167 velocity [A/ps] : 0.01697 0.02266 0.00728 ang. mom. [amu A/ps] : 176218.75569 33328.71928 234393.39957 kin. ener. [Kcal/mol] : 0.24274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94339 -1.12660 -22.58167 velocity [A/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)=-4727.078 E(kin)=5639.787 temperature=397.907 | | Etotal =-10366.864 grad(E)=28.172 E(BOND)=1538.120 E(ANGL)=1122.733 | | E(DIHE)=712.728 E(IMPR)=126.333 E(VDW )=668.992 E(ELEC)=-14567.345 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2094.775 E(kin)=5562.744 temperature=392.471 | | Etotal =-7657.520 grad(E)=34.535 E(BOND)=2216.806 E(ANGL)=1504.639 | | E(DIHE)=699.549 E(IMPR)=165.469 E(VDW )=570.883 E(ELEC)=-14480.866 | | E(HARM)=1629.215 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3197.376 E(kin)=5239.059 temperature=369.634 | | Etotal =-8436.435 grad(E)=32.667 E(BOND)=1943.142 E(ANGL)=1414.965 | | E(DIHE)=708.224 E(IMPR)=145.881 E(VDW )=650.401 E(ELEC)=-14566.083 | | E(HARM)=1235.955 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=23.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=877.981 E(kin)=217.628 temperature=15.354 | | Etotal =768.888 grad(E)=1.589 E(BOND)=148.511 E(ANGL)=117.625 | | E(DIHE)=9.147 E(IMPR)=16.180 E(VDW )=48.962 E(ELEC)=84.669 | | E(HARM)=551.863 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2084.958 E(kin)=5691.382 temperature=401.547 | | Etotal =-7776.339 grad(E)=35.074 E(BOND)=2123.018 E(ANGL)=1603.079 | | E(DIHE)=685.062 E(IMPR)=157.476 E(VDW )=685.748 E(ELEC)=-14551.114 | | E(HARM)=1487.113 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=24.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.507 E(kin)=5673.013 temperature=400.251 | | Etotal =-7766.520 grad(E)=34.366 E(BOND)=2126.310 E(ANGL)=1529.529 | | E(DIHE)=691.071 E(IMPR)=164.369 E(VDW )=609.921 E(ELEC)=-14411.754 | | E(HARM)=1490.295 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=23.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.585 E(kin)=99.419 temperature=7.014 | | Etotal =98.680 grad(E)=0.883 E(BOND)=99.144 E(ANGL)=55.338 | | E(DIHE)=6.732 E(IMPR)=4.508 E(VDW )=37.566 E(ELEC)=96.641 | | E(HARM)=45.761 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2645.442 E(kin)=5456.036 temperature=384.942 | | Etotal =-8101.477 grad(E)=33.517 E(BOND)=2034.726 E(ANGL)=1472.247 | | E(DIHE)=699.648 E(IMPR)=155.125 E(VDW )=630.161 E(ELEC)=-14488.919 | | E(HARM)=1363.125 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=23.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=830.752 E(kin)=275.140 temperature=19.412 | | Etotal =642.386 grad(E)=1.541 E(BOND)=155.981 E(ANGL)=108.306 | | E(DIHE)=11.749 E(IMPR)=15.050 E(VDW )=48.103 E(ELEC)=119.199 | | E(HARM)=411.699 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2222.548 E(kin)=5698.509 temperature=402.050 | | Etotal =-7921.057 grad(E)=33.913 E(BOND)=1960.239 E(ANGL)=1553.503 | | E(DIHE)=680.639 E(IMPR)=152.402 E(VDW )=606.018 E(ELEC)=-14350.100 | | E(HARM)=1436.293 E(CDIH)=11.695 E(NCS )=0.000 E(NOE )=28.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.934 E(kin)=5690.513 temperature=401.486 | | Etotal =-7875.446 grad(E)=34.228 E(BOND)=2093.889 E(ANGL)=1526.332 | | E(DIHE)=684.333 E(IMPR)=142.812 E(VDW )=650.492 E(ELEC)=-14454.160 | | E(HARM)=1448.353 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=23.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.112 E(kin)=74.079 temperature=5.227 | | Etotal =74.184 grad(E)=0.501 E(BOND)=81.432 E(ANGL)=53.426 | | E(DIHE)=4.140 E(IMPR)=5.383 E(VDW )=38.076 E(ELEC)=82.033 | | E(HARM)=26.051 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=5.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2491.939 E(kin)=5534.195 temperature=390.457 | | Etotal =-8026.134 grad(E)=33.754 E(BOND)=2054.447 E(ANGL)=1490.275 | | E(DIHE)=694.543 E(IMPR)=151.020 E(VDW )=636.938 E(ELEC)=-14477.332 | | E(HARM)=1391.534 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=23.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=712.574 E(kin)=253.998 temperature=17.920 | | Etotal =536.930 grad(E)=1.334 E(BOND)=138.594 E(ANGL)=97.065 | | E(DIHE)=12.242 E(IMPR)=13.941 E(VDW )=46.019 E(ELEC)=109.471 | | E(HARM)=338.877 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2255.556 E(kin)=5769.063 temperature=407.028 | | Etotal =-8024.619 grad(E)=33.612 E(BOND)=2053.193 E(ANGL)=1433.373 | | E(DIHE)=706.199 E(IMPR)=142.914 E(VDW )=675.406 E(ELEC)=-14450.677 | | E(HARM)=1377.457 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=26.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.214 E(kin)=5676.672 temperature=400.509 | | Etotal =-7892.886 grad(E)=34.188 E(BOND)=2091.122 E(ANGL)=1494.889 | | E(DIHE)=693.458 E(IMPR)=156.915 E(VDW )=629.714 E(ELEC)=-14447.604 | | E(HARM)=1457.010 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=21.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.463 E(kin)=63.266 temperature=4.464 | | Etotal =65.019 grad(E)=0.379 E(BOND)=81.699 E(ANGL)=44.334 | | E(DIHE)=5.621 E(IMPR)=5.488 E(VDW )=38.715 E(ELEC)=63.070 | | E(HARM)=27.927 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2423.008 E(kin)=5569.814 temperature=392.970 | | Etotal =-7992.822 grad(E)=33.862 E(BOND)=2063.616 E(ANGL)=1491.429 | | E(DIHE)=694.271 E(IMPR)=152.494 E(VDW )=635.132 E(ELEC)=-14469.900 | | E(HARM)=1407.903 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=22.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=628.611 E(kin)=230.636 temperature=16.272 | | Etotal =469.688 grad(E)=1.185 E(BOND)=127.778 E(ANGL)=86.957 | | E(DIHE)=10.978 E(IMPR)=12.641 E(VDW )=44.416 E(ELEC)=100.738 | | E(HARM)=295.173 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94031 -1.12919 -22.58095 velocity [A/ps] : 0.00219 -0.00089 -0.03537 ang. mom. [amu A/ps] : 154233.25940 90687.76684 -96822.27303 kin. ener. [Kcal/mol] : 0.35699 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1875 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94031 -1.12919 -22.58095 velocity [A/ps] : 0.00900 0.00172 -0.01319 ang. mom. [amu A/ps] : 161518.14876 4846.10367 41292.72975 kin. ener. [Kcal/mol] : 0.07330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94031 -1.12919 -22.58095 velocity [A/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)=-2314.805 E(kin)=7087.271 temperature=500.032 | | Etotal =-9402.076 grad(E)=33.075 E(BOND)=2053.193 E(ANGL)=1433.373 | | E(DIHE)=706.199 E(IMPR)=142.914 E(VDW )=675.406 E(ELEC)=-14450.677 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=26.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=725.878 E(kin)=6922.835 temperature=488.430 | | Etotal =-6196.957 grad(E)=39.571 E(BOND)=2703.157 E(ANGL)=1930.736 | | E(DIHE)=697.382 E(IMPR)=182.076 E(VDW )=531.640 E(ELEC)=-14232.237 | | E(HARM)=1946.446 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=34.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-638.861 E(kin)=6587.031 temperature=464.738 | | Etotal =-7225.893 grad(E)=37.030 E(BOND)=2430.459 E(ANGL)=1729.407 | | E(DIHE)=700.470 E(IMPR)=156.817 E(VDW )=657.990 E(ELEC)=-14412.500 | | E(HARM)=1476.419 E(CDIH)=11.241 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1031.209 E(kin)=225.480 temperature=15.908 | | Etotal =948.315 grad(E)=1.558 E(BOND)=172.622 E(ANGL)=132.532 | | E(DIHE)=4.686 E(IMPR)=13.468 E(VDW )=75.916 E(ELEC)=102.352 | | E(HARM)=678.318 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=613.173 E(kin)=7070.535 temperature=498.851 | | Etotal =-6457.361 grad(E)=39.144 E(BOND)=2614.955 E(ANGL)=1922.608 | | E(DIHE)=691.199 E(IMPR)=185.204 E(VDW )=643.120 E(ELEC)=-14345.941 | | E(HARM)=1784.467 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=625.756 E(kin)=7108.705 temperature=501.544 | | Etotal =-6482.949 grad(E)=38.716 E(BOND)=2632.820 E(ANGL)=1892.554 | | E(DIHE)=697.524 E(IMPR)=173.547 E(VDW )=581.648 E(ELEC)=-14267.893 | | E(HARM)=1765.012 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=29.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.512 E(kin)=86.229 temperature=6.084 | | Etotal =96.843 grad(E)=0.488 E(BOND)=78.527 E(ANGL)=55.559 | | E(DIHE)=6.156 E(IMPR)=8.188 E(VDW )=34.646 E(ELEC)=62.063 | | E(HARM)=57.013 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6.553 E(kin)=6847.868 temperature=483.141 | | Etotal =-6854.421 grad(E)=37.873 E(BOND)=2531.639 E(ANGL)=1810.980 | | E(DIHE)=698.997 E(IMPR)=165.182 E(VDW )=619.819 E(ELEC)=-14340.196 | | E(HARM)=1620.716 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=26.449 | | 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 100 steps ----------------------- | E(kin)+E(total)=966.509 E(kin)=311.728 temperature=21.993 | | Etotal =769.630 grad(E)=1.430 E(BOND)=167.988 E(ANGL)=130.308 | | E(DIHE)=5.666 E(IMPR)=13.935 E(VDW )=70.277 E(ELEC)=111.318 | | E(HARM)=502.498 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=621.353 E(kin)=7036.970 temperature=496.483 | | Etotal =-6415.617 grad(E)=38.447 E(BOND)=2573.316 E(ANGL)=1931.347 | | E(DIHE)=681.741 E(IMPR)=179.222 E(VDW )=668.802 E(ELEC)=-14127.471 | | E(HARM)=1641.690 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=21.709 | | 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)=573.303 E(kin)=7083.168 temperature=499.742 | | Etotal =-6509.864 grad(E)=38.668 E(BOND)=2620.649 E(ANGL)=1851.707 | | E(DIHE)=687.477 E(IMPR)=171.896 E(VDW )=646.834 E(ELEC)=-14227.922 | | E(HARM)=1702.969 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=24.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.455 E(kin)=85.547 temperature=6.036 | | Etotal =89.012 grad(E)=0.593 E(BOND)=73.826 E(ANGL)=54.626 | | E(DIHE)=3.153 E(IMPR)=8.380 E(VDW )=17.997 E(ELEC)=96.165 | | E(HARM)=48.884 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=186.733 E(kin)=6926.301 temperature=488.675 | | Etotal =-6739.569 grad(E)=38.138 E(BOND)=2561.309 E(ANGL)=1824.556 | | E(DIHE)=695.157 E(IMPR)=167.420 E(VDW )=628.824 E(ELEC)=-14302.772 | | E(HARM)=1648.133 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=25.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=835.291 E(kin)=282.003 temperature=19.896 | | Etotal =651.084 grad(E)=1.273 E(BOND)=149.635 E(ANGL)=112.620 | | E(DIHE)=7.362 E(IMPR)=12.763 E(VDW )=59.688 E(ELEC)=118.932 | | E(HARM)=413.081 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=505.317 E(kin)=7125.105 temperature=502.701 | | Etotal =-6619.787 grad(E)=38.333 E(BOND)=2561.406 E(ANGL)=1832.154 | | E(DIHE)=698.387 E(IMPR)=171.666 E(VDW )=626.345 E(ELEC)=-14208.066 | | E(HARM)=1659.804 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=600.540 E(kin)=7109.618 temperature=501.608 | | Etotal =-6509.078 grad(E)=38.663 E(BOND)=2608.270 E(ANGL)=1885.484 | | E(DIHE)=685.194 E(IMPR)=165.825 E(VDW )=612.741 E(ELEC)=-14181.835 | | E(HARM)=1678.147 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=25.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.982 E(kin)=54.386 temperature=3.837 | | Etotal =76.366 grad(E)=0.373 E(BOND)=54.883 E(ANGL)=43.806 | | E(DIHE)=4.504 E(IMPR)=6.834 E(VDW )=32.185 E(ELEC)=55.397 | | E(HARM)=20.593 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=290.184 E(kin)=6972.130 temperature=491.908 | | Etotal =-6681.946 grad(E)=38.269 E(BOND)=2573.049 E(ANGL)=1839.788 | | E(DIHE)=692.667 E(IMPR)=167.021 E(VDW )=624.803 E(ELEC)=-14272.537 | | E(HARM)=1655.637 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=25.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=745.555 E(kin)=258.234 temperature=18.219 | | Etotal =573.892 grad(E)=1.141 E(BOND)=134.013 E(ANGL)=103.384 | | E(DIHE)=8.021 E(IMPR)=11.590 E(VDW )=54.585 E(ELEC)=118.820 | | E(HARM)=358.123 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01657 0.00352 0.00894 ang. mom. [amu A/ps] :-102281.03391 -67191.34786-309680.15537 kin. ener. [Kcal/mol] : 0.10427 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: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.05895 0.00377 -0.02377 ang. mom. [amu A/ps] : 88711.60954-399946.10871 148858.80810 kin. ener. [Kcal/mol] : 1.15201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 457917 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)=126.852 E(kin)=7009.670 temperature=494.557 | | Etotal =-6882.819 grad(E)=37.857 E(BOND)=2561.406 E(ANGL)=1832.154 | | E(DIHE)=2095.160 E(IMPR)=171.666 E(VDW )=626.345 E(ELEC)=-14208.066 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-69.603 E(kin)=7143.737 temperature=504.016 | | Etotal =-7213.340 grad(E)=36.892 E(BOND)=2325.896 E(ANGL)=2088.401 | | E(DIHE)=1739.902 E(IMPR)=203.572 E(VDW )=676.621 E(ELEC)=-14306.151 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=41.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=77.039 E(kin)=7111.391 temperature=501.734 | | Etotal =-7034.352 grad(E)=37.309 E(BOND)=2467.974 E(ANGL)=1996.914 | | E(DIHE)=1884.919 E(IMPR)=195.438 E(VDW )=748.371 E(ELEC)=-14373.092 | | E(HARM)=0.000 E(CDIH)=13.235 E(NCS )=0.000 E(NOE )=31.888 | | 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)=60.322 E(kin)=66.253 temperature=4.674 | | Etotal =97.765 grad(E)=0.372 E(BOND)=64.307 E(ANGL)=82.726 | | E(DIHE)=95.673 E(IMPR)=14.442 E(VDW )=66.971 E(ELEC)=82.358 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-389.550 E(kin)=7114.949 temperature=501.985 | | Etotal =-7504.499 grad(E)=36.920 E(BOND)=2285.287 E(ANGL)=2133.259 | | E(DIHE)=1608.863 E(IMPR)=229.157 E(VDW )=483.934 E(ELEC)=-14313.052 | | E(HARM)=0.000 E(CDIH)=11.830 E(NCS )=0.000 E(NOE )=56.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-244.246 E(kin)=7128.354 temperature=502.930 | | Etotal =-7372.600 grad(E)=36.837 E(BOND)=2397.838 E(ANGL)=2065.855 | | E(DIHE)=1673.415 E(IMPR)=212.578 E(VDW )=550.734 E(ELEC)=-14331.229 | | E(HARM)=0.000 E(CDIH)=14.801 E(NCS )=0.000 E(NOE )=43.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.845 E(kin)=57.871 temperature=4.083 | | Etotal =103.705 grad(E)=0.433 E(BOND)=70.691 E(ANGL)=55.271 | | E(DIHE)=39.685 E(IMPR)=7.626 E(VDW )=65.560 E(ELEC)=37.887 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-83.604 E(kin)=7119.872 temperature=502.332 | | Etotal =-7203.476 grad(E)=37.073 E(BOND)=2432.906 E(ANGL)=2031.385 | | E(DIHE)=1779.167 E(IMPR)=204.008 E(VDW )=649.553 E(ELEC)=-14352.160 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=37.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.705 E(kin)=62.779 temperature=4.429 | | Etotal =196.874 grad(E)=0.468 E(BOND)=76.132 E(ANGL)=78.342 | | E(DIHE)=128.637 E(IMPR)=14.381 E(VDW )=118.982 E(ELEC)=67.433 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-565.205 E(kin)=7181.564 temperature=506.685 | | Etotal =-7746.769 grad(E)=36.479 E(BOND)=2218.083 E(ANGL)=2121.656 | | E(DIHE)=1610.744 E(IMPR)=229.537 E(VDW )=471.803 E(ELEC)=-14443.869 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=35.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-505.731 E(kin)=7109.720 temperature=501.616 | | Etotal =-7615.451 grad(E)=36.511 E(BOND)=2360.499 E(ANGL)=2071.135 | | E(DIHE)=1621.067 E(IMPR)=226.632 E(VDW )=488.790 E(ELEC)=-14440.801 | | E(HARM)=0.000 E(CDIH)=14.243 E(NCS )=0.000 E(NOE )=42.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.354 E(kin)=58.584 temperature=4.133 | | Etotal =73.510 grad(E)=0.455 E(BOND)=56.312 E(ANGL)=39.193 | | E(DIHE)=13.766 E(IMPR)=4.244 E(VDW )=23.855 E(ELEC)=41.146 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-224.313 E(kin)=7116.488 temperature=502.093 | | Etotal =-7340.801 grad(E)=36.886 E(BOND)=2408.770 E(ANGL)=2044.635 | | E(DIHE)=1726.467 E(IMPR)=211.549 E(VDW )=595.965 E(ELEC)=-14381.707 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=39.427 | | 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 150 steps ----------------------- | E(kin)+E(total)=248.462 E(kin)=61.599 temperature=4.346 | | Etotal =255.650 grad(E)=0.534 E(BOND)=78.014 E(ANGL)=70.390 | | E(DIHE)=129.033 E(IMPR)=16.050 E(VDW )=123.979 E(ELEC)=73.088 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-963.633 E(kin)=7117.216 temperature=502.145 | | Etotal =-8080.849 grad(E)=35.879 E(BOND)=2266.127 E(ANGL)=2060.488 | | E(DIHE)=1542.780 E(IMPR)=222.634 E(VDW )=544.440 E(ELEC)=-14759.594 | | E(HARM)=0.000 E(CDIH)=15.352 E(NCS )=0.000 E(NOE )=26.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-763.512 E(kin)=7133.999 temperature=503.329 | | Etotal =-7897.511 grad(E)=36.228 E(BOND)=2319.837 E(ANGL)=2057.678 | | E(DIHE)=1570.196 E(IMPR)=229.864 E(VDW )=453.918 E(ELEC)=-14573.581 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=29.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.632 E(kin)=48.628 temperature=3.431 | | Etotal =130.686 grad(E)=0.344 E(BOND)=56.597 E(ANGL)=44.342 | | E(DIHE)=19.931 E(IMPR)=6.505 E(VDW )=34.574 E(ELEC)=98.009 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-359.113 E(kin)=7120.866 temperature=502.402 | | Etotal =-7479.978 grad(E)=36.721 E(BOND)=2386.537 E(ANGL)=2047.895 | | E(DIHE)=1687.399 E(IMPR)=216.128 E(VDW )=560.453 E(ELEC)=-14429.676 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=36.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=322.913 E(kin)=59.114 temperature=4.171 | | Etotal =333.764 grad(E)=0.570 E(BOND)=82.755 E(ANGL)=65.112 | | E(DIHE)=131.016 E(IMPR)=16.330 E(VDW )=124.941 E(ELEC)=115.372 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=8.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1048.875 E(kin)=7157.080 temperature=504.957 | | Etotal =-8205.955 grad(E)=35.313 E(BOND)=2289.716 E(ANGL)=2073.808 | | E(DIHE)=1576.461 E(IMPR)=243.266 E(VDW )=580.001 E(ELEC)=-15038.524 | | E(HARM)=0.000 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=53.461 | | 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)=-1010.590 E(kin)=7096.429 temperature=500.678 | | Etotal =-8107.020 grad(E)=35.894 E(BOND)=2296.358 E(ANGL)=2083.807 | | E(DIHE)=1558.917 E(IMPR)=239.505 E(VDW )=584.312 E(ELEC)=-14929.577 | | E(HARM)=0.000 E(CDIH)=15.768 E(NCS )=0.000 E(NOE )=43.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.371 E(kin)=43.950 temperature=3.101 | | Etotal =56.357 grad(E)=0.363 E(BOND)=53.207 E(ANGL)=41.329 | | E(DIHE)=8.751 E(IMPR)=11.742 E(VDW )=14.675 E(ELEC)=68.877 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=6.397 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-489.408 E(kin)=7115.979 temperature=502.057 | | Etotal =-7605.387 grad(E)=36.556 E(BOND)=2368.501 E(ANGL)=2055.078 | | E(DIHE)=1661.703 E(IMPR)=220.803 E(VDW )=565.225 E(ELEC)=-14529.656 | | E(HARM)=0.000 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=38.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=389.310 E(kin)=57.249 temperature=4.039 | | Etotal =390.721 grad(E)=0.629 E(BOND)=85.709 E(ANGL)=62.766 | | E(DIHE)=128.019 E(IMPR)=18.121 E(VDW )=112.349 E(ELEC)=227.116 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=8.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1218.143 E(kin)=7052.991 temperature=497.613 | | Etotal =-8271.134 grad(E)=35.379 E(BOND)=2313.660 E(ANGL)=2085.697 | | E(DIHE)=1534.624 E(IMPR)=211.932 E(VDW )=566.164 E(ELEC)=-15035.308 | | E(HARM)=0.000 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=35.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.900 E(kin)=7105.722 temperature=501.334 | | Etotal =-8295.621 grad(E)=35.608 E(BOND)=2268.344 E(ANGL)=2072.548 | | E(DIHE)=1563.762 E(IMPR)=232.872 E(VDW )=581.867 E(ELEC)=-15070.770 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=38.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.699 E(kin)=54.648 temperature=3.856 | | Etotal =69.689 grad(E)=0.450 E(BOND)=55.400 E(ANGL)=36.175 | | E(DIHE)=12.495 E(IMPR)=8.533 E(VDW )=37.232 E(ELEC)=67.131 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-606.157 E(kin)=7114.269 temperature=501.937 | | Etotal =-7720.426 grad(E)=36.398 E(BOND)=2351.808 E(ANGL)=2057.989 | | E(DIHE)=1645.379 E(IMPR)=222.815 E(VDW )=567.999 E(ELEC)=-14619.842 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=38.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=441.808 E(kin)=56.952 temperature=4.018 | | Etotal =440.680 grad(E)=0.699 E(BOND)=89.590 E(ANGL)=59.527 | | E(DIHE)=122.538 E(IMPR)=17.493 E(VDW )=103.866 E(ELEC)=290.522 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=8.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1289.544 E(kin)=7075.184 temperature=499.179 | | Etotal =-8364.728 grad(E)=35.421 E(BOND)=2284.307 E(ANGL)=2074.535 | | E(DIHE)=1524.079 E(IMPR)=235.423 E(VDW )=572.553 E(ELEC)=-15106.233 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=32.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1257.662 E(kin)=7096.654 temperature=500.694 | | Etotal =-8354.316 grad(E)=35.490 E(BOND)=2256.787 E(ANGL)=2045.257 | | E(DIHE)=1538.675 E(IMPR)=222.068 E(VDW )=572.687 E(ELEC)=-15043.818 | | E(HARM)=0.000 E(CDIH)=17.618 E(NCS )=0.000 E(NOE )=36.410 | | 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)=41.904 E(kin)=37.677 temperature=2.658 | | Etotal =51.493 grad(E)=0.210 E(BOND)=47.851 E(ANGL)=31.729 | | E(DIHE)=13.443 E(IMPR)=10.677 E(VDW )=28.663 E(ELEC)=35.074 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=6.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-699.229 E(kin)=7111.753 temperature=501.759 | | Etotal =-7810.981 grad(E)=36.268 E(BOND)=2338.234 E(ANGL)=2056.170 | | E(DIHE)=1630.136 E(IMPR)=222.708 E(VDW )=568.668 E(ELEC)=-14680.410 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=38.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=468.545 E(kin)=54.963 temperature=3.878 | | Etotal =464.798 grad(E)=0.725 E(BOND)=91.173 E(ANGL)=56.577 | | E(DIHE)=119.543 E(IMPR)=16.692 E(VDW )=96.783 E(ELEC)=307.461 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=7.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1373.813 E(kin)=7125.125 temperature=502.703 | | Etotal =-8498.938 grad(E)=35.310 E(BOND)=2242.043 E(ANGL)=2080.198 | | E(DIHE)=1540.860 E(IMPR)=253.499 E(VDW )=522.212 E(ELEC)=-15188.988 | | E(HARM)=0.000 E(CDIH)=28.131 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1332.758 E(kin)=7099.346 temperature=500.884 | | Etotal =-8432.104 grad(E)=35.405 E(BOND)=2243.937 E(ANGL)=2033.734 | | E(DIHE)=1542.711 E(IMPR)=237.937 E(VDW )=565.252 E(ELEC)=-15101.808 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.947 E(kin)=36.906 temperature=2.604 | | Etotal =42.504 grad(E)=0.220 E(BOND)=42.333 E(ANGL)=33.105 | | E(DIHE)=11.220 E(IMPR)=11.355 E(VDW )=17.921 E(ELEC)=33.968 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=5.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-778.420 E(kin)=7110.202 temperature=501.650 | | Etotal =-7888.622 grad(E)=36.160 E(BOND)=2326.447 E(ANGL)=2053.366 | | E(DIHE)=1619.208 E(IMPR)=224.612 E(VDW )=568.241 E(ELEC)=-14733.085 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=485.876 E(kin)=53.202 temperature=3.754 | | Etotal =481.097 grad(E)=0.740 E(BOND)=92.033 E(ANGL)=54.707 | | E(DIHE)=115.568 E(IMPR)=16.891 E(VDW )=90.761 E(ELEC)=319.816 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1439.326 E(kin)=7041.352 temperature=496.792 | | Etotal =-8480.677 grad(E)=35.604 E(BOND)=2252.710 E(ANGL)=2081.898 | | E(DIHE)=1573.696 E(IMPR)=243.111 E(VDW )=614.194 E(ELEC)=-15299.084 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=39.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1449.869 E(kin)=7092.932 temperature=500.431 | | Etotal =-8542.801 grad(E)=35.345 E(BOND)=2232.111 E(ANGL)=2029.663 | | E(DIHE)=1567.440 E(IMPR)=242.024 E(VDW )=504.533 E(ELEC)=-15168.378 | | E(HARM)=0.000 E(CDIH)=18.549 E(NCS )=0.000 E(NOE )=31.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.368 E(kin)=36.207 temperature=2.555 | | Etotal =35.050 grad(E)=0.224 E(BOND)=49.225 E(ANGL)=29.482 | | E(DIHE)=13.829 E(IMPR)=6.514 E(VDW )=44.536 E(ELEC)=66.557 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=7.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-853.025 E(kin)=7108.283 temperature=501.514 | | Etotal =-7961.308 grad(E)=36.070 E(BOND)=2315.965 E(ANGL)=2050.732 | | E(DIHE)=1613.456 E(IMPR)=226.547 E(VDW )=561.163 E(ELEC)=-14781.451 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=36.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=504.419 E(kin)=51.875 temperature=3.660 | | Etotal =498.137 grad(E)=0.747 E(BOND)=93.151 E(ANGL)=53.032 | | E(DIHE)=110.263 E(IMPR)=16.978 E(VDW )=89.126 E(ELEC)=331.849 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=8.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1557.852 E(kin)=7095.760 temperature=500.631 | | Etotal =-8653.613 grad(E)=35.515 E(BOND)=2275.272 E(ANGL)=1996.601 | | E(DIHE)=1537.302 E(IMPR)=236.884 E(VDW )=523.498 E(ELEC)=-15284.923 | | E(HARM)=0.000 E(CDIH)=28.171 E(NCS )=0.000 E(NOE )=33.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.055 E(kin)=7102.772 temperature=501.125 | | Etotal =-8584.827 grad(E)=35.365 E(BOND)=2234.497 E(ANGL)=2024.788 | | E(DIHE)=1549.865 E(IMPR)=244.905 E(VDW )=524.336 E(ELEC)=-15218.325 | | E(HARM)=0.000 E(CDIH)=20.047 E(NCS )=0.000 E(NOE )=35.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.812 E(kin)=36.027 temperature=2.542 | | Etotal =56.903 grad(E)=0.245 E(BOND)=45.771 E(ANGL)=34.316 | | E(DIHE)=12.085 E(IMPR)=5.862 E(VDW )=35.484 E(ELEC)=59.087 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=6.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-915.928 E(kin)=7107.732 temperature=501.475 | | Etotal =-8023.660 grad(E)=35.999 E(BOND)=2307.818 E(ANGL)=2048.138 | | E(DIHE)=1607.097 E(IMPR)=228.382 E(VDW )=557.480 E(ELEC)=-14825.138 | | E(HARM)=0.000 E(CDIH)=16.263 E(NCS )=0.000 E(NOE )=36.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=514.561 E(kin)=50.542 temperature=3.566 | | Etotal =508.566 grad(E)=0.743 E(BOND)=92.823 E(ANGL)=52.053 | | E(DIHE)=106.398 E(IMPR)=17.123 E(VDW )=86.007 E(ELEC)=341.523 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1592.347 E(kin)=7111.202 temperature=501.720 | | Etotal =-8703.549 grad(E)=34.625 E(BOND)=2248.861 E(ANGL)=1974.688 | | E(DIHE)=1541.092 E(IMPR)=248.787 E(VDW )=540.371 E(ELEC)=-15314.595 | | E(HARM)=0.000 E(CDIH)=24.446 E(NCS )=0.000 E(NOE )=32.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1576.854 E(kin)=7089.497 temperature=500.189 | | Etotal =-8666.351 grad(E)=35.307 E(BOND)=2232.116 E(ANGL)=2026.927 | | E(DIHE)=1552.092 E(IMPR)=237.170 E(VDW )=524.957 E(ELEC)=-15295.157 | | E(HARM)=0.000 E(CDIH)=22.937 E(NCS )=0.000 E(NOE )=32.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.081 E(kin)=39.046 temperature=2.755 | | Etotal =42.747 grad(E)=0.313 E(BOND)=48.212 E(ANGL)=27.971 | | E(DIHE)=6.612 E(IMPR)=10.855 E(VDW )=26.382 E(ELEC)=52.924 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-976.013 E(kin)=7106.074 temperature=501.358 | | Etotal =-8082.087 grad(E)=35.936 E(BOND)=2300.936 E(ANGL)=2046.210 | | E(DIHE)=1602.096 E(IMPR)=229.181 E(VDW )=554.523 E(ELEC)=-14867.867 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=35.964 | | 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 550 steps ----------------------- | E(kin)+E(total)=526.156 E(kin)=49.883 temperature=3.519 | | Etotal =519.066 grad(E)=0.742 E(BOND)=92.292 E(ANGL)=50.710 | | E(DIHE)=102.691 E(IMPR)=16.842 E(VDW )=82.918 E(ELEC)=352.912 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1670.292 E(kin)=7107.902 temperature=501.487 | | Etotal =-8778.194 grad(E)=35.087 E(BOND)=2233.613 E(ANGL)=1991.044 | | E(DIHE)=1541.237 E(IMPR)=246.266 E(VDW )=387.093 E(ELEC)=-15216.457 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=25.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.466 E(kin)=7097.871 temperature=500.780 | | Etotal =-8722.337 grad(E)=35.158 E(BOND)=2206.434 E(ANGL)=2014.574 | | E(DIHE)=1529.997 E(IMPR)=238.420 E(VDW )=404.110 E(ELEC)=-15160.509 | | E(HARM)=0.000 E(CDIH)=17.730 E(NCS )=0.000 E(NOE )=26.907 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.975 E(kin)=36.140 temperature=2.550 | | Etotal =57.700 grad(E)=0.273 E(BOND)=44.607 E(ANGL)=30.480 | | E(DIHE)=4.932 E(IMPR)=10.427 E(VDW )=63.575 E(ELEC)=51.551 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=4.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1030.050 E(kin)=7105.391 temperature=501.310 | | Etotal =-8135.441 grad(E)=35.871 E(BOND)=2293.061 E(ANGL)=2043.573 | | E(DIHE)=1596.088 E(IMPR)=229.951 E(VDW )=541.989 E(ELEC)=-14892.254 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=35.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=534.852 E(kin)=48.938 temperature=3.453 | | Etotal =527.795 grad(E)=0.747 E(BOND)=93.038 E(ANGL)=50.111 | | E(DIHE)=100.329 E(IMPR)=16.601 E(VDW )=91.474 E(ELEC)=347.752 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=8.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1621.333 E(kin)=7073.806 temperature=499.082 | | Etotal =-8695.139 grad(E)=35.463 E(BOND)=2270.708 E(ANGL)=2025.397 | | E(DIHE)=1527.049 E(IMPR)=244.457 E(VDW )=536.183 E(ELEC)=-15352.308 | | E(HARM)=0.000 E(CDIH)=21.022 E(NCS )=0.000 E(NOE )=32.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.248 E(kin)=7080.145 temperature=499.529 | | Etotal =-8736.393 grad(E)=35.127 E(BOND)=2207.323 E(ANGL)=2040.422 | | E(DIHE)=1534.470 E(IMPR)=252.705 E(VDW )=448.065 E(ELEC)=-15263.584 | | E(HARM)=0.000 E(CDIH)=15.840 E(NCS )=0.000 E(NOE )=28.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.178 E(kin)=32.638 temperature=2.303 | | Etotal =38.025 grad(E)=0.230 E(BOND)=39.872 E(ANGL)=36.299 | | E(DIHE)=8.527 E(IMPR)=7.606 E(VDW )=48.171 E(ELEC)=57.971 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1078.219 E(kin)=7103.449 temperature=501.173 | | Etotal =-8181.668 grad(E)=35.814 E(BOND)=2286.466 E(ANGL)=2043.331 | | E(DIHE)=1591.348 E(IMPR)=231.701 E(VDW )=534.764 E(ELEC)=-14920.818 | | E(HARM)=0.000 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=34.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=540.306 E(kin)=48.352 temperature=3.411 | | Etotal =531.878 grad(E)=0.747 E(BOND)=92.922 E(ANGL)=49.193 | | E(DIHE)=97.810 E(IMPR)=17.193 E(VDW )=92.351 E(ELEC)=348.824 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=8.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1810.401 E(kin)=7050.839 temperature=497.461 | | Etotal =-8861.241 grad(E)=34.931 E(BOND)=2178.946 E(ANGL)=2094.932 | | E(DIHE)=1493.952 E(IMPR)=234.580 E(VDW )=404.546 E(ELEC)=-15303.928 | | E(HARM)=0.000 E(CDIH)=15.093 E(NCS )=0.000 E(NOE )=20.640 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1708.914 E(kin)=7110.004 temperature=501.636 | | Etotal =-8818.919 grad(E)=35.077 E(BOND)=2205.597 E(ANGL)=2039.335 | | E(DIHE)=1505.289 E(IMPR)=233.855 E(VDW )=438.393 E(ELEC)=-15294.759 | | E(HARM)=0.000 E(CDIH)=15.769 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.667 E(kin)=42.701 temperature=3.013 | | Etotal =75.654 grad(E)=0.303 E(BOND)=42.196 E(ANGL)=30.652 | | E(DIHE)=11.095 E(IMPR)=4.591 E(VDW )=60.748 E(ELEC)=40.537 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=12.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1123.269 E(kin)=7103.917 temperature=501.206 | | Etotal =-8227.186 grad(E)=35.762 E(BOND)=2280.689 E(ANGL)=2043.045 | | E(DIHE)=1585.201 E(IMPR)=231.855 E(VDW )=527.880 E(ELEC)=-14947.528 | | E(HARM)=0.000 E(CDIH)=16.779 E(NCS )=0.000 E(NOE )=34.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=545.666 E(kin)=48.000 temperature=3.387 | | Etotal =538.545 grad(E)=0.749 E(BOND)=92.621 E(ANGL)=48.117 | | E(DIHE)=96.868 E(IMPR)=16.622 E(VDW )=93.803 E(ELEC)=349.827 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=8.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1924.068 E(kin)=7047.864 temperature=497.252 | | Etotal =-8971.933 grad(E)=35.286 E(BOND)=2222.079 E(ANGL)=1992.670 | | E(DIHE)=1489.295 E(IMPR)=249.150 E(VDW )=384.680 E(ELEC)=-15363.097 | | E(HARM)=0.000 E(CDIH)=28.680 E(NCS )=0.000 E(NOE )=24.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.539 E(kin)=7101.984 temperature=501.070 | | Etotal =-8920.523 grad(E)=34.978 E(BOND)=2199.666 E(ANGL)=2018.352 | | E(DIHE)=1479.044 E(IMPR)=241.246 E(VDW )=430.680 E(ELEC)=-15333.710 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=24.303 | | 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)=60.018 E(kin)=51.743 temperature=3.651 | | Etotal =84.634 grad(E)=0.249 E(BOND)=39.045 E(ANGL)=45.101 | | E(DIHE)=8.301 E(IMPR)=6.306 E(VDW )=23.458 E(ELEC)=65.544 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1169.620 E(kin)=7103.788 temperature=501.197 | | Etotal =-8273.408 grad(E)=35.709 E(BOND)=2275.288 E(ANGL)=2041.399 | | E(DIHE)=1578.124 E(IMPR)=232.481 E(VDW )=521.400 E(ELEC)=-14973.273 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=34.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=555.175 E(kin)=48.261 temperature=3.405 | | Etotal =548.711 grad(E)=0.752 E(BOND)=92.287 E(ANGL)=48.316 | | E(DIHE)=97.281 E(IMPR)=16.310 E(VDW )=94.005 E(ELEC)=351.833 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1961.608 E(kin)=7125.430 temperature=502.724 | | Etotal =-9087.038 grad(E)=34.484 E(BOND)=2099.865 E(ANGL)=1999.269 | | E(DIHE)=1499.125 E(IMPR)=239.541 E(VDW )=403.052 E(ELEC)=-15359.864 | | E(HARM)=0.000 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=20.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1900.090 E(kin)=7091.446 temperature=500.326 | | Etotal =-8991.536 grad(E)=34.980 E(BOND)=2195.160 E(ANGL)=2001.825 | | E(DIHE)=1485.413 E(IMPR)=243.133 E(VDW )=400.334 E(ELEC)=-15362.159 | | E(HARM)=0.000 E(CDIH)=20.074 E(NCS )=0.000 E(NOE )=24.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.801 E(kin)=48.294 temperature=3.407 | | Etotal =57.171 grad(E)=0.266 E(BOND)=50.417 E(ANGL)=42.819 | | E(DIHE)=7.498 E(IMPR)=6.598 E(VDW )=32.295 E(ELEC)=40.819 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1215.275 E(kin)=7103.017 temperature=501.143 | | Etotal =-8318.291 grad(E)=35.664 E(BOND)=2270.280 E(ANGL)=2038.926 | | E(DIHE)=1572.330 E(IMPR)=233.147 E(VDW )=513.834 E(ELEC)=-14997.579 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=33.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=565.929 E(kin)=48.356 temperature=3.412 | | Etotal =559.185 grad(E)=0.752 E(BOND)=92.302 E(ANGL)=48.938 | | E(DIHE)=96.847 E(IMPR)=16.086 E(VDW )=95.962 E(ELEC)=353.575 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=9.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1981.647 E(kin)=7024.825 temperature=495.626 | | Etotal =-9006.472 grad(E)=34.582 E(BOND)=2160.142 E(ANGL)=1999.503 | | E(DIHE)=1492.353 E(IMPR)=236.058 E(VDW )=351.830 E(ELEC)=-15285.184 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=25.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.209 E(kin)=7086.910 temperature=500.006 | | Etotal =-9043.120 grad(E)=34.906 E(BOND)=2189.768 E(ANGL)=1998.306 | | E(DIHE)=1490.337 E(IMPR)=244.134 E(VDW )=403.291 E(ELEC)=-15404.250 | | E(HARM)=0.000 E(CDIH)=16.488 E(NCS )=0.000 E(NOE )=18.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.006 E(kin)=53.256 temperature=3.757 | | Etotal =58.688 grad(E)=0.366 E(BOND)=39.794 E(ANGL)=50.063 | | E(DIHE)=9.880 E(IMPR)=5.421 E(VDW )=38.203 E(ELEC)=58.277 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1258.859 E(kin)=7102.069 temperature=501.076 | | Etotal =-8360.928 grad(E)=35.619 E(BOND)=2265.544 E(ANGL)=2036.536 | | E(DIHE)=1567.506 E(IMPR)=233.793 E(VDW )=507.331 E(ELEC)=-15021.500 | | E(HARM)=0.000 E(CDIH)=17.139 E(NCS )=0.000 E(NOE )=32.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=576.093 E(kin)=48.805 temperature=3.443 | | Etotal =568.844 grad(E)=0.757 E(BOND)=92.035 E(ANGL)=49.928 | | E(DIHE)=95.945 E(IMPR)=15.873 E(VDW )=97.105 E(ELEC)=356.394 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=9.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1886.430 E(kin)=7109.733 temperature=501.617 | | Etotal =-8996.163 grad(E)=34.601 E(BOND)=2148.209 E(ANGL)=1969.569 | | E(DIHE)=1508.311 E(IMPR)=258.038 E(VDW )=328.823 E(ELEC)=-15260.746 | | E(HARM)=0.000 E(CDIH)=26.290 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.460 E(kin)=7077.536 temperature=499.345 | | Etotal =-9008.995 grad(E)=34.921 E(BOND)=2183.823 E(ANGL)=1996.963 | | E(DIHE)=1512.048 E(IMPR)=239.315 E(VDW )=376.681 E(ELEC)=-15357.951 | | E(HARM)=0.000 E(CDIH)=18.208 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.923 E(kin)=41.826 temperature=2.951 | | Etotal =48.336 grad(E)=0.339 E(BOND)=44.242 E(ANGL)=29.464 | | E(DIHE)=7.756 E(IMPR)=6.378 E(VDW )=35.233 E(ELEC)=57.852 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1296.226 E(kin)=7100.706 temperature=500.980 | | Etotal =-8396.932 grad(E)=35.580 E(BOND)=2261.004 E(ANGL)=2034.338 | | E(DIHE)=1564.425 E(IMPR)=234.100 E(VDW )=500.073 E(ELEC)=-15040.192 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=32.122 | | 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 900 steps ----------------------- | E(kin)+E(total)=580.696 E(kin)=48.768 temperature=3.441 | | Etotal =572.515 grad(E)=0.757 E(BOND)=91.973 E(ANGL)=49.847 | | E(DIHE)=94.121 E(IMPR)=15.550 E(VDW )=99.348 E(ELEC)=355.086 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=9.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1885.795 E(kin)=7129.633 temperature=503.021 | | Etotal =-9015.429 grad(E)=34.710 E(BOND)=2145.609 E(ANGL)=2010.927 | | E(DIHE)=1524.399 E(IMPR)=228.806 E(VDW )=326.786 E(ELEC)=-15291.749 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=26.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1862.711 E(kin)=7087.754 temperature=500.066 | | Etotal =-8950.465 grad(E)=34.989 E(BOND)=2193.692 E(ANGL)=1984.274 | | E(DIHE)=1510.340 E(IMPR)=238.899 E(VDW )=352.203 E(ELEC)=-15280.352 | | E(HARM)=0.000 E(CDIH)=20.509 E(NCS )=0.000 E(NOE )=29.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.309 E(kin)=39.427 temperature=2.782 | | Etotal =45.893 grad(E)=0.326 E(BOND)=50.158 E(ANGL)=29.435 | | E(DIHE)=11.002 E(IMPR)=7.939 E(VDW )=26.345 E(ELEC)=38.298 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1326.041 E(kin)=7100.025 temperature=500.932 | | Etotal =-8426.065 grad(E)=35.549 E(BOND)=2257.461 E(ANGL)=2031.703 | | E(DIHE)=1561.579 E(IMPR)=234.353 E(VDW )=492.290 E(ELEC)=-15052.832 | | E(HARM)=0.000 E(CDIH)=17.373 E(NCS )=0.000 E(NOE )=32.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=579.215 E(kin)=48.408 temperature=3.415 | | Etotal =570.886 grad(E)=0.752 E(BOND)=91.500 E(ANGL)=50.245 | | E(DIHE)=92.438 E(IMPR)=15.282 E(VDW )=102.359 E(ELEC)=349.861 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1927.023 E(kin)=7156.024 temperature=504.883 | | Etotal =-9083.047 grad(E)=34.659 E(BOND)=2095.239 E(ANGL)=2039.059 | | E(DIHE)=1504.578 E(IMPR)=249.205 E(VDW )=366.033 E(ELEC)=-15377.738 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=26.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.329 E(kin)=7092.468 temperature=500.398 | | Etotal =-8970.797 grad(E)=34.982 E(BOND)=2192.903 E(ANGL)=2012.491 | | E(DIHE)=1515.949 E(IMPR)=236.771 E(VDW )=382.438 E(ELEC)=-15359.303 | | E(HARM)=0.000 E(CDIH)=17.424 E(NCS )=0.000 E(NOE )=30.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.816 E(kin)=41.590 temperature=2.934 | | Etotal =52.783 grad(E)=0.197 E(BOND)=46.742 E(ANGL)=28.867 | | E(DIHE)=4.442 E(IMPR)=7.134 E(VDW )=34.020 E(ELEC)=34.641 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1353.655 E(kin)=7099.647 temperature=500.905 | | Etotal =-8453.302 grad(E)=35.521 E(BOND)=2254.233 E(ANGL)=2030.742 | | E(DIHE)=1559.297 E(IMPR)=234.474 E(VDW )=486.798 E(ELEC)=-15068.156 | | E(HARM)=0.000 E(CDIH)=17.375 E(NCS )=0.000 E(NOE )=31.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=577.282 E(kin)=48.118 temperature=3.395 | | Etotal =569.077 grad(E)=0.745 E(BOND)=90.889 E(ANGL)=49.573 | | E(DIHE)=90.650 E(IMPR)=14.990 E(VDW )=102.882 E(ELEC)=347.569 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1971.094 E(kin)=7143.687 temperature=504.012 | | Etotal =-9114.781 grad(E)=34.804 E(BOND)=2143.396 E(ANGL)=1979.736 | | E(DIHE)=1503.755 E(IMPR)=241.473 E(VDW )=340.999 E(ELEC)=-15375.062 | | E(HARM)=0.000 E(CDIH)=27.604 E(NCS )=0.000 E(NOE )=23.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1949.510 E(kin)=7092.554 temperature=500.405 | | Etotal =-9042.064 grad(E)=34.900 E(BOND)=2178.446 E(ANGL)=2010.324 | | E(DIHE)=1517.063 E(IMPR)=243.853 E(VDW )=368.557 E(ELEC)=-15400.772 | | E(HARM)=0.000 E(CDIH)=19.363 E(NCS )=0.000 E(NOE )=21.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.956 E(kin)=39.119 temperature=2.760 | | Etotal =39.903 grad(E)=0.224 E(BOND)=48.043 E(ANGL)=24.424 | | E(DIHE)=9.295 E(IMPR)=4.220 E(VDW )=19.219 E(ELEC)=25.843 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1382.029 E(kin)=7099.309 temperature=500.881 | | Etotal =-8481.338 grad(E)=35.491 E(BOND)=2250.624 E(ANGL)=2029.770 | | E(DIHE)=1557.286 E(IMPR)=234.920 E(VDW )=481.167 E(ELEC)=-15083.995 | | E(HARM)=0.000 E(CDIH)=17.470 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=577.491 E(kin)=47.752 temperature=3.369 | | Etotal =569.407 grad(E)=0.740 E(BOND)=90.762 E(ANGL)=48.865 | | E(DIHE)=88.945 E(IMPR)=14.793 E(VDW )=103.596 E(ELEC)=346.556 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2022.565 E(kin)=7108.265 temperature=501.513 | | Etotal =-9130.830 grad(E)=34.548 E(BOND)=2147.623 E(ANGL)=1976.228 | | E(DIHE)=1494.452 E(IMPR)=234.057 E(VDW )=216.075 E(ELEC)=-15241.897 | | E(HARM)=0.000 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=28.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.476 E(kin)=7091.610 temperature=500.338 | | Etotal =-9140.086 grad(E)=34.807 E(BOND)=2163.713 E(ANGL)=1994.607 | | E(DIHE)=1503.629 E(IMPR)=234.755 E(VDW )=306.160 E(ELEC)=-15388.579 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=26.754 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.983 E(kin)=50.413 temperature=3.557 | | Etotal =56.150 grad(E)=0.281 E(BOND)=40.240 E(ANGL)=33.406 | | E(DIHE)=5.250 E(IMPR)=7.166 E(VDW )=34.837 E(ELEC)=62.185 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=2.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1412.322 E(kin)=7098.959 temperature=500.856 | | Etotal =-8511.281 grad(E)=35.460 E(BOND)=2246.674 E(ANGL)=2028.172 | | E(DIHE)=1554.847 E(IMPR)=234.913 E(VDW )=473.212 E(ELEC)=-15097.839 | | E(HARM)=0.000 E(CDIH)=17.534 E(NCS )=0.000 E(NOE )=31.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=581.100 E(kin)=47.903 temperature=3.380 | | Etotal =573.113 grad(E)=0.739 E(BOND)=90.910 E(ANGL)=48.822 | | E(DIHE)=87.623 E(IMPR)=14.533 E(VDW )=107.835 E(ELEC)=344.736 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1910.871 E(kin)=7077.530 temperature=499.345 | | Etotal =-8988.401 grad(E)=34.620 E(BOND)=2139.802 E(ANGL)=2009.864 | | E(DIHE)=1514.686 E(IMPR)=235.472 E(VDW )=216.487 E(ELEC)=-15163.997 | | E(HARM)=0.000 E(CDIH)=24.183 E(NCS )=0.000 E(NOE )=35.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.836 E(kin)=7072.648 temperature=499.000 | | Etotal =-9029.484 grad(E)=34.828 E(BOND)=2170.089 E(ANGL)=1999.859 | | E(DIHE)=1508.683 E(IMPR)=236.333 E(VDW )=216.396 E(ELEC)=-15206.128 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=29.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.943 E(kin)=41.778 temperature=2.948 | | Etotal =53.274 grad(E)=0.315 E(BOND)=45.088 E(ANGL)=27.991 | | E(DIHE)=13.628 E(IMPR)=6.061 E(VDW )=37.061 E(ELEC)=49.020 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=6.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1435.997 E(kin)=7097.815 temperature=500.776 | | Etotal =-8533.812 grad(E)=35.433 E(BOND)=2243.344 E(ANGL)=2026.941 | | E(DIHE)=1552.840 E(IMPR)=234.974 E(VDW )=462.046 E(ELEC)=-15102.548 | | E(HARM)=0.000 E(CDIH)=17.464 E(NCS )=0.000 E(NOE )=31.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=579.122 E(kin)=47.955 temperature=3.383 | | Etotal =570.499 grad(E)=0.738 E(BOND)=90.762 E(ANGL)=48.450 | | E(DIHE)=86.259 E(IMPR)=14.273 E(VDW )=118.006 E(ELEC)=338.035 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1752.996 E(kin)=7115.808 temperature=502.045 | | Etotal =-8868.805 grad(E)=35.004 E(BOND)=2165.069 E(ANGL)=2022.570 | | E(DIHE)=1482.988 E(IMPR)=232.253 E(VDW )=332.126 E(ELEC)=-15133.765 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=15.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.336 E(kin)=7068.758 temperature=498.726 | | Etotal =-8901.094 grad(E)=35.015 E(BOND)=2189.274 E(ANGL)=2018.985 | | E(DIHE)=1501.954 E(IMPR)=235.887 E(VDW )=285.836 E(ELEC)=-15178.957 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=28.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.729 E(kin)=51.185 temperature=3.611 | | Etotal =62.033 grad(E)=0.350 E(BOND)=51.722 E(ANGL)=41.772 | | E(DIHE)=13.634 E(IMPR)=3.930 E(VDW )=19.825 E(ELEC)=37.552 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1452.511 E(kin)=7096.604 temperature=500.690 | | Etotal =-8549.115 grad(E)=35.415 E(BOND)=2241.091 E(ANGL)=2026.609 | | E(DIHE)=1550.720 E(IMPR)=235.012 E(VDW )=454.704 E(ELEC)=-15105.731 | | E(HARM)=0.000 E(CDIH)=17.464 E(NCS )=0.000 E(NOE )=31.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=572.483 E(kin)=48.443 temperature=3.418 | | Etotal =563.431 grad(E)=0.730 E(BOND)=90.126 E(ANGL)=48.216 | | E(DIHE)=85.098 E(IMPR)=13.997 E(VDW )=120.837 E(ELEC)=331.358 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=9.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1869.897 E(kin)=7050.741 temperature=497.454 | | Etotal =-8920.638 grad(E)=35.324 E(BOND)=2193.236 E(ANGL)=2056.493 | | E(DIHE)=1482.921 E(IMPR)=228.716 E(VDW )=186.520 E(ELEC)=-15120.399 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=36.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.581 E(kin)=7101.234 temperature=501.017 | | Etotal =-8955.815 grad(E)=34.985 E(BOND)=2191.631 E(ANGL)=2039.432 | | E(DIHE)=1476.294 E(IMPR)=235.092 E(VDW )=225.157 E(ELEC)=-15164.751 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=23.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.164 E(kin)=42.764 temperature=3.017 | | Etotal =54.936 grad(E)=0.369 E(BOND)=55.366 E(ANGL)=38.388 | | E(DIHE)=6.625 E(IMPR)=9.042 E(VDW )=46.247 E(ELEC)=34.897 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1468.594 E(kin)=7096.790 temperature=500.703 | | Etotal =-8565.383 grad(E)=35.398 E(BOND)=2239.113 E(ANGL)=2027.122 | | E(DIHE)=1547.743 E(IMPR)=235.016 E(VDW )=445.522 E(ELEC)=-15108.092 | | E(HARM)=0.000 E(CDIH)=17.482 E(NCS )=0.000 E(NOE )=30.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=566.512 E(kin)=48.237 temperature=3.403 | | Etotal =557.878 grad(E)=0.724 E(BOND)=89.523 E(ANGL)=47.928 | | E(DIHE)=84.655 E(IMPR)=13.832 E(VDW )=126.990 E(ELEC)=324.945 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=9.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1882.820 E(kin)=7095.358 temperature=500.602 | | Etotal =-8978.177 grad(E)=35.052 E(BOND)=2201.193 E(ANGL)=2013.483 | | E(DIHE)=1531.462 E(IMPR)=244.033 E(VDW )=268.944 E(ELEC)=-15280.727 | | E(HARM)=0.000 E(CDIH)=20.456 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)=-1826.958 E(kin)=7089.847 temperature=500.214 | | Etotal =-8916.804 grad(E)=35.057 E(BOND)=2197.037 E(ANGL)=2012.184 | | E(DIHE)=1511.374 E(IMPR)=235.158 E(VDW )=201.460 E(ELEC)=-15119.533 | | E(HARM)=0.000 E(CDIH)=20.627 E(NCS )=0.000 E(NOE )=24.888 | | 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)=25.238 E(kin)=45.431 temperature=3.205 | | Etotal =51.106 grad(E)=0.225 E(BOND)=47.496 E(ANGL)=32.255 | | E(DIHE)=15.886 E(IMPR)=5.403 E(VDW )=45.464 E(ELEC)=76.430 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=6.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1482.377 E(kin)=7096.523 temperature=500.685 | | Etotal =-8578.900 grad(E)=35.385 E(BOND)=2237.494 E(ANGL)=2026.548 | | E(DIHE)=1546.344 E(IMPR)=235.021 E(VDW )=436.135 E(ELEC)=-15108.532 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=30.487 | | 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 1300 steps ----------------------- | E(kin)+E(total)=559.791 E(kin)=48.151 temperature=3.397 | | Etotal =551.295 grad(E)=0.715 E(BOND)=88.647 E(ANGL)=47.508 | | E(DIHE)=83.364 E(IMPR)=13.605 E(VDW )=133.373 E(ELEC)=318.994 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=9.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1889.255 E(kin)=7081.662 temperature=499.636 | | Etotal =-8970.917 grad(E)=34.959 E(BOND)=2189.053 E(ANGL)=2001.223 | | E(DIHE)=1477.084 E(IMPR)=236.511 E(VDW )=274.824 E(ELEC)=-15206.814 | | E(HARM)=0.000 E(CDIH)=16.610 E(NCS )=0.000 E(NOE )=40.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.212 E(kin)=7086.727 temperature=499.993 | | Etotal =-8960.939 grad(E)=35.031 E(BOND)=2194.510 E(ANGL)=2004.811 | | E(DIHE)=1510.626 E(IMPR)=231.553 E(VDW )=276.304 E(ELEC)=-15227.390 | | E(HARM)=0.000 E(CDIH)=20.296 E(NCS )=0.000 E(NOE )=28.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.276 E(kin)=36.693 temperature=2.589 | | Etotal =41.404 grad(E)=0.377 E(BOND)=48.492 E(ANGL)=33.716 | | E(DIHE)=17.225 E(IMPR)=11.108 E(VDW )=24.530 E(ELEC)=49.058 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1496.889 E(kin)=7096.160 temperature=500.659 | | Etotal =-8593.049 grad(E)=35.372 E(BOND)=2235.902 E(ANGL)=2025.742 | | E(DIHE)=1545.021 E(IMPR)=234.893 E(VDW )=430.216 E(ELEC)=-15112.934 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=554.295 E(kin)=47.811 temperature=3.373 | | Etotal =545.837 grad(E)=0.708 E(BOND)=87.865 E(ANGL)=47.248 | | E(DIHE)=82.150 E(IMPR)=13.537 E(VDW )=134.399 E(ELEC)=313.977 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=9.035 | | 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 572231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1819.295 E(kin)=7096.196 temperature=500.662 | | Etotal =-8915.491 grad(E)=34.550 E(BOND)=2240.497 E(ANGL)=2009.260 | | E(DIHE)=1457.924 E(IMPR)=231.338 E(VDW )=336.494 E(ELEC)=-15233.281 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=30.334 | | 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)=-1818.464 E(kin)=7077.252 temperature=499.325 | | Etotal =-8895.716 grad(E)=35.157 E(BOND)=2205.266 E(ANGL)=2014.212 | | E(DIHE)=1472.666 E(IMPR)=245.095 E(VDW )=272.451 E(ELEC)=-15150.546 | | E(HARM)=0.000 E(CDIH)=16.834 E(NCS )=0.000 E(NOE )=28.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.011 E(kin)=49.199 temperature=3.471 | | Etotal =53.193 grad(E)=0.389 E(BOND)=49.047 E(ANGL)=41.455 | | E(DIHE)=8.748 E(IMPR)=13.380 E(VDW )=30.255 E(ELEC)=41.039 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1508.374 E(kin)=7095.484 temperature=500.611 | | Etotal =-8603.859 grad(E)=35.364 E(BOND)=2234.808 E(ANGL)=2025.331 | | E(DIHE)=1542.437 E(IMPR)=235.257 E(VDW )=424.581 E(ELEC)=-15114.277 | | E(HARM)=0.000 E(CDIH)=17.672 E(NCS )=0.000 E(NOE )=30.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=547.607 E(kin)=47.990 temperature=3.386 | | Etotal =539.030 grad(E)=0.700 E(BOND)=86.964 E(ANGL)=47.102 | | E(DIHE)=81.796 E(IMPR)=13.663 E(VDW )=135.306 E(ELEC)=308.496 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=8.913 | | 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 571808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1861.876 E(kin)=7037.773 temperature=496.540 | | Etotal =-8899.650 grad(E)=35.009 E(BOND)=2293.578 E(ANGL)=2009.717 | | E(DIHE)=1502.132 E(IMPR)=230.808 E(VDW )=237.867 E(ELEC)=-15223.372 | | E(HARM)=0.000 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=35.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.152 E(kin)=7091.057 temperature=500.299 | | Etotal =-8881.209 grad(E)=35.284 E(BOND)=2213.434 E(ANGL)=2024.121 | | E(DIHE)=1496.989 E(IMPR)=237.273 E(VDW )=270.326 E(ELEC)=-15164.393 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=27.303 | | 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)=40.674 E(kin)=59.178 temperature=4.175 | | Etotal =73.648 grad(E)=0.499 E(BOND)=48.338 E(ANGL)=38.593 | | E(DIHE)=12.906 E(IMPR)=5.606 E(VDW )=67.487 E(ELEC)=47.133 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1518.091 E(kin)=7095.332 temperature=500.601 | | Etotal =-8613.422 grad(E)=35.361 E(BOND)=2234.071 E(ANGL)=2025.289 | | E(DIHE)=1540.870 E(IMPR)=235.327 E(VDW )=419.262 E(ELEC)=-15116.006 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=30.228 | | 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 1450 steps ----------------------- | E(kin)+E(total)=540.586 E(kin)=48.425 temperature=3.417 | | Etotal =532.243 grad(E)=0.695 E(BOND)=86.010 E(ANGL)=46.835 | | E(DIHE)=80.836 E(IMPR)=13.471 E(VDW )=136.476 E(ELEC)=303.394 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=8.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1835.630 E(kin)=7075.514 temperature=499.202 | | Etotal =-8911.145 grad(E)=35.072 E(BOND)=2276.136 E(ANGL)=2000.156 | | E(DIHE)=1490.090 E(IMPR)=248.397 E(VDW )=274.260 E(ELEC)=-15231.902 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.265 E(kin)=7084.181 temperature=499.814 | | Etotal =-8926.447 grad(E)=35.318 E(BOND)=2222.684 E(ANGL)=1990.042 | | E(DIHE)=1502.149 E(IMPR)=231.979 E(VDW )=267.400 E(ELEC)=-15179.033 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=24.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.357 E(kin)=46.315 temperature=3.268 | | Etotal =53.787 grad(E)=0.329 E(BOND)=50.391 E(ANGL)=39.812 | | E(DIHE)=16.407 E(IMPR)=6.890 E(VDW )=22.166 E(ELEC)=35.423 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1528.896 E(kin)=7094.960 temperature=500.574 | | Etotal =-8623.857 grad(E)=35.360 E(BOND)=2233.692 E(ANGL)=2024.114 | | E(DIHE)=1539.579 E(IMPR)=235.215 E(VDW )=414.200 E(ELEC)=-15118.107 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=30.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=534.703 E(kin)=48.398 temperature=3.415 | | Etotal =526.397 grad(E)=0.686 E(BOND)=85.088 E(ANGL)=47.045 | | E(DIHE)=79.837 E(IMPR)=13.318 E(VDW )=136.983 E(ELEC)=298.579 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1804.558 E(kin)=7030.345 temperature=496.016 | | Etotal =-8834.904 grad(E)=35.853 E(BOND)=2266.859 E(ANGL)=2009.313 | | E(DIHE)=1483.079 E(IMPR)=214.553 E(VDW )=317.714 E(ELEC)=-15176.163 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=33.731 | | 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)=-1864.220 E(kin)=7084.448 temperature=499.833 | | Etotal =-8948.668 grad(E)=35.366 E(BOND)=2222.089 E(ANGL)=2004.395 | | E(DIHE)=1488.601 E(IMPR)=230.782 E(VDW )=226.267 E(ELEC)=-15164.420 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.100 E(kin)=49.183 temperature=3.470 | | Etotal =60.286 grad(E)=0.347 E(BOND)=41.080 E(ANGL)=36.709 | | E(DIHE)=7.887 E(IMPR)=13.481 E(VDW )=34.895 E(ELEC)=30.474 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1539.713 E(kin)=7094.621 temperature=500.550 | | Etotal =-8634.334 grad(E)=35.360 E(BOND)=2233.317 E(ANGL)=2023.478 | | E(DIHE)=1537.935 E(IMPR)=235.072 E(VDW )=408.138 E(ELEC)=-15119.600 | | E(HARM)=0.000 E(CDIH)=17.323 E(NCS )=0.000 E(NOE )=30.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=529.369 E(kin)=48.459 temperature=3.419 | | Etotal =521.120 grad(E)=0.677 E(BOND)=84.054 E(ANGL)=46.877 | | E(DIHE)=79.066 E(IMPR)=13.346 E(VDW )=138.928 E(ELEC)=293.889 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=8.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1800.720 E(kin)=7121.948 temperature=502.478 | | Etotal =-8922.667 grad(E)=35.408 E(BOND)=2243.155 E(ANGL)=2000.789 | | E(DIHE)=1464.731 E(IMPR)=238.465 E(VDW )=312.492 E(ELEC)=-15233.628 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=37.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.942 E(kin)=7088.384 temperature=500.110 | | Etotal =-8865.326 grad(E)=35.491 E(BOND)=2243.880 E(ANGL)=2022.369 | | E(DIHE)=1486.983 E(IMPR)=227.625 E(VDW )=274.481 E(ELEC)=-15165.048 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=28.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.871 E(kin)=31.820 temperature=2.245 | | Etotal =36.534 grad(E)=0.193 E(BOND)=48.698 E(ANGL)=33.194 | | E(DIHE)=15.806 E(IMPR)=5.414 E(VDW )=23.177 E(ELEC)=45.877 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1547.127 E(kin)=7094.426 temperature=500.537 | | Etotal =-8641.553 grad(E)=35.364 E(BOND)=2233.647 E(ANGL)=2023.443 | | E(DIHE)=1536.342 E(IMPR)=234.839 E(VDW )=403.961 E(ELEC)=-15121.021 | | E(HARM)=0.000 E(CDIH)=17.273 E(NCS )=0.000 E(NOE )=29.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=522.676 E(kin)=48.039 temperature=3.389 | | Etotal =514.525 grad(E)=0.668 E(BOND)=83.197 E(ANGL)=46.511 | | E(DIHE)=78.374 E(IMPR)=13.234 E(VDW )=138.764 E(ELEC)=289.482 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=8.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1843.272 E(kin)=7107.496 temperature=501.459 | | Etotal =-8950.769 grad(E)=35.069 E(BOND)=2209.891 E(ANGL)=1996.541 | | E(DIHE)=1476.427 E(IMPR)=221.178 E(VDW )=157.951 E(ELEC)=-15041.205 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=19.302 | | 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)=-1847.695 E(kin)=7090.428 temperature=500.255 | | Etotal =-8938.122 grad(E)=35.380 E(BOND)=2236.602 E(ANGL)=1989.747 | | E(DIHE)=1468.471 E(IMPR)=232.180 E(VDW )=238.713 E(ELEC)=-15151.361 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=31.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.630 E(kin)=35.748 temperature=2.522 | | Etotal =36.073 grad(E)=0.277 E(BOND)=43.968 E(ANGL)=31.421 | | E(DIHE)=10.733 E(IMPR)=5.720 E(VDW )=60.279 E(ELEC)=67.314 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=5.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1556.235 E(kin)=7094.305 temperature=500.528 | | Etotal =-8650.540 grad(E)=35.365 E(BOND)=2233.737 E(ANGL)=2022.422 | | E(DIHE)=1534.286 E(IMPR)=234.759 E(VDW )=398.953 E(ELEC)=-15121.940 | | E(HARM)=0.000 E(CDIH)=17.225 E(NCS )=0.000 E(NOE )=30.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=517.276 E(kin)=47.718 temperature=3.367 | | Etotal =509.252 grad(E)=0.659 E(BOND)=82.285 E(ANGL)=46.486 | | E(DIHE)=78.072 E(IMPR)=13.078 E(VDW )=139.944 E(ELEC)=285.351 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=8.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1829.375 E(kin)=7082.608 temperature=499.703 | | Etotal =-8911.983 grad(E)=35.170 E(BOND)=2210.566 E(ANGL)=1988.535 | | E(DIHE)=1476.564 E(IMPR)=226.213 E(VDW )=104.370 E(ELEC)=-14955.956 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=21.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.512 E(kin)=7084.843 temperature=499.861 | | Etotal =-8927.355 grad(E)=35.370 E(BOND)=2219.201 E(ANGL)=1965.724 | | E(DIHE)=1473.949 E(IMPR)=223.717 E(VDW )=143.946 E(ELEC)=-14997.896 | | E(HARM)=0.000 E(CDIH)=18.473 E(NCS )=0.000 E(NOE )=25.531 | | 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)=34.670 E(kin)=40.641 temperature=2.867 | | Etotal =50.837 grad(E)=0.223 E(BOND)=49.072 E(ANGL)=43.703 | | E(DIHE)=6.095 E(IMPR)=8.430 E(VDW )=16.154 E(ELEC)=40.821 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1564.655 E(kin)=7094.027 temperature=500.508 | | Etotal =-8658.681 grad(E)=35.365 E(BOND)=2233.309 E(ANGL)=2020.755 | | E(DIHE)=1532.511 E(IMPR)=234.434 E(VDW )=391.453 E(ELEC)=-15118.292 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=29.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=511.937 E(kin)=47.551 temperature=3.355 | | Etotal =503.958 grad(E)=0.651 E(BOND)=81.539 E(ANGL)=47.385 | | E(DIHE)=77.595 E(IMPR)=13.099 E(VDW )=144.473 E(ELEC)=281.990 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1928.173 E(kin)=7105.508 temperature=501.319 | | Etotal =-9033.681 grad(E)=35.583 E(BOND)=2193.681 E(ANGL)=1982.543 | | E(DIHE)=1489.152 E(IMPR)=228.607 E(VDW )=210.623 E(ELEC)=-15177.090 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=22.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.882 E(kin)=7101.020 temperature=501.002 | | Etotal =-8943.902 grad(E)=35.374 E(BOND)=2220.006 E(ANGL)=1982.145 | | E(DIHE)=1489.804 E(IMPR)=216.908 E(VDW )=150.092 E(ELEC)=-15043.111 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=25.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.155 E(kin)=33.543 temperature=2.367 | | Etotal =59.618 grad(E)=0.218 E(BOND)=50.388 E(ANGL)=28.686 | | E(DIHE)=10.301 E(IMPR)=6.303 E(VDW )=43.410 E(ELEC)=89.266 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1572.604 E(kin)=7094.226 temperature=500.523 | | Etotal =-8666.831 grad(E)=35.365 E(BOND)=2232.929 E(ANGL)=2019.652 | | E(DIHE)=1531.291 E(IMPR)=233.933 E(VDW )=384.557 E(ELEC)=-15116.144 | | E(HARM)=0.000 E(CDIH)=17.191 E(NCS )=0.000 E(NOE )=29.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=506.738 E(kin)=47.223 temperature=3.332 | | Etotal =499.076 grad(E)=0.643 E(BOND)=80.846 E(ANGL)=47.393 | | E(DIHE)=76.828 E(IMPR)=13.279 E(VDW )=148.144 E(ELEC)=278.623 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=8.471 | | 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 574657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1906.400 E(kin)=7102.058 temperature=501.075 | | Etotal =-9008.458 grad(E)=35.602 E(BOND)=2188.704 E(ANGL)=2017.080 | | E(DIHE)=1488.998 E(IMPR)=235.475 E(VDW )=291.498 E(ELEC)=-15266.379 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=20.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.815 E(kin)=7083.843 temperature=499.790 | | Etotal =-9008.658 grad(E)=35.336 E(BOND)=2207.452 E(ANGL)=1988.257 | | E(DIHE)=1480.481 E(IMPR)=234.031 E(VDW )=252.685 E(ELEC)=-15215.104 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.262 E(kin)=41.435 temperature=2.923 | | Etotal =57.101 grad(E)=0.284 E(BOND)=56.748 E(ANGL)=16.517 | | E(DIHE)=6.234 E(IMPR)=4.066 E(VDW )=30.985 E(ELEC)=49.422 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=2.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1582.388 E(kin)=7093.938 temperature=500.502 | | Etotal =-8676.326 grad(E)=35.364 E(BOND)=2232.222 E(ANGL)=2018.779 | | E(DIHE)=1529.879 E(IMPR)=233.936 E(VDW )=380.894 E(ELEC)=-15118.893 | | E(HARM)=0.000 E(CDIH)=17.195 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 1800 steps ----------------------- | E(kin)+E(total)=503.041 E(kin)=47.103 temperature=3.323 | | Etotal =495.383 grad(E)=0.635 E(BOND)=80.383 E(ANGL)=47.095 | | E(DIHE)=76.219 E(IMPR)=13.111 E(VDW )=147.761 E(ELEC)=275.331 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=8.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1880.191 E(kin)=7078.281 temperature=499.398 | | Etotal =-8958.472 grad(E)=35.532 E(BOND)=2232.019 E(ANGL)=1994.461 | | E(DIHE)=1459.666 E(IMPR)=221.826 E(VDW )=325.170 E(ELEC)=-15224.864 | | E(HARM)=0.000 E(CDIH)=16.234 E(NCS )=0.000 E(NOE )=17.016 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1945.628 E(kin)=7083.227 temperature=499.747 | | Etotal =-9028.855 grad(E)=35.359 E(BOND)=2212.812 E(ANGL)=1999.912 | | E(DIHE)=1478.469 E(IMPR)=231.958 E(VDW )=309.940 E(ELEC)=-15297.404 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=17.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.454 E(kin)=45.224 temperature=3.191 | | Etotal =51.319 grad(E)=0.261 E(BOND)=40.651 E(ANGL)=33.700 | | E(DIHE)=9.988 E(IMPR)=5.378 E(VDW )=24.614 E(ELEC)=38.610 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=2.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1592.205 E(kin)=7093.649 temperature=500.482 | | Etotal =-8685.854 grad(E)=35.364 E(BOND)=2231.697 E(ANGL)=2018.270 | | E(DIHE)=1528.490 E(IMPR)=233.882 E(VDW )=378.976 E(ELEC)=-15123.717 | | E(HARM)=0.000 E(CDIH)=17.204 E(NCS )=0.000 E(NOE )=29.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=499.696 E(kin)=47.085 temperature=3.322 | | Etotal =492.048 grad(E)=0.628 E(BOND)=79.633 E(ANGL)=46.883 | | E(DIHE)=75.661 E(IMPR)=12.967 E(VDW )=146.260 E(ELEC)=273.197 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1840.705 E(kin)=7076.264 temperature=499.255 | | Etotal =-8916.969 grad(E)=35.407 E(BOND)=2190.406 E(ANGL)=2036.180 | | E(DIHE)=1457.675 E(IMPR)=247.781 E(VDW )=203.433 E(ELEC)=-15112.305 | | E(HARM)=0.000 E(CDIH)=22.021 E(NCS )=0.000 E(NOE )=37.838 | | 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)=-1929.639 E(kin)=7080.898 temperature=499.582 | | Etotal =-9010.537 grad(E)=35.385 E(BOND)=2220.591 E(ANGL)=1982.242 | | E(DIHE)=1462.821 E(IMPR)=229.106 E(VDW )=231.037 E(ELEC)=-15180.221 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=28.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.404 E(kin)=46.423 temperature=3.275 | | Etotal =65.891 grad(E)=0.335 E(BOND)=54.095 E(ANGL)=45.606 | | E(DIHE)=5.746 E(IMPR)=13.885 E(VDW )=31.641 E(ELEC)=52.181 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1601.085 E(kin)=7093.313 temperature=500.458 | | Etotal =-8694.398 grad(E)=35.365 E(BOND)=2231.405 E(ANGL)=2017.321 | | E(DIHE)=1526.762 E(IMPR)=233.757 E(VDW )=375.083 E(ELEC)=-15125.204 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=29.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=496.068 E(kin)=47.112 temperature=3.324 | | Etotal =488.421 grad(E)=0.622 E(BOND)=79.087 E(ANGL)=47.203 | | E(DIHE)=75.401 E(IMPR)=13.014 E(VDW )=146.343 E(ELEC)=269.862 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2007.138 E(kin)=7162.941 temperature=505.371 | | Etotal =-9170.080 grad(E)=34.880 E(BOND)=2155.755 E(ANGL)=1925.653 | | E(DIHE)=1427.428 E(IMPR)=235.466 E(VDW )=291.139 E(ELEC)=-15247.672 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.595 E(kin)=7108.805 temperature=501.551 | | Etotal =-8998.400 grad(E)=35.413 E(BOND)=2232.974 E(ANGL)=1979.815 | | E(DIHE)=1445.253 E(IMPR)=233.375 E(VDW )=265.822 E(ELEC)=-15201.765 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=29.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.313 E(kin)=54.426 temperature=3.840 | | Etotal =74.799 grad(E)=0.313 E(BOND)=52.445 E(ANGL)=47.623 | | E(DIHE)=8.240 E(IMPR)=3.982 E(VDW )=38.904 E(ELEC)=63.360 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1608.483 E(kin)=7093.710 temperature=500.486 | | Etotal =-8702.193 grad(E)=35.366 E(BOND)=2231.445 E(ANGL)=2016.360 | | E(DIHE)=1524.672 E(IMPR)=233.747 E(VDW )=372.282 E(ELEC)=-15127.167 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=29.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=491.832 E(kin)=47.377 temperature=3.343 | | Etotal =484.655 grad(E)=0.616 E(BOND)=78.517 E(ANGL)=47.585 | | E(DIHE)=75.546 E(IMPR)=12.862 E(VDW )=145.617 E(ELEC)=266.848 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=8.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1888.517 E(kin)=7050.998 temperature=497.473 | | Etotal =-8939.515 grad(E)=35.503 E(BOND)=2150.214 E(ANGL)=2080.807 | | E(DIHE)=1469.241 E(IMPR)=228.533 E(VDW )=277.000 E(ELEC)=-15193.959 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=32.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.024 E(kin)=7071.130 temperature=498.893 | | Etotal =-8992.154 grad(E)=35.365 E(BOND)=2224.367 E(ANGL)=2011.337 | | E(DIHE)=1453.592 E(IMPR)=230.013 E(VDW )=313.656 E(ELEC)=-15273.083 | | E(HARM)=0.000 E(CDIH)=18.619 E(NCS )=0.000 E(NOE )=29.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.239 E(kin)=55.340 temperature=3.904 | | Etotal =58.914 grad(E)=0.391 E(BOND)=49.913 E(ANGL)=33.150 | | E(DIHE)=9.342 E(IMPR)=7.049 E(VDW )=27.421 E(ELEC)=39.982 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1616.296 E(kin)=7093.146 temperature=500.446 | | Etotal =-8709.442 grad(E)=35.366 E(BOND)=2231.268 E(ANGL)=2016.234 | | E(DIHE)=1522.895 E(IMPR)=233.654 E(VDW )=370.816 E(ELEC)=-15130.815 | | E(HARM)=0.000 E(CDIH)=17.194 E(NCS )=0.000 E(NOE )=29.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=488.132 E(kin)=47.723 temperature=3.367 | | Etotal =480.785 grad(E)=0.612 E(BOND)=77.938 E(ANGL)=47.284 | | E(DIHE)=75.431 E(IMPR)=12.762 E(VDW )=144.141 E(ELEC)=264.550 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.278 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4755 SELRPN: 0 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.02443 -0.01905 0.01137 ang. mom. [amu A/ps] :-214732.98638 215689.62975 60148.67995 kin. ener. [Kcal/mol] : 0.30943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 12475 exclusions, 4287 interactions(1-4) and 8188 GB exclusions NBONDS: found 576875 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)=-697.965 E(kin)=7153.268 temperature=504.688 | | Etotal =-7851.233 grad(E)=34.983 E(BOND)=2106.228 E(ANGL)=2142.168 | | E(DIHE)=2448.735 E(IMPR)=319.946 E(VDW )=277.000 E(ELEC)=-15193.959 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=32.056 | | 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 576809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-851.315 E(kin)=7188.840 temperature=507.198 | | Etotal =-8040.155 grad(E)=35.186 E(BOND)=2189.815 E(ANGL)=2086.673 | | E(DIHE)=2298.588 E(IMPR)=292.935 E(VDW )=287.964 E(ELEC)=-15239.259 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=26.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-789.913 E(kin)=7108.112 temperature=501.502 | | Etotal =-7898.024 grad(E)=35.883 E(BOND)=2280.576 E(ANGL)=2060.345 | | E(DIHE)=2348.645 E(IMPR)=297.054 E(VDW )=289.639 E(ELEC)=-15218.877 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=27.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.713 E(kin)=51.861 temperature=3.659 | | Etotal =66.566 grad(E)=0.411 E(BOND)=46.606 E(ANGL)=45.626 | | E(DIHE)=38.660 E(IMPR)=8.565 E(VDW )=29.599 E(ELEC)=45.159 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-877.696 E(kin)=7098.984 temperature=500.858 | | Etotal =-7976.680 grad(E)=35.517 E(BOND)=2165.446 E(ANGL)=2049.794 | | E(DIHE)=2276.185 E(IMPR)=269.815 E(VDW )=280.396 E(ELEC)=-15069.763 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=32.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-877.934 E(kin)=7088.653 temperature=500.129 | | Etotal =-7966.587 grad(E)=35.735 E(BOND)=2269.340 E(ANGL)=2046.255 | | E(DIHE)=2298.952 E(IMPR)=270.310 E(VDW )=264.153 E(ELEC)=-15169.317 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=38.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.387 E(kin)=59.592 temperature=4.204 | | Etotal =66.394 grad(E)=0.551 E(BOND)=49.163 E(ANGL)=50.615 | | E(DIHE)=7.977 E(IMPR)=9.521 E(VDW )=27.074 E(ELEC)=62.023 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-833.923 E(kin)=7098.382 temperature=500.816 | | Etotal =-7932.306 grad(E)=35.809 E(BOND)=2274.958 E(ANGL)=2053.300 | | E(DIHE)=2323.798 E(IMPR)=283.682 E(VDW )=276.896 E(ELEC)=-15194.097 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.758 E(kin)=56.701 temperature=4.000 | | Etotal =74.799 grad(E)=0.491 E(BOND)=48.230 E(ANGL)=48.697 | | E(DIHE)=37.370 E(IMPR)=16.150 E(VDW )=31.096 E(ELEC)=59.642 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=8.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-948.046 E(kin)=7099.282 temperature=500.879 | | Etotal =-8047.328 grad(E)=35.533 E(BOND)=2230.425 E(ANGL)=2018.829 | | E(DIHE)=2293.159 E(IMPR)=267.574 E(VDW )=215.388 E(ELEC)=-15116.959 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=30.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-893.662 E(kin)=7096.132 temperature=500.657 | | Etotal =-7989.795 grad(E)=35.694 E(BOND)=2255.140 E(ANGL)=2033.648 | | E(DIHE)=2284.973 E(IMPR)=261.790 E(VDW )=220.541 E(ELEC)=-15088.261 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=26.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.384 E(kin)=53.443 temperature=3.771 | | Etotal =60.443 grad(E)=0.368 E(BOND)=45.322 E(ANGL)=51.650 | | E(DIHE)=13.306 E(IMPR)=7.911 E(VDW )=23.869 E(ELEC)=25.145 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-853.836 E(kin)=7097.632 temperature=500.763 | | Etotal =-7951.469 grad(E)=35.771 E(BOND)=2268.352 E(ANGL)=2046.749 | | E(DIHE)=2310.856 E(IMPR)=276.385 E(VDW )=258.111 E(ELEC)=-15158.818 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=30.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=58.671 E(kin)=55.647 temperature=3.926 | | Etotal =75.380 grad(E)=0.457 E(BOND)=48.194 E(ANGL)=50.557 | | E(DIHE)=36.400 E(IMPR)=17.356 E(VDW )=39.246 E(ELEC)=71.214 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=7.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-950.558 E(kin)=7006.954 temperature=494.365 | | Etotal =-7957.512 grad(E)=35.959 E(BOND)=2305.275 E(ANGL)=2012.432 | | E(DIHE)=2291.451 E(IMPR)=262.834 E(VDW )=270.154 E(ELEC)=-15130.694 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-925.996 E(kin)=7086.916 temperature=500.007 | | Etotal =-8012.913 grad(E)=35.580 E(BOND)=2236.392 E(ANGL)=2022.461 | | E(DIHE)=2294.734 E(IMPR)=266.821 E(VDW )=249.075 E(ELEC)=-15127.954 | | E(HARM)=0.000 E(CDIH)=16.979 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.959 E(kin)=53.454 temperature=3.771 | | Etotal =58.080 grad(E)=0.524 E(BOND)=55.487 E(ANGL)=39.014 | | E(DIHE)=9.561 E(IMPR)=5.872 E(VDW )=28.834 E(ELEC)=35.187 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=9.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-871.876 E(kin)=7094.953 temperature=500.574 | | Etotal =-7966.830 grad(E)=35.723 E(BOND)=2260.362 E(ANGL)=2040.677 | | E(DIHE)=2306.826 E(IMPR)=273.994 E(VDW )=255.852 E(ELEC)=-15151.102 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=30.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=60.056 E(kin)=55.302 temperature=3.902 | | Etotal =76.242 grad(E)=0.482 E(BOND)=51.993 E(ANGL)=49.073 | | E(DIHE)=32.639 E(IMPR)=15.865 E(VDW )=37.126 E(ELEC)=65.511 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=8.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.03054 0.08049 -0.04875 ang. mom. [amu A/ps] : 35560.19167-211635.73782 71889.39241 kin. ener. [Kcal/mol] : 2.78089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-1218.769 E(kin)=6622.342 temperature=467.229 | | Etotal =-7841.111 grad(E)=35.444 E(BOND)=2259.871 E(ANGL)=2069.103 | | E(DIHE)=2291.451 E(IMPR)=367.967 E(VDW )=270.154 E(ELEC)=-15130.694 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1529.358 E(kin)=6753.553 temperature=476.487 | | Etotal =-8282.911 grad(E)=34.737 E(BOND)=2151.447 E(ANGL)=1958.054 | | E(DIHE)=2273.493 E(IMPR)=303.180 E(VDW )=288.441 E(ELEC)=-15304.512 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=32.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1396.662 E(kin)=6772.557 temperature=477.828 | | Etotal =-8169.219 grad(E)=34.778 E(BOND)=2179.004 E(ANGL)=1965.765 | | E(DIHE)=2284.088 E(IMPR)=326.926 E(VDW )=221.373 E(ELEC)=-15187.180 | | E(HARM)=0.000 E(CDIH)=16.196 E(NCS )=0.000 E(NOE )=24.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.810 E(kin)=34.232 temperature=2.415 | | Etotal =106.622 grad(E)=0.232 E(BOND)=31.875 E(ANGL)=37.268 | | E(DIHE)=9.394 E(IMPR)=20.776 E(VDW )=37.237 E(ELEC)=75.218 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1642.514 E(kin)=6779.919 temperature=478.347 | | Etotal =-8422.433 grad(E)=34.243 E(BOND)=2132.585 E(ANGL)=1888.973 | | E(DIHE)=2263.744 E(IMPR)=295.916 E(VDW )=221.939 E(ELEC)=-15268.969 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=30.993 | | 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)=-1608.749 E(kin)=6746.018 temperature=475.955 | | Etotal =-8354.766 grad(E)=34.563 E(BOND)=2166.449 E(ANGL)=1918.665 | | E(DIHE)=2285.805 E(IMPR)=298.081 E(VDW )=238.755 E(ELEC)=-15307.149 | | E(HARM)=0.000 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=27.228 | | 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)=30.101 E(kin)=41.716 temperature=2.943 | | Etotal =43.008 grad(E)=0.247 E(BOND)=25.335 E(ANGL)=28.279 | | E(DIHE)=14.532 E(IMPR)=8.904 E(VDW )=16.392 E(ELEC)=22.221 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1502.705 E(kin)=6759.287 temperature=476.891 | | Etotal =-8261.993 grad(E)=34.670 E(BOND)=2172.726 E(ANGL)=1942.215 | | E(DIHE)=2284.946 E(IMPR)=312.503 E(VDW )=230.064 E(ELEC)=-15247.165 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=25.919 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.813 E(kin)=40.399 temperature=2.850 | | Etotal =123.353 grad(E)=0.263 E(BOND)=29.468 E(ANGL)=40.607 | | E(DIHE)=12.266 E(IMPR)=21.528 E(VDW )=30.053 E(ELEC)=81.694 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1688.386 E(kin)=6697.736 temperature=472.549 | | Etotal =-8386.122 grad(E)=34.418 E(BOND)=2189.858 E(ANGL)=1889.626 | | E(DIHE)=2285.792 E(IMPR)=321.437 E(VDW )=285.586 E(ELEC)=-15398.228 | | E(HARM)=0.000 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.989 E(kin)=6737.191 temperature=475.332 | | Etotal =-8365.180 grad(E)=34.552 E(BOND)=2164.204 E(ANGL)=1927.024 | | E(DIHE)=2283.972 E(IMPR)=299.785 E(VDW )=234.706 E(ELEC)=-15320.539 | | E(HARM)=0.000 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=31.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.289 E(kin)=30.932 temperature=2.182 | | Etotal =41.037 grad(E)=0.182 E(BOND)=28.670 E(ANGL)=30.025 | | E(DIHE)=11.851 E(IMPR)=9.321 E(VDW )=24.850 E(ELEC)=32.829 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1544.467 E(kin)=6751.922 temperature=476.372 | | Etotal =-8296.388 grad(E)=34.631 E(BOND)=2169.885 E(ANGL)=1937.151 | | E(DIHE)=2284.621 E(IMPR)=308.264 E(VDW )=231.611 E(ELEC)=-15271.623 | | E(HARM)=0.000 E(CDIH)=15.954 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 150 steps ----------------------- | E(kin)+E(total)=125.639 E(kin)=38.929 temperature=2.747 | | Etotal =114.330 grad(E)=0.245 E(BOND)=29.479 E(ANGL)=38.093 | | E(DIHE)=12.138 E(IMPR)=19.336 E(VDW )=28.509 E(ELEC)=77.491 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1676.475 E(kin)=6729.493 temperature=474.789 | | Etotal =-8405.968 grad(E)=34.485 E(BOND)=2161.785 E(ANGL)=1888.602 | | E(DIHE)=2288.687 E(IMPR)=309.906 E(VDW )=237.392 E(ELEC)=-15337.604 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=31.845 | | 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)=-1665.722 E(kin)=6731.228 temperature=474.912 | | Etotal =-8396.950 grad(E)=34.536 E(BOND)=2161.787 E(ANGL)=1910.413 | | E(DIHE)=2276.590 E(IMPR)=304.678 E(VDW )=291.081 E(ELEC)=-15379.931 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.153 E(kin)=37.995 temperature=2.681 | | Etotal =38.058 grad(E)=0.152 E(BOND)=31.622 E(ANGL)=37.780 | | E(DIHE)=6.909 E(IMPR)=7.093 E(VDW )=50.973 E(ELEC)=61.666 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=7.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1574.780 E(kin)=6746.748 temperature=476.007 | | Etotal =-8321.529 grad(E)=34.607 E(BOND)=2167.861 E(ANGL)=1930.467 | | E(DIHE)=2282.613 E(IMPR)=307.368 E(VDW )=246.479 E(ELEC)=-15298.700 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.116 E(kin)=39.722 temperature=2.803 | | Etotal =109.826 grad(E)=0.229 E(BOND)=30.233 E(ANGL)=39.739 | | E(DIHE)=11.598 E(IMPR)=17.187 E(VDW )=43.843 E(ELEC)=87.486 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=6.022 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01413 0.01647 0.01656 ang. mom. [amu A/ps] : 84142.56178 -55039.97336 83774.30094 kin. ener. [Kcal/mol] : 0.21174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-1911.289 E(kin)=6361.672 temperature=448.838 | | Etotal =-8272.961 grad(E)=34.054 E(BOND)=2118.971 E(ANGL)=1940.462 | | E(DIHE)=2288.687 E(IMPR)=433.868 E(VDW )=237.392 E(ELEC)=-15337.604 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=31.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2318.159 E(kin)=6394.930 temperature=451.185 | | Etotal =-8713.090 grad(E)=33.922 E(BOND)=2077.622 E(ANGL)=1813.610 | | E(DIHE)=2272.031 E(IMPR)=346.205 E(VDW )=189.799 E(ELEC)=-15457.649 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=33.088 | | 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)=-2157.589 E(kin)=6430.612 temperature=453.702 | | Etotal =-8588.201 grad(E)=33.846 E(BOND)=2080.990 E(ANGL)=1831.129 | | E(DIHE)=2289.783 E(IMPR)=354.779 E(VDW )=257.990 E(ELEC)=-15444.256 | | E(HARM)=0.000 E(CDIH)=14.356 E(NCS )=0.000 E(NOE )=27.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.665 E(kin)=44.475 temperature=3.138 | | Etotal =101.785 grad(E)=0.246 E(BOND)=34.250 E(ANGL)=44.382 | | E(DIHE)=7.986 E(IMPR)=23.146 E(VDW )=25.619 E(ELEC)=47.688 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=4.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2250.015 E(kin)=6472.056 temperature=456.626 | | Etotal =-8722.072 grad(E)=33.675 E(BOND)=2100.889 E(ANGL)=1827.606 | | E(DIHE)=2269.908 E(IMPR)=332.956 E(VDW )=322.087 E(ELEC)=-15618.140 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=23.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.871 E(kin)=6370.451 temperature=449.458 | | Etotal =-8621.322 grad(E)=33.744 E(BOND)=2066.175 E(ANGL)=1840.680 | | E(DIHE)=2277.297 E(IMPR)=330.776 E(VDW )=219.302 E(ELEC)=-15397.935 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.453 E(kin)=51.298 temperature=3.619 | | Etotal =67.558 grad(E)=0.299 E(BOND)=30.929 E(ANGL)=27.103 | | E(DIHE)=5.605 E(IMPR)=10.393 E(VDW )=60.789 E(ELEC)=80.655 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=3.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2204.230 E(kin)=6400.531 temperature=451.580 | | Etotal =-8604.761 grad(E)=33.795 E(BOND)=2073.582 E(ANGL)=1835.904 | | E(DIHE)=2283.540 E(IMPR)=342.777 E(VDW )=238.646 E(ELEC)=-15421.096 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=27.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.831 E(kin)=56.653 temperature=3.997 | | Etotal =87.957 grad(E)=0.279 E(BOND)=33.462 E(ANGL)=37.080 | | E(DIHE)=9.304 E(IMPR)=21.585 E(VDW )=50.498 E(ELEC)=70.186 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=3.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2440.796 E(kin)=6366.061 temperature=449.148 | | Etotal =-8806.857 grad(E)=33.840 E(BOND)=2092.723 E(ANGL)=1832.291 | | E(DIHE)=2277.706 E(IMPR)=277.621 E(VDW )=340.052 E(ELEC)=-15662.712 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.129 E(kin)=6398.961 temperature=451.469 | | Etotal =-8771.090 grad(E)=33.628 E(BOND)=2075.760 E(ANGL)=1828.740 | | E(DIHE)=2282.219 E(IMPR)=310.197 E(VDW )=342.988 E(ELEC)=-15655.500 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=28.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.246 E(kin)=37.043 temperature=2.614 | | Etotal =50.655 grad(E)=0.176 E(BOND)=29.522 E(ANGL)=34.520 | | E(DIHE)=14.096 E(IMPR)=12.056 E(VDW )=19.430 E(ELEC)=30.057 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=3.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2260.196 E(kin)=6400.008 temperature=451.543 | | Etotal =-8660.204 grad(E)=33.739 E(BOND)=2074.308 E(ANGL)=1833.516 | | E(DIHE)=2283.100 E(IMPR)=331.917 E(VDW )=273.427 E(ELEC)=-15499.230 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=27.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.700 E(kin)=50.967 temperature=3.596 | | Etotal =110.276 grad(E)=0.261 E(BOND)=32.218 E(ANGL)=36.404 | | E(DIHE)=11.150 E(IMPR)=24.391 E(VDW )=65.155 E(ELEC)=125.679 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2481.603 E(kin)=6365.978 temperature=449.142 | | Etotal =-8847.582 grad(E)=33.552 E(BOND)=2060.600 E(ANGL)=1789.375 | | E(DIHE)=2284.381 E(IMPR)=303.643 E(VDW )=375.650 E(ELEC)=-15696.160 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2477.622 E(kin)=6383.353 temperature=450.368 | | Etotal =-8860.975 grad(E)=33.465 E(BOND)=2058.762 E(ANGL)=1775.447 | | E(DIHE)=2281.838 E(IMPR)=309.512 E(VDW )=317.869 E(ELEC)=-15639.818 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=20.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.292 E(kin)=47.046 temperature=3.319 | | Etotal =47.110 grad(E)=0.221 E(BOND)=37.262 E(ANGL)=20.952 | | E(DIHE)=8.156 E(IMPR)=15.679 E(VDW )=24.102 E(ELEC)=47.341 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2314.553 E(kin)=6395.844 temperature=451.249 | | Etotal =-8710.397 grad(E)=33.670 E(BOND)=2070.422 E(ANGL)=1818.999 | | E(DIHE)=2282.784 E(IMPR)=326.316 E(VDW )=284.537 E(ELEC)=-15534.377 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=25.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.924 E(kin)=50.533 temperature=3.565 | | Etotal =131.276 grad(E)=0.279 E(BOND)=34.219 E(ANGL)=41.665 | | E(DIHE)=10.497 E(IMPR)=24.531 E(VDW )=60.823 E(ELEC)=126.936 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.06532 0.04704 -0.03028 ang. mom. [amu A/ps] : 260551.79041 52196.41541 193444.35752 kin. ener. [Kcal/mol] : 2.10151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-2682.089 E(kin)=6036.729 temperature=425.912 | | Etotal =-8718.818 grad(E)=33.200 E(BOND)=2018.927 E(ANGL)=1838.354 | | E(DIHE)=2284.381 E(IMPR)=425.100 E(VDW )=375.650 E(ELEC)=-15696.160 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3078.842 E(kin)=5963.071 temperature=420.716 | | Etotal =-9041.913 grad(E)=32.547 E(BOND)=2000.779 E(ANGL)=1727.911 | | E(DIHE)=2270.174 E(IMPR)=329.707 E(VDW )=253.461 E(ELEC)=-15673.097 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=32.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2897.204 E(kin)=6071.196 temperature=428.344 | | Etotal =-8968.401 grad(E)=32.667 E(BOND)=1996.719 E(ANGL)=1744.277 | | E(DIHE)=2273.877 E(IMPR)=351.678 E(VDW )=309.691 E(ELEC)=-15686.260 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=25.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.198 E(kin)=48.833 temperature=3.445 | | Etotal =106.468 grad(E)=0.262 E(BOND)=41.808 E(ANGL)=24.657 | | E(DIHE)=10.467 E(IMPR)=23.558 E(VDW )=34.709 E(ELEC)=19.939 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=2.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3150.294 E(kin)=6024.461 temperature=425.047 | | Etotal =-9174.755 grad(E)=32.431 E(BOND)=1986.804 E(ANGL)=1717.374 | | E(DIHE)=2278.759 E(IMPR)=331.897 E(VDW )=378.646 E(ELEC)=-15897.044 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=19.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3059.866 E(kin)=6033.318 temperature=425.672 | | Etotal =-9093.184 grad(E)=32.433 E(BOND)=1981.480 E(ANGL)=1738.085 | | E(DIHE)=2276.095 E(IMPR)=323.660 E(VDW )=316.877 E(ELEC)=-15767.333 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=21.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.211 E(kin)=45.096 temperature=3.182 | | Etotal =60.746 grad(E)=0.249 E(BOND)=35.791 E(ANGL)=27.790 | | E(DIHE)=10.877 E(IMPR)=11.717 E(VDW )=44.079 E(ELEC)=79.514 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2978.535 E(kin)=6052.257 temperature=427.008 | | Etotal =-9030.792 grad(E)=32.550 E(BOND)=1989.099 E(ANGL)=1741.181 | | E(DIHE)=2274.986 E(IMPR)=337.669 E(VDW )=313.284 E(ELEC)=-15726.797 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=23.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.960 E(kin)=50.674 temperature=3.575 | | Etotal =106.797 grad(E)=0.282 E(BOND)=39.655 E(ANGL)=26.452 | | E(DIHE)=10.732 E(IMPR)=23.289 E(VDW )=39.834 E(ELEC)=70.733 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3263.092 E(kin)=5999.597 temperature=423.293 | | Etotal =-9262.689 grad(E)=32.401 E(BOND)=1952.535 E(ANGL)=1661.925 | | E(DIHE)=2261.496 E(IMPR)=314.380 E(VDW )=494.331 E(ELEC)=-15975.727 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=21.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3236.927 E(kin)=6037.724 temperature=425.983 | | Etotal =-9274.651 grad(E)=32.210 E(BOND)=1965.487 E(ANGL)=1697.075 | | E(DIHE)=2268.920 E(IMPR)=310.760 E(VDW )=411.696 E(ELEC)=-15965.963 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=23.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.388 E(kin)=40.025 temperature=2.824 | | Etotal =51.428 grad(E)=0.208 E(BOND)=32.005 E(ANGL)=27.796 | | E(DIHE)=8.497 E(IMPR)=10.909 E(VDW )=65.265 E(ELEC)=68.923 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=3.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3064.666 E(kin)=6047.413 temperature=426.666 | | Etotal =-9112.078 grad(E)=32.437 E(BOND)=1981.229 E(ANGL)=1726.479 | | E(DIHE)=2272.964 E(IMPR)=328.699 E(VDW )=346.088 E(ELEC)=-15806.519 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=23.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.703 E(kin)=47.883 temperature=3.378 | | Etotal =147.310 grad(E)=0.305 E(BOND)=38.906 E(ANGL)=34.005 | | E(DIHE)=10.441 E(IMPR)=23.710 E(VDW )=68.043 E(ELEC)=132.778 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=4.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3264.214 E(kin)=6033.920 temperature=425.714 | | Etotal =-9298.134 grad(E)=32.085 E(BOND)=1940.456 E(ANGL)=1704.994 | | E(DIHE)=2287.284 E(IMPR)=320.187 E(VDW )=341.130 E(ELEC)=-15926.168 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=20.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3246.643 E(kin)=6024.530 temperature=425.052 | | Etotal =-9271.173 grad(E)=32.171 E(BOND)=1960.931 E(ANGL)=1683.393 | | E(DIHE)=2281.919 E(IMPR)=333.494 E(VDW )=376.197 E(ELEC)=-15943.915 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=21.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.847 E(kin)=34.336 temperature=2.423 | | Etotal =37.497 grad(E)=0.265 E(BOND)=25.973 E(ANGL)=20.000 | | E(DIHE)=10.226 E(IMPR)=11.335 E(VDW )=39.129 E(ELEC)=17.750 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3110.160 E(kin)=6041.692 temperature=426.263 | | Etotal =-9151.852 grad(E)=32.370 E(BOND)=1976.154 E(ANGL)=1715.708 | | E(DIHE)=2275.203 E(IMPR)=329.898 E(VDW )=353.615 E(ELEC)=-15840.868 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.406 E(kin)=45.962 temperature=3.243 | | Etotal =146.193 grad(E)=0.317 E(BOND)=37.164 E(ANGL)=36.267 | | E(DIHE)=11.088 E(IMPR)=21.402 E(VDW )=63.444 E(ELEC)=129.773 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01875 -0.01730 0.00185 ang. mom. [amu A/ps] : 211230.37191-128299.19745 54418.63309 kin. ener. [Kcal/mol] : 0.18589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-3438.405 E(kin)=5716.737 temperature=403.336 | | Etotal =-9155.142 grad(E)=31.851 E(BOND)=1904.052 E(ANGL)=1756.315 | | E(DIHE)=2287.284 E(IMPR)=448.261 E(VDW )=341.130 E(ELEC)=-15926.168 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=20.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3964.288 E(kin)=5656.497 temperature=399.086 | | Etotal =-9620.785 grad(E)=31.292 E(BOND)=1892.755 E(ANGL)=1594.127 | | E(DIHE)=2273.687 E(IMPR)=342.888 E(VDW )=332.363 E(ELEC)=-16097.295 | | E(HARM)=0.000 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=20.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.365 E(kin)=5732.852 temperature=404.473 | | Etotal =-9485.218 grad(E)=31.256 E(BOND)=1892.917 E(ANGL)=1622.237 | | E(DIHE)=2281.137 E(IMPR)=361.766 E(VDW )=346.603 E(ELEC)=-16029.778 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=25.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.116 E(kin)=36.338 temperature=2.564 | | Etotal =143.953 grad(E)=0.235 E(BOND)=32.948 E(ANGL)=37.654 | | E(DIHE)=7.472 E(IMPR)=29.957 E(VDW )=9.039 E(ELEC)=70.851 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4118.084 E(kin)=5676.128 temperature=400.471 | | Etotal =-9794.211 grad(E)=30.707 E(BOND)=1862.603 E(ANGL)=1541.878 | | E(DIHE)=2279.937 E(IMPR)=313.996 E(VDW )=428.108 E(ELEC)=-16254.031 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=25.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4006.035 E(kin)=5688.437 temperature=401.339 | | Etotal =-9694.472 grad(E)=30.929 E(BOND)=1870.083 E(ANGL)=1576.139 | | E(DIHE)=2268.968 E(IMPR)=323.762 E(VDW )=415.608 E(ELEC)=-16187.476 | | E(HARM)=0.000 E(CDIH)=13.027 E(NCS )=0.000 E(NOE )=25.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.933 E(kin)=42.280 temperature=2.983 | | Etotal =76.948 grad(E)=0.199 E(BOND)=27.636 E(ANGL)=23.360 | | E(DIHE)=8.511 E(IMPR)=8.537 E(VDW )=34.663 E(ELEC)=65.163 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3879.200 E(kin)=5710.645 temperature=402.906 | | Etotal =-9589.845 grad(E)=31.092 E(BOND)=1881.500 E(ANGL)=1599.188 | | E(DIHE)=2275.053 E(IMPR)=342.764 E(VDW )=381.106 E(ELEC)=-16108.627 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.100 E(kin)=45.246 temperature=3.192 | | Etotal =155.784 grad(E)=0.273 E(BOND)=32.481 E(ANGL)=38.897 | | E(DIHE)=10.058 E(IMPR)=29.090 E(VDW )=42.802 E(ELEC)=104.164 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4034.803 E(kin)=5654.035 temperature=398.912 | | Etotal =-9688.839 grad(E)=30.966 E(BOND)=1900.045 E(ANGL)=1547.472 | | E(DIHE)=2289.514 E(IMPR)=318.415 E(VDW )=446.717 E(ELEC)=-16230.727 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=24.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4072.240 E(kin)=5659.136 temperature=399.272 | | Etotal =-9731.377 grad(E)=30.819 E(BOND)=1873.436 E(ANGL)=1560.151 | | E(DIHE)=2282.613 E(IMPR)=325.043 E(VDW )=457.641 E(ELEC)=-16269.709 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=25.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.447 E(kin)=29.735 temperature=2.098 | | Etotal =30.798 grad(E)=0.152 E(BOND)=27.285 E(ANGL)=21.863 | | E(DIHE)=10.388 E(IMPR)=12.009 E(VDW )=23.365 E(ELEC)=20.935 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3943.547 E(kin)=5693.475 temperature=401.695 | | Etotal =-9637.022 grad(E)=31.001 E(BOND)=1878.812 E(ANGL)=1586.176 | | E(DIHE)=2277.573 E(IMPR)=336.857 E(VDW )=406.618 E(ELEC)=-16162.321 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=25.249 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.532 E(kin)=47.425 temperature=3.346 | | Etotal =144.730 grad(E)=0.272 E(BOND)=31.080 E(ANGL)=38.815 | | E(DIHE)=10.775 E(IMPR)=26.115 E(VDW )=52.010 E(ELEC)=114.655 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4113.304 E(kin)=5724.249 temperature=403.866 | | Etotal =-9837.553 grad(E)=30.566 E(BOND)=1809.855 E(ANGL)=1524.572 | | E(DIHE)=2265.274 E(IMPR)=336.056 E(VDW )=367.100 E(ELEC)=-16198.532 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=39.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4079.454 E(kin)=5680.193 temperature=400.758 | | Etotal =-9759.647 grad(E)=30.814 E(BOND)=1869.780 E(ANGL)=1554.119 | | E(DIHE)=2279.038 E(IMPR)=325.841 E(VDW )=426.279 E(ELEC)=-16261.407 | | E(HARM)=0.000 E(CDIH)=17.518 E(NCS )=0.000 E(NOE )=29.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.878 E(kin)=33.857 temperature=2.389 | | Etotal =39.715 grad(E)=0.233 E(BOND)=28.053 E(ANGL)=26.800 | | E(DIHE)=6.698 E(IMPR)=9.577 E(VDW )=23.612 E(ELEC)=26.223 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3977.524 E(kin)=5690.155 temperature=401.460 | | Etotal =-9667.678 grad(E)=30.954 E(BOND)=1876.554 E(ANGL)=1578.161 | | E(DIHE)=2277.939 E(IMPR)=334.103 E(VDW )=411.533 E(ELEC)=-16187.093 | | E(HARM)=0.000 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=26.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.464 E(kin)=44.794 temperature=3.160 | | Etotal =137.564 grad(E)=0.275 E(BOND)=30.602 E(ANGL)=38.759 | | E(DIHE)=9.935 E(IMPR)=23.605 E(VDW )=47.335 E(ELEC)=108.959 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.03763 0.00083 0.07137 ang. mom. [amu A/ps] : 191515.91248-116064.58327 255074.20669 kin. ener. [Kcal/mol] : 1.84972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-4340.877 E(kin)=5350.485 temperature=377.496 | | Etotal =-9691.362 grad(E)=30.431 E(BOND)=1775.874 E(ANGL)=1570.321 | | E(DIHE)=2265.274 E(IMPR)=470.478 E(VDW )=367.100 E(ELEC)=-16198.532 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=39.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4809.083 E(kin)=5301.885 temperature=374.067 | | Etotal =-10110.968 grad(E)=30.057 E(BOND)=1792.588 E(ANGL)=1416.647 | | E(DIHE)=2266.855 E(IMPR)=328.252 E(VDW )=496.473 E(ELEC)=-16446.926 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=24.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4621.165 E(kin)=5372.240 temperature=379.030 | | Etotal =-9993.405 grad(E)=30.161 E(BOND)=1820.737 E(ANGL)=1471.292 | | E(DIHE)=2269.265 E(IMPR)=349.988 E(VDW )=424.901 E(ELEC)=-16374.362 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=30.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.295 E(kin)=44.341 temperature=3.128 | | Etotal =134.827 grad(E)=0.308 E(BOND)=37.185 E(ANGL)=50.526 | | E(DIHE)=6.558 E(IMPR)=34.265 E(VDW )=47.595 E(ELEC)=84.712 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4813.931 E(kin)=5271.938 temperature=371.954 | | Etotal =-10085.869 grad(E)=30.022 E(BOND)=1807.008 E(ANGL)=1452.115 | | E(DIHE)=2282.985 E(IMPR)=338.512 E(VDW )=433.795 E(ELEC)=-16432.121 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=23.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4780.768 E(kin)=5315.118 temperature=375.000 | | Etotal =-10095.885 grad(E)=29.907 E(BOND)=1793.082 E(ANGL)=1448.177 | | E(DIHE)=2281.220 E(IMPR)=333.436 E(VDW )=442.427 E(ELEC)=-16428.837 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=22.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.942 E(kin)=35.174 temperature=2.482 | | Etotal =45.017 grad(E)=0.151 E(BOND)=22.047 E(ANGL)=28.424 | | E(DIHE)=7.276 E(IMPR)=20.441 E(VDW )=41.068 E(ELEC)=33.401 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4700.966 E(kin)=5343.679 temperature=377.015 | | Etotal =-10044.645 grad(E)=30.034 E(BOND)=1806.910 E(ANGL)=1459.735 | | E(DIHE)=2275.242 E(IMPR)=341.712 E(VDW )=433.664 E(ELEC)=-16401.599 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.926 E(kin)=49.168 temperature=3.469 | | Etotal =112.818 grad(E)=0.274 E(BOND)=33.550 E(ANGL)=42.591 | | E(DIHE)=9.149 E(IMPR)=29.401 E(VDW )=45.307 E(ELEC)=69.913 | | E(HARM)=0.000 E(CDIH)=3.951 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 | ------------------------------------------------------------------------------- NBONDS: found 584496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4856.353 E(kin)=5376.098 temperature=379.303 | | Etotal =-10232.450 grad(E)=29.664 E(BOND)=1767.969 E(ANGL)=1430.729 | | E(DIHE)=2277.145 E(IMPR)=322.021 E(VDW )=431.624 E(ELEC)=-16507.580 | | E(HARM)=0.000 E(CDIH)=19.607 E(NCS )=0.000 E(NOE )=26.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4821.156 E(kin)=5322.242 temperature=375.503 | | Etotal =-10143.398 grad(E)=29.812 E(BOND)=1785.480 E(ANGL)=1473.120 | | E(DIHE)=2279.698 E(IMPR)=327.973 E(VDW )=422.059 E(ELEC)=-16467.926 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.528 E(kin)=33.083 temperature=2.334 | | Etotal =36.882 grad(E)=0.141 E(BOND)=22.935 E(ANGL)=20.632 | | E(DIHE)=5.079 E(IMPR)=11.907 E(VDW )=23.440 E(ELEC)=23.655 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4741.029 E(kin)=5336.533 temperature=376.511 | | Etotal =-10077.563 grad(E)=29.960 E(BOND)=1799.767 E(ANGL)=1464.196 | | E(DIHE)=2276.727 E(IMPR)=337.132 E(VDW )=429.796 E(ELEC)=-16423.708 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=25.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.249 E(kin)=45.591 temperature=3.217 | | Etotal =105.385 grad(E)=0.260 E(BOND)=32.059 E(ANGL)=37.296 | | E(DIHE)=8.295 E(IMPR)=25.797 E(VDW )=39.769 E(ELEC)=66.503 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=6.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4799.258 E(kin)=5352.760 temperature=377.656 | | Etotal =-10152.018 grad(E)=29.801 E(BOND)=1822.827 E(ANGL)=1394.669 | | E(DIHE)=2280.845 E(IMPR)=350.424 E(VDW )=372.662 E(ELEC)=-16407.398 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=26.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4839.505 E(kin)=5308.520 temperature=374.535 | | Etotal =-10148.024 grad(E)=29.741 E(BOND)=1777.444 E(ANGL)=1425.719 | | E(DIHE)=2286.450 E(IMPR)=330.266 E(VDW )=386.511 E(ELEC)=-16391.229 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=26.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.228 E(kin)=34.196 temperature=2.413 | | Etotal =55.868 grad(E)=0.161 E(BOND)=22.671 E(ANGL)=15.793 | | E(DIHE)=6.925 E(IMPR)=18.913 E(VDW )=22.922 E(ELEC)=44.088 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=3.890 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4765.648 E(kin)=5329.530 temperature=376.017 | | Etotal =-10095.178 grad(E)=29.905 E(BOND)=1794.186 E(ANGL)=1454.577 | | E(DIHE)=2279.158 E(IMPR)=335.416 E(VDW )=418.975 E(ELEC)=-16415.589 | | E(HARM)=0.000 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=25.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.128 E(kin)=44.704 temperature=3.154 | | Etotal =100.203 grad(E)=0.257 E(BOND)=31.508 E(ANGL)=37.192 | | E(DIHE)=9.018 E(IMPR)=24.441 E(VDW )=40.851 E(ELEC)=63.251 | | E(HARM)=0.000 E(CDIH)=3.803 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.03380 0.02274 -0.02332 ang. mom. [amu A/ps] : -39307.34229 285355.38905 -46726.89344 kin. ener. [Kcal/mol] : 0.62613 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-4965.846 E(kin)=5038.423 temperature=355.478 | | Etotal =-10004.270 grad(E)=29.719 E(BOND)=1789.285 E(ANGL)=1435.789 | | E(DIHE)=2280.845 E(IMPR)=490.594 E(VDW )=372.662 E(ELEC)=-16407.398 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=26.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5487.248 E(kin)=4997.933 temperature=352.622 | | Etotal =-10485.182 grad(E)=28.836 E(BOND)=1728.437 E(ANGL)=1359.900 | | E(DIHE)=2284.090 E(IMPR)=316.199 E(VDW )=436.603 E(ELEC)=-16652.291 | | E(HARM)=0.000 E(CDIH)=12.254 E(NCS )=0.000 E(NOE )=29.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5285.557 E(kin)=5024.106 temperature=354.468 | | Etotal =-10309.663 grad(E)=29.221 E(BOND)=1717.474 E(ANGL)=1409.400 | | E(DIHE)=2285.497 E(IMPR)=354.483 E(VDW )=416.500 E(ELEC)=-16529.630 | | E(HARM)=0.000 E(CDIH)=10.330 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.525 E(kin)=34.337 temperature=2.423 | | Etotal =137.261 grad(E)=0.293 E(BOND)=36.204 E(ANGL)=36.205 | | E(DIHE)=7.028 E(IMPR)=39.881 E(VDW )=30.409 E(ELEC)=99.356 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=2.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5687.481 E(kin)=4941.513 temperature=348.641 | | Etotal =-10628.994 grad(E)=28.666 E(BOND)=1716.953 E(ANGL)=1380.338 | | E(DIHE)=2266.612 E(IMPR)=334.679 E(VDW )=479.865 E(ELEC)=-16847.779 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=30.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5617.426 E(kin)=4984.243 temperature=351.656 | | Etotal =-10601.669 grad(E)=28.724 E(BOND)=1685.650 E(ANGL)=1377.814 | | E(DIHE)=2279.959 E(IMPR)=321.467 E(VDW )=485.045 E(ELEC)=-16791.761 | | E(HARM)=0.000 E(CDIH)=9.053 E(NCS )=0.000 E(NOE )=31.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.029 E(kin)=36.639 temperature=2.585 | | Etotal =69.286 grad(E)=0.196 E(BOND)=33.098 E(ANGL)=26.687 | | E(DIHE)=7.749 E(IMPR)=14.269 E(VDW )=42.232 E(ELEC)=94.701 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5451.491 E(kin)=5004.174 temperature=353.062 | | Etotal =-10455.666 grad(E)=28.973 E(BOND)=1701.562 E(ANGL)=1393.607 | | E(DIHE)=2282.728 E(IMPR)=337.975 E(VDW )=450.772 E(ELEC)=-16660.695 | | E(HARM)=0.000 E(CDIH)=9.692 E(NCS )=0.000 E(NOE )=28.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.009 E(kin)=40.719 temperature=2.873 | | Etotal =182.037 grad(E)=0.352 E(BOND)=38.161 E(ANGL)=35.509 | | E(DIHE)=7.898 E(IMPR)=34.199 E(VDW )=50.286 E(ELEC)=163.089 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5691.080 E(kin)=4947.848 temperature=349.088 | | Etotal =-10638.928 grad(E)=28.730 E(BOND)=1686.235 E(ANGL)=1378.980 | | E(DIHE)=2287.818 E(IMPR)=313.753 E(VDW )=562.514 E(ELEC)=-16906.295 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=25.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5667.103 E(kin)=4961.651 temperature=350.062 | | Etotal =-10628.754 grad(E)=28.691 E(BOND)=1683.968 E(ANGL)=1375.164 | | E(DIHE)=2276.407 E(IMPR)=314.556 E(VDW )=531.525 E(ELEC)=-16846.578 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.733 E(kin)=34.774 temperature=2.453 | | Etotal =37.745 grad(E)=0.136 E(BOND)=35.124 E(ANGL)=23.695 | | E(DIHE)=5.090 E(IMPR)=12.991 E(VDW )=44.992 E(ELEC)=59.913 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=4.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5523.362 E(kin)=4990.000 temperature=352.062 | | Etotal =-10513.362 grad(E)=28.879 E(BOND)=1695.697 E(ANGL)=1387.459 | | E(DIHE)=2280.621 E(IMPR)=330.169 E(VDW )=477.690 E(ELEC)=-16722.656 | | E(HARM)=0.000 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=27.805 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.592 E(kin)=43.706 temperature=3.084 | | Etotal =170.951 grad(E)=0.326 E(BOND)=38.091 E(ANGL)=33.217 | | E(DIHE)=7.688 E(IMPR)=30.949 E(VDW )=61.722 E(ELEC)=163.116 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5759.238 E(kin)=4970.498 temperature=350.686 | | Etotal =-10729.737 grad(E)=28.291 E(BOND)=1633.323 E(ANGL)=1378.246 | | E(DIHE)=2279.484 E(IMPR)=320.189 E(VDW )=496.495 E(ELEC)=-16868.870 | | E(HARM)=0.000 E(CDIH)=9.947 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5727.025 E(kin)=4968.971 temperature=350.578 | | Etotal =-10695.996 grad(E)=28.571 E(BOND)=1671.841 E(ANGL)=1368.776 | | E(DIHE)=2277.319 E(IMPR)=319.665 E(VDW )=494.214 E(ELEC)=-16864.097 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=26.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.282 E(kin)=37.774 temperature=2.665 | | Etotal =48.135 grad(E)=0.208 E(BOND)=29.620 E(ANGL)=23.501 | | E(DIHE)=5.555 E(IMPR)=12.197 E(VDW )=29.145 E(ELEC)=33.179 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=3.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5574.278 E(kin)=4984.743 temperature=351.691 | | Etotal =-10559.020 grad(E)=28.802 E(BOND)=1689.733 E(ANGL)=1382.789 | | E(DIHE)=2279.795 E(IMPR)=327.543 E(VDW )=481.821 E(ELEC)=-16758.016 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.314 E(kin)=43.270 temperature=3.053 | | Etotal =169.563 grad(E)=0.329 E(BOND)=37.606 E(ANGL)=32.110 | | E(DIHE)=7.354 E(IMPR)=27.861 E(VDW )=55.864 E(ELEC)=154.859 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.03415 0.00540 -0.03175 ang. mom. [amu A/ps] : -74442.56154 95192.02512 119364.99953 kin. ener. [Kcal/mol] : 0.62592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-5984.049 E(kin)=4604.147 temperature=324.839 | | Etotal =-10588.196 grad(E)=28.361 E(BOND)=1604.212 E(ANGL)=1420.822 | | E(DIHE)=2279.484 E(IMPR)=448.264 E(VDW )=496.495 E(ELEC)=-16868.870 | | E(HARM)=0.000 E(CDIH)=9.947 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 | ------------------------------------------------------------------------------- NBONDS: found 594308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6396.571 E(kin)=4608.252 temperature=325.128 | | Etotal =-11004.823 grad(E)=27.604 E(BOND)=1580.936 E(ANGL)=1340.492 | | E(DIHE)=2304.685 E(IMPR)=294.020 E(VDW )=509.911 E(ELEC)=-17070.869 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=22.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6255.204 E(kin)=4656.867 temperature=328.558 | | Etotal =-10912.071 grad(E)=27.947 E(BOND)=1627.179 E(ANGL)=1314.359 | | E(DIHE)=2296.034 E(IMPR)=313.806 E(VDW )=462.597 E(ELEC)=-16961.563 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=25.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.114 E(kin)=46.925 temperature=3.311 | | Etotal =121.878 grad(E)=0.284 E(BOND)=30.173 E(ANGL)=31.301 | | E(DIHE)=7.657 E(IMPR)=37.503 E(VDW )=24.088 E(ELEC)=67.759 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=4.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6520.551 E(kin)=4652.828 temperature=328.273 | | Etotal =-11173.379 grad(E)=27.393 E(BOND)=1593.650 E(ANGL)=1283.731 | | E(DIHE)=2288.335 E(IMPR)=267.929 E(VDW )=651.975 E(ELEC)=-17300.271 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=30.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6436.078 E(kin)=4623.042 temperature=326.172 | | Etotal =-11059.120 grad(E)=27.672 E(BOND)=1618.001 E(ANGL)=1298.819 | | E(DIHE)=2294.383 E(IMPR)=303.214 E(VDW )=571.443 E(ELEC)=-17179.618 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=25.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.197 E(kin)=31.891 temperature=2.250 | | Etotal =67.774 grad(E)=0.176 E(BOND)=24.575 E(ANGL)=23.057 | | E(DIHE)=5.826 E(IMPR)=14.799 E(VDW )=32.876 E(ELEC)=69.393 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=4.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6345.641 E(kin)=4639.955 temperature=327.365 | | Etotal =-10985.595 grad(E)=27.810 E(BOND)=1622.590 E(ANGL)=1306.589 | | E(DIHE)=2295.209 E(IMPR)=308.510 E(VDW )=517.020 E(ELEC)=-17070.590 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=25.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.727 E(kin)=43.538 temperature=3.072 | | Etotal =123.002 grad(E)=0.273 E(BOND)=27.896 E(ANGL)=28.567 | | E(DIHE)=6.853 E(IMPR)=28.996 E(VDW )=61.582 E(ELEC)=128.803 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.536 | | 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 595790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6661.902 E(kin)=4573.341 temperature=322.665 | | Etotal =-11235.243 grad(E)=27.504 E(BOND)=1626.216 E(ANGL)=1279.741 | | E(DIHE)=2249.749 E(IMPR)=295.348 E(VDW )=614.432 E(ELEC)=-17334.067 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=25.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6572.980 E(kin)=4622.029 temperature=326.100 | | Etotal =-11195.008 grad(E)=27.485 E(BOND)=1607.608 E(ANGL)=1282.021 | | E(DIHE)=2260.087 E(IMPR)=287.294 E(VDW )=662.717 E(ELEC)=-17329.402 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=26.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.837 E(kin)=36.425 temperature=2.570 | | Etotal =74.978 grad(E)=0.198 E(BOND)=26.235 E(ANGL)=30.412 | | E(DIHE)=11.605 E(IMPR)=10.691 E(VDW )=45.216 E(ELEC)=21.102 | | E(HARM)=0.000 E(CDIH)=2.659 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)=-6421.420 E(kin)=4633.979 temperature=326.943 | | Etotal =-11055.400 grad(E)=27.702 E(BOND)=1617.596 E(ANGL)=1298.400 | | E(DIHE)=2283.501 E(IMPR)=301.438 E(VDW )=565.586 E(ELEC)=-17156.861 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=25.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.971 E(kin)=42.159 temperature=2.974 | | Etotal =147.328 grad(E)=0.294 E(BOND)=28.251 E(ANGL)=31.408 | | E(DIHE)=18.717 E(IMPR)=26.432 E(VDW )=89.034 E(ELEC)=161.536 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6594.339 E(kin)=4608.287 temperature=325.131 | | Etotal =-11202.626 grad(E)=27.501 E(BOND)=1592.589 E(ANGL)=1293.526 | | E(DIHE)=2261.527 E(IMPR)=347.800 E(VDW )=644.919 E(ELEC)=-17383.374 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=30.286 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6621.249 E(kin)=4599.060 temperature=324.480 | | Etotal =-11220.308 grad(E)=27.379 E(BOND)=1592.507 E(ANGL)=1281.283 | | E(DIHE)=2262.177 E(IMPR)=314.505 E(VDW )=614.032 E(ELEC)=-17326.867 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=31.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.060 E(kin)=27.461 temperature=1.937 | | Etotal =44.235 grad(E)=0.150 E(BOND)=25.754 E(ANGL)=27.042 | | E(DIHE)=6.087 E(IMPR)=18.834 E(VDW )=22.250 E(ELEC)=30.033 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6471.378 E(kin)=4625.249 temperature=326.328 | | Etotal =-11096.627 grad(E)=27.621 E(BOND)=1611.324 E(ANGL)=1294.120 | | E(DIHE)=2278.170 E(IMPR)=304.705 E(VDW )=577.697 E(ELEC)=-17199.362 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=27.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.907 E(kin)=41.835 temperature=2.952 | | Etotal =147.876 grad(E)=0.300 E(BOND)=29.705 E(ANGL)=31.267 | | E(DIHE)=18.901 E(IMPR)=25.390 E(VDW )=80.679 E(ELEC)=158.792 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01798 -0.00421 -0.00723 ang. mom. [amu A/ps] :-120841.27586 156736.65630-196599.13639 kin. ener. [Kcal/mol] : 0.11177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-6790.974 E(kin)=4263.480 temperature=300.803 | | Etotal =-11054.454 grad(E)=27.713 E(BOND)=1564.247 E(ANGL)=1334.689 | | E(DIHE)=2261.527 E(IMPR)=483.151 E(VDW )=644.919 E(ELEC)=-17383.374 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=30.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7349.115 E(kin)=4261.896 temperature=300.692 | | Etotal =-11611.011 grad(E)=26.930 E(BOND)=1477.069 E(ANGL)=1224.620 | | E(DIHE)=2268.869 E(IMPR)=291.711 E(VDW )=614.661 E(ELEC)=-17529.520 | | E(HARM)=0.000 E(CDIH)=11.399 E(NCS )=0.000 E(NOE )=30.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7101.121 E(kin)=4321.181 temperature=304.874 | | Etotal =-11422.301 grad(E)=27.019 E(BOND)=1553.187 E(ANGL)=1239.017 | | E(DIHE)=2264.953 E(IMPR)=326.795 E(VDW )=605.744 E(ELEC)=-17451.817 | | E(HARM)=0.000 E(CDIH)=11.883 E(NCS )=0.000 E(NOE )=27.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.845 E(kin)=36.594 temperature=2.582 | | Etotal =167.096 grad(E)=0.431 E(BOND)=32.731 E(ANGL)=33.482 | | E(DIHE)=6.196 E(IMPR)=44.784 E(VDW )=17.567 E(ELEC)=67.843 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7372.602 E(kin)=4325.346 temperature=305.168 | | Etotal =-11697.947 grad(E)=26.251 E(BOND)=1476.206 E(ANGL)=1188.460 | | E(DIHE)=2273.289 E(IMPR)=282.098 E(VDW )=671.052 E(ELEC)=-17622.198 | | E(HARM)=0.000 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=22.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7375.922 E(kin)=4255.815 temperature=300.263 | | Etotal =-11631.737 grad(E)=26.575 E(BOND)=1525.958 E(ANGL)=1193.852 | | E(DIHE)=2275.504 E(IMPR)=293.091 E(VDW )=666.448 E(ELEC)=-17624.147 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=25.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.486 E(kin)=33.704 temperature=2.378 | | Etotal =37.832 grad(E)=0.305 E(BOND)=26.266 E(ANGL)=19.596 | | E(DIHE)=4.900 E(IMPR)=8.530 E(VDW )=34.667 E(ELEC)=31.937 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7238.521 E(kin)=4288.498 temperature=302.569 | | Etotal =-11527.019 grad(E)=26.797 E(BOND)=1539.573 E(ANGL)=1216.435 | | E(DIHE)=2270.228 E(IMPR)=309.943 E(VDW )=636.096 E(ELEC)=-17537.982 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=26.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.824 E(kin)=48.018 temperature=3.388 | | Etotal =160.131 grad(E)=0.434 E(BOND)=32.649 E(ANGL)=35.531 | | E(DIHE)=7.683 E(IMPR)=36.375 E(VDW )=40.944 E(ELEC)=101.172 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=3.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7393.970 E(kin)=4278.438 temperature=301.859 | | Etotal =-11672.408 grad(E)=26.481 E(BOND)=1556.921 E(ANGL)=1141.955 | | E(DIHE)=2289.628 E(IMPR)=279.211 E(VDW )=754.606 E(ELEC)=-17727.440 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=22.050 | | 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)=-7364.794 E(kin)=4253.571 temperature=300.104 | | Etotal =-11618.364 grad(E)=26.596 E(BOND)=1532.434 E(ANGL)=1198.930 | | E(DIHE)=2279.683 E(IMPR)=289.652 E(VDW )=685.647 E(ELEC)=-17640.069 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=24.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.371 E(kin)=25.595 temperature=1.806 | | Etotal =31.311 grad(E)=0.160 E(BOND)=21.153 E(ANGL)=19.190 | | E(DIHE)=6.380 E(IMPR)=10.451 E(VDW )=21.398 E(ELEC)=38.549 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7280.612 E(kin)=4276.855 temperature=301.747 | | Etotal =-11557.468 grad(E)=26.730 E(BOND)=1537.193 E(ANGL)=1210.600 | | E(DIHE)=2273.380 E(IMPR)=303.180 E(VDW )=652.613 E(ELEC)=-17572.011 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=25.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.125 E(kin)=45.018 temperature=3.176 | | Etotal =138.837 grad(E)=0.379 E(BOND)=29.515 E(ANGL)=32.132 | | E(DIHE)=8.532 E(IMPR)=31.781 E(VDW )=42.613 E(ELEC)=98.159 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=3.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7531.242 E(kin)=4275.883 temperature=301.679 | | Etotal =-11807.125 grad(E)=26.378 E(BOND)=1521.436 E(ANGL)=1161.687 | | E(DIHE)=2269.125 E(IMPR)=306.984 E(VDW )=675.451 E(ELEC)=-17780.566 | | E(HARM)=0.000 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=28.393 | | 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)=-7474.699 E(kin)=4268.871 temperature=301.184 | | Etotal =-11743.569 grad(E)=26.497 E(BOND)=1519.355 E(ANGL)=1172.357 | | E(DIHE)=2278.806 E(IMPR)=285.765 E(VDW )=699.841 E(ELEC)=-17738.628 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=28.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.480 E(kin)=24.754 temperature=1.746 | | Etotal =48.663 grad(E)=0.131 E(BOND)=21.001 E(ANGL)=16.824 | | E(DIHE)=6.960 E(IMPR)=13.730 E(VDW )=39.433 E(ELEC)=21.050 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.731 | | 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)=-7329.134 E(kin)=4274.859 temperature=301.606 | | Etotal =-11603.993 grad(E)=26.672 E(BOND)=1532.734 E(ANGL)=1201.039 | | E(DIHE)=2274.736 E(IMPR)=298.826 E(VDW )=664.420 E(ELEC)=-17613.665 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=26.654 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.822 E(kin)=41.050 temperature=2.896 | | Etotal =146.774 grad(E)=0.349 E(BOND)=28.693 E(ANGL)=33.457 | | E(DIHE)=8.498 E(IMPR)=29.351 E(VDW )=46.571 E(ELEC)=111.993 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01815 0.02158 0.06767 ang. mom. [amu A/ps] : 96377.97029 50841.23342 60635.08092 kin. ener. [Kcal/mol] : 1.52682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-7826.623 E(kin)=3872.659 temperature=273.230 | | Etotal =-11699.281 grad(E)=26.740 E(BOND)=1494.655 E(ANGL)=1200.260 | | E(DIHE)=2269.125 E(IMPR)=403.036 E(VDW )=675.451 E(ELEC)=-17780.566 | | E(HARM)=0.000 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=28.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8197.131 E(kin)=3922.337 temperature=276.735 | | Etotal =-12119.467 grad(E)=26.014 E(BOND)=1464.633 E(ANGL)=1094.097 | | E(DIHE)=2269.953 E(IMPR)=265.708 E(VDW )=728.024 E(ELEC)=-17988.023 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8060.453 E(kin)=3944.437 temperature=278.294 | | Etotal =-12004.890 grad(E)=26.160 E(BOND)=1470.300 E(ANGL)=1140.174 | | E(DIHE)=2276.854 E(IMPR)=282.109 E(VDW )=663.357 E(ELEC)=-17879.823 | | E(HARM)=0.000 E(CDIH)=11.401 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.280 E(kin)=38.381 temperature=2.708 | | Etotal =100.926 grad(E)=0.241 E(BOND)=19.823 E(ANGL)=23.308 | | E(DIHE)=4.316 E(IMPR)=24.762 E(VDW )=43.455 E(ELEC)=80.578 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=5.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8325.055 E(kin)=3924.287 temperature=276.872 | | Etotal =-12249.343 grad(E)=25.522 E(BOND)=1433.591 E(ANGL)=1106.895 | | E(DIHE)=2258.209 E(IMPR)=264.086 E(VDW )=840.336 E(ELEC)=-18181.803 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=17.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8252.894 E(kin)=3912.897 temperature=276.069 | | Etotal =-12165.791 grad(E)=25.825 E(BOND)=1459.676 E(ANGL)=1123.627 | | E(DIHE)=2263.544 E(IMPR)=272.770 E(VDW )=739.587 E(ELEC)=-18060.534 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.884 E(kin)=23.571 temperature=1.663 | | Etotal =42.172 grad(E)=0.167 E(BOND)=19.898 E(ANGL)=22.604 | | E(DIHE)=6.459 E(IMPR)=8.021 E(VDW )=50.677 E(ELEC)=74.569 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8156.674 E(kin)=3928.667 temperature=277.181 | | Etotal =-12085.341 grad(E)=25.992 E(BOND)=1464.988 E(ANGL)=1131.900 | | E(DIHE)=2270.199 E(IMPR)=277.440 E(VDW )=701.472 E(ELEC)=-17970.179 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.346 E(kin)=35.539 temperature=2.507 | | Etotal =111.600 grad(E)=0.267 E(BOND)=20.559 E(ANGL)=24.404 | | E(DIHE)=8.629 E(IMPR)=18.988 E(VDW )=60.671 E(ELEC)=119.125 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8368.431 E(kin)=3924.914 temperature=276.916 | | Etotal =-12293.345 grad(E)=25.568 E(BOND)=1424.621 E(ANGL)=1110.554 | | E(DIHE)=2259.639 E(IMPR)=255.365 E(VDW )=777.666 E(ELEC)=-18169.221 | | E(HARM)=0.000 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=32.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8358.033 E(kin)=3903.288 temperature=275.391 | | Etotal =-12261.321 grad(E)=25.628 E(BOND)=1448.776 E(ANGL)=1108.766 | | E(DIHE)=2255.054 E(IMPR)=270.902 E(VDW )=806.928 E(ELEC)=-18187.808 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=25.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.191 E(kin)=27.552 temperature=1.944 | | Etotal =28.516 grad(E)=0.279 E(BOND)=21.507 E(ANGL)=21.465 | | E(DIHE)=5.117 E(IMPR)=8.915 E(VDW )=16.974 E(ELEC)=14.304 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8223.793 E(kin)=3920.207 temperature=276.584 | | Etotal =-12144.001 grad(E)=25.871 E(BOND)=1459.584 E(ANGL)=1124.189 | | E(DIHE)=2265.151 E(IMPR)=275.261 E(VDW )=736.624 E(ELEC)=-18042.722 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.203 E(kin)=35.188 temperature=2.483 | | Etotal =124.322 grad(E)=0.321 E(BOND)=22.234 E(ANGL)=25.876 | | E(DIHE)=10.456 E(IMPR)=16.624 E(VDW )=70.862 E(ELEC)=141.611 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=5.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8456.089 E(kin)=3874.180 temperature=273.337 | | Etotal =-12330.268 grad(E)=25.452 E(BOND)=1444.198 E(ANGL)=1101.580 | | E(DIHE)=2263.776 E(IMPR)=263.150 E(VDW )=770.064 E(ELEC)=-18207.241 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8397.433 E(kin)=3907.333 temperature=275.676 | | Etotal =-12304.766 grad(E)=25.536 E(BOND)=1444.184 E(ANGL)=1105.968 | | E(DIHE)=2268.194 E(IMPR)=265.127 E(VDW )=738.036 E(ELEC)=-18162.034 | | E(HARM)=0.000 E(CDIH)=11.982 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.492 E(kin)=27.804 temperature=1.962 | | Etotal =40.860 grad(E)=0.177 E(BOND)=22.885 E(ANGL)=26.390 | | E(DIHE)=6.514 E(IMPR)=11.072 E(VDW )=28.094 E(ELEC)=39.979 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=3.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8267.203 E(kin)=3916.989 temperature=276.357 | | Etotal =-12184.192 grad(E)=25.787 E(BOND)=1455.734 E(ANGL)=1119.633 | | E(DIHE)=2265.912 E(IMPR)=272.727 E(VDW )=736.977 E(ELEC)=-18072.550 | | E(HARM)=0.000 E(CDIH)=11.167 E(NCS )=0.000 E(NOE )=26.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.991 E(kin)=33.956 temperature=2.396 | | Etotal =129.829 grad(E)=0.326 E(BOND)=23.370 E(ANGL)=27.176 | | E(DIHE)=9.713 E(IMPR)=16.036 E(VDW )=62.958 E(ELEC)=134.570 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.01609 0.00050 -0.00023 ang. mom. [amu A/ps] : 69211.15047 -3302.98702 -40420.59046 kin. ener. [Kcal/mol] : 0.07361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-8691.592 E(kin)=3547.586 temperature=250.295 | | Etotal =-12239.178 grad(E)=25.990 E(BOND)=1421.031 E(ANGL)=1137.751 | | E(DIHE)=2263.776 E(IMPR)=341.236 E(VDW )=770.064 E(ELEC)=-18207.241 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9101.050 E(kin)=3552.625 temperature=250.650 | | Etotal =-12653.675 grad(E)=25.123 E(BOND)=1363.623 E(ANGL)=1076.956 | | E(DIHE)=2260.166 E(IMPR)=250.576 E(VDW )=751.065 E(ELEC)=-18403.013 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=30.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8944.290 E(kin)=3593.585 temperature=253.540 | | Etotal =-12537.875 grad(E)=25.209 E(BOND)=1393.900 E(ANGL)=1054.034 | | E(DIHE)=2268.787 E(IMPR)=262.736 E(VDW )=745.323 E(ELEC)=-18300.423 | | E(HARM)=0.000 E(CDIH)=11.145 E(NCS )=0.000 E(NOE )=26.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.280 E(kin)=30.214 temperature=2.132 | | Etotal =104.146 grad(E)=0.286 E(BOND)=20.302 E(ANGL)=20.689 | | E(DIHE)=4.617 E(IMPR)=14.633 E(VDW )=24.618 E(ELEC)=74.554 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=3.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9215.402 E(kin)=3560.470 temperature=251.204 | | Etotal =-12775.872 grad(E)=24.552 E(BOND)=1360.335 E(ANGL)=1007.383 | | E(DIHE)=2263.121 E(IMPR)=241.032 E(VDW )=906.370 E(ELEC)=-18581.920 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=19.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9155.738 E(kin)=3557.077 temperature=250.964 | | Etotal =-12712.815 grad(E)=24.841 E(BOND)=1374.960 E(ANGL)=1019.787 | | E(DIHE)=2260.279 E(IMPR)=258.389 E(VDW )=841.298 E(ELEC)=-18504.970 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=26.150 | | 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)=29.243 E(kin)=18.500 temperature=1.305 | | Etotal =35.534 grad(E)=0.168 E(BOND)=15.606 E(ANGL)=18.465 | | E(DIHE)=3.562 E(IMPR)=13.461 E(VDW )=69.488 E(ELEC)=81.663 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9050.014 E(kin)=3575.331 temperature=252.252 | | Etotal =-12625.345 grad(E)=25.025 E(BOND)=1384.430 E(ANGL)=1036.910 | | E(DIHE)=2264.533 E(IMPR)=260.562 E(VDW )=793.311 E(ELEC)=-18402.696 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=26.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.579 E(kin)=30.996 temperature=2.187 | | Etotal =117.071 grad(E)=0.298 E(BOND)=20.434 E(ANGL)=26.033 | | E(DIHE)=5.924 E(IMPR)=14.226 E(VDW )=70.853 E(ELEC)=128.738 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9289.267 E(kin)=3551.954 temperature=250.603 | | Etotal =-12841.221 grad(E)=24.554 E(BOND)=1353.120 E(ANGL)=999.328 | | E(DIHE)=2259.490 E(IMPR)=237.930 E(VDW )=846.805 E(ELEC)=-18574.937 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=26.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9228.201 E(kin)=3552.573 temperature=250.646 | | Etotal =-12780.774 grad(E)=24.658 E(BOND)=1375.220 E(ANGL)=1020.606 | | E(DIHE)=2250.172 E(IMPR)=243.451 E(VDW )=859.291 E(ELEC)=-18570.226 | | E(HARM)=0.000 E(CDIH)=12.241 E(NCS )=0.000 E(NOE )=28.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.102 E(kin)=22.414 temperature=1.581 | | Etotal =36.557 grad(E)=0.129 E(BOND)=16.765 E(ANGL)=12.856 | | E(DIHE)=5.188 E(IMPR)=9.922 E(VDW )=15.410 E(ELEC)=31.533 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=2.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9109.410 E(kin)=3567.745 temperature=251.717 | | Etotal =-12677.154 grad(E)=24.903 E(BOND)=1381.360 E(ANGL)=1031.476 | | E(DIHE)=2259.746 E(IMPR)=254.858 E(VDW )=815.304 E(ELEC)=-18458.540 | | E(HARM)=0.000 E(CDIH)=11.559 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.496 E(kin)=30.382 temperature=2.144 | | Etotal =122.274 grad(E)=0.308 E(BOND)=19.771 E(ANGL)=23.790 | | E(DIHE)=8.843 E(IMPR)=15.258 E(VDW )=66.282 E(ELEC)=132.730 | | E(HARM)=0.000 E(CDIH)=2.706 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 612434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9309.604 E(kin)=3565.712 temperature=251.573 | | Etotal =-12875.315 grad(E)=24.575 E(BOND)=1343.643 E(ANGL)=1034.200 | | E(DIHE)=2257.870 E(IMPR)=250.676 E(VDW )=722.134 E(ELEC)=-18512.665 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=20.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9282.232 E(kin)=3546.577 temperature=250.223 | | Etotal =-12828.809 grad(E)=24.535 E(BOND)=1367.036 E(ANGL)=1009.337 | | E(DIHE)=2266.339 E(IMPR)=243.928 E(VDW )=785.627 E(ELEC)=-18537.903 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=26.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.790 E(kin)=20.138 temperature=1.421 | | Etotal =23.396 grad(E)=0.102 E(BOND)=16.568 E(ANGL)=17.098 | | E(DIHE)=4.278 E(IMPR)=9.818 E(VDW )=37.389 E(ELEC)=25.602 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9152.615 E(kin)=3562.453 temperature=251.344 | | Etotal =-12715.068 grad(E)=24.811 E(BOND)=1377.779 E(ANGL)=1025.941 | | E(DIHE)=2261.394 E(IMPR)=252.126 E(VDW )=807.885 E(ELEC)=-18478.380 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=27.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.666 E(kin)=29.626 temperature=2.090 | | Etotal =125.150 grad(E)=0.315 E(BOND)=20.007 E(ANGL)=24.279 | | E(DIHE)=8.448 E(IMPR)=14.870 E(VDW )=61.722 E(ELEC)=120.656 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.00690 0.00002 0.00582 ang. mom. [amu A/ps] :-182532.65678 26066.40325 -55203.22977 kin. ener. [Kcal/mol] : 0.02315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-9615.743 E(kin)=3166.568 temperature=223.412 | | Etotal =-12782.311 grad(E)=25.396 E(BOND)=1320.923 E(ANGL)=1070.208 | | E(DIHE)=2257.870 E(IMPR)=330.392 E(VDW )=722.134 E(ELEC)=-18512.665 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=20.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9928.399 E(kin)=3264.839 temperature=230.346 | | Etotal =-13193.238 grad(E)=24.248 E(BOND)=1298.408 E(ANGL)=965.323 | | E(DIHE)=2255.868 E(IMPR)=219.442 E(VDW )=817.634 E(ELEC)=-18786.227 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=25.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9803.227 E(kin)=3228.857 temperature=227.807 | | Etotal =-13032.083 grad(E)=24.621 E(BOND)=1326.235 E(ANGL)=975.852 | | E(DIHE)=2263.538 E(IMPR)=252.192 E(VDW )=753.464 E(ELEC)=-18638.264 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.818 E(kin)=25.878 temperature=1.826 | | Etotal =87.920 grad(E)=0.248 E(BOND)=26.743 E(ANGL)=18.835 | | E(DIHE)=4.949 E(IMPR)=14.283 E(VDW )=35.810 E(ELEC)=84.909 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=1.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10043.591 E(kin)=3155.212 temperature=222.611 | | Etotal =-13198.804 grad(E)=24.462 E(BOND)=1336.250 E(ANGL)=962.985 | | E(DIHE)=2253.608 E(IMPR)=248.659 E(VDW )=967.089 E(ELEC)=-19002.368 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=27.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10002.344 E(kin)=3201.175 temperature=225.854 | | Etotal =-13203.519 grad(E)=24.213 E(BOND)=1309.539 E(ANGL)=949.802 | | E(DIHE)=2256.847 E(IMPR)=237.983 E(VDW )=871.572 E(ELEC)=-18864.592 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=25.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.728 E(kin)=18.717 temperature=1.321 | | Etotal =33.799 grad(E)=0.211 E(BOND)=19.910 E(ANGL)=13.721 | | E(DIHE)=5.932 E(IMPR)=9.137 E(VDW )=32.345 E(ELEC)=49.701 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=2.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9902.785 E(kin)=3215.016 temperature=226.831 | | Etotal =-13117.801 grad(E)=24.417 E(BOND)=1317.887 E(ANGL)=962.827 | | E(DIHE)=2260.193 E(IMPR)=245.087 E(VDW )=812.518 E(ELEC)=-18751.428 | | E(HARM)=0.000 E(CDIH)=10.293 E(NCS )=0.000 E(NOE )=24.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.551 E(kin)=26.487 temperature=1.869 | | Etotal =108.553 grad(E)=0.308 E(BOND)=25.010 E(ANGL)=21.004 | | E(DIHE)=6.406 E(IMPR)=13.936 E(VDW )=68.203 E(ELEC)=132.838 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10160.576 E(kin)=3215.084 temperature=226.835 | | Etotal =-13375.661 grad(E)=24.036 E(BOND)=1279.250 E(ANGL)=969.530 | | E(DIHE)=2250.170 E(IMPR)=230.902 E(VDW )=1004.927 E(ELEC)=-19144.728 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=23.279 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10100.775 E(kin)=3205.068 temperature=226.129 | | Etotal =-13305.843 grad(E)=24.028 E(BOND)=1303.584 E(ANGL)=939.026 | | E(DIHE)=2250.786 E(IMPR)=237.104 E(VDW )=963.714 E(ELEC)=-19037.721 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=28.494 | | 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)=32.942 E(kin)=21.161 temperature=1.493 | | Etotal =39.794 grad(E)=0.262 E(BOND)=22.935 E(ANGL)=18.162 | | E(DIHE)=3.258 E(IMPR)=7.327 E(VDW )=29.021 E(ELEC)=39.933 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9968.782 E(kin)=3211.700 temperature=226.597 | | Etotal =-13180.482 grad(E)=24.287 E(BOND)=1313.119 E(ANGL)=954.893 | | E(DIHE)=2257.057 E(IMPR)=242.426 E(VDW )=862.917 E(ELEC)=-18846.859 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=26.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.742 E(kin)=25.278 temperature=1.783 | | Etotal =127.442 grad(E)=0.346 E(BOND)=25.254 E(ANGL)=23.020 | | E(DIHE)=7.110 E(IMPR)=12.710 E(VDW )=91.989 E(ELEC)=174.670 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10130.680 E(kin)=3186.701 temperature=224.833 | | Etotal =-13317.381 grad(E)=24.028 E(BOND)=1307.110 E(ANGL)=922.581 | | E(DIHE)=2252.643 E(IMPR)=242.571 E(VDW )=936.633 E(ELEC)=-19007.308 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=22.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10156.940 E(kin)=3184.399 temperature=224.671 | | Etotal =-13341.340 grad(E)=23.937 E(BOND)=1297.899 E(ANGL)=926.079 | | E(DIHE)=2253.315 E(IMPR)=235.684 E(VDW )=961.838 E(ELEC)=-19053.576 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=28.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.976 E(kin)=24.070 temperature=1.698 | | Etotal =27.923 grad(E)=0.236 E(BOND)=29.166 E(ANGL)=20.254 | | E(DIHE)=6.133 E(IMPR)=10.020 E(VDW )=39.475 E(ELEC)=55.150 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10015.822 E(kin)=3204.875 temperature=226.115 | | Etotal =-13220.696 grad(E)=24.200 E(BOND)=1309.314 E(ANGL)=947.690 | | E(DIHE)=2256.122 E(IMPR)=240.740 E(VDW )=887.647 E(ELEC)=-18898.538 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.366 E(kin)=27.637 temperature=1.950 | | Etotal =131.254 grad(E)=0.356 E(BOND)=27.100 E(ANGL)=25.606 | | E(DIHE)=7.067 E(IMPR)=12.441 E(VDW )=92.578 E(ELEC)=177.918 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.01466 -0.01068 0.00273 ang. mom. [amu A/ps] :-124568.80041 -30325.82496 202446.04009 kin. ener. [Kcal/mol] : 0.09559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-10482.368 E(kin)=2806.275 temperature=197.993 | | Etotal =-13288.643 grad(E)=24.206 E(BOND)=1287.997 E(ANGL)=954.356 | | E(DIHE)=2252.643 E(IMPR)=258.646 E(VDW )=936.633 E(ELEC)=-19007.308 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=22.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10819.900 E(kin)=2873.314 temperature=202.722 | | Etotal =-13693.214 grad(E)=22.511 E(BOND)=1218.788 E(ANGL)=886.527 | | E(DIHE)=2253.454 E(IMPR)=214.486 E(VDW )=941.388 E(ELEC)=-19247.269 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=28.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10712.900 E(kin)=2876.004 temperature=202.912 | | Etotal =-13588.904 grad(E)=23.118 E(BOND)=1230.742 E(ANGL)=878.194 | | E(DIHE)=2251.671 E(IMPR)=226.266 E(VDW )=912.358 E(ELEC)=-19120.691 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=25.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.688 E(kin)=38.676 temperature=2.729 | | Etotal =87.711 grad(E)=0.283 E(BOND)=29.290 E(ANGL)=25.413 | | E(DIHE)=7.615 E(IMPR)=9.510 E(VDW )=14.885 E(ELEC)=61.791 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10941.116 E(kin)=2808.472 temperature=198.148 | | Etotal =-13749.588 grad(E)=22.968 E(BOND)=1247.308 E(ANGL)=869.187 | | E(DIHE)=2243.481 E(IMPR)=213.726 E(VDW )=968.169 E(ELEC)=-19331.593 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=31.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10888.974 E(kin)=2849.130 temperature=201.016 | | Etotal =-13738.104 grad(E)=22.767 E(BOND)=1218.661 E(ANGL)=854.179 | | E(DIHE)=2246.224 E(IMPR)=217.108 E(VDW )=965.060 E(ELEC)=-19275.230 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=26.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.050 E(kin)=19.821 temperature=1.398 | | Etotal =38.398 grad(E)=0.189 E(BOND)=19.570 E(ANGL)=16.258 | | E(DIHE)=4.757 E(IMPR)=9.015 E(VDW )=8.839 E(ELEC)=27.327 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=3.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10800.937 E(kin)=2862.567 temperature=201.964 | | Etotal =-13663.504 grad(E)=22.942 E(BOND)=1224.701 E(ANGL)=866.187 | | E(DIHE)=2248.948 E(IMPR)=221.687 E(VDW )=938.709 E(ELEC)=-19197.961 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=25.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.375 E(kin)=33.539 temperature=2.366 | | Etotal =100.742 grad(E)=0.298 E(BOND)=25.631 E(ANGL)=24.480 | | E(DIHE)=6.908 E(IMPR)=10.336 E(VDW )=29.056 E(ELEC)=90.846 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10912.476 E(kin)=2829.733 temperature=199.648 | | Etotal =-13742.210 grad(E)=22.724 E(BOND)=1204.230 E(ANGL)=877.450 | | E(DIHE)=2245.562 E(IMPR)=207.955 E(VDW )=1010.741 E(ELEC)=-19318.834 | | E(HARM)=0.000 E(CDIH)=8.223 E(NCS )=0.000 E(NOE )=22.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10944.361 E(kin)=2831.479 temperature=199.771 | | Etotal =-13775.840 grad(E)=22.622 E(BOND)=1206.372 E(ANGL)=831.848 | | E(DIHE)=2245.917 E(IMPR)=212.415 E(VDW )=987.310 E(ELEC)=-19295.484 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=26.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.153 E(kin)=19.702 temperature=1.390 | | Etotal =26.387 grad(E)=0.239 E(BOND)=17.090 E(ANGL)=15.941 | | E(DIHE)=3.216 E(IMPR)=10.242 E(VDW )=14.321 E(ELEC)=19.245 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10848.745 E(kin)=2852.204 temperature=201.233 | | Etotal =-13700.949 grad(E)=22.836 E(BOND)=1218.591 E(ANGL)=854.741 | | E(DIHE)=2247.937 E(IMPR)=218.597 E(VDW )=954.909 E(ELEC)=-19230.469 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.575 E(kin)=33.077 temperature=2.334 | | Etotal =99.007 grad(E)=0.318 E(BOND)=24.698 E(ANGL)=27.317 | | E(DIHE)=6.108 E(IMPR)=11.193 E(VDW )=34.001 E(ELEC)=87.971 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=2.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10948.246 E(kin)=2804.319 temperature=197.855 | | Etotal =-13752.565 grad(E)=22.872 E(BOND)=1217.582 E(ANGL)=846.661 | | E(DIHE)=2250.021 E(IMPR)=224.690 E(VDW )=963.111 E(ELEC)=-19293.744 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=26.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10944.018 E(kin)=2839.239 temperature=200.318 | | Etotal =-13783.257 grad(E)=22.585 E(BOND)=1205.888 E(ANGL)=852.396 | | E(DIHE)=2250.074 E(IMPR)=214.657 E(VDW )=956.741 E(ELEC)=-19296.729 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=26.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.571 E(kin)=21.430 temperature=1.512 | | Etotal =31.431 grad(E)=0.167 E(BOND)=17.368 E(ANGL)=14.428 | | E(DIHE)=3.896 E(IMPR)=12.047 E(VDW )=17.258 E(ELEC)=22.883 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=2.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10872.563 E(kin)=2848.963 temperature=201.004 | | Etotal =-13721.526 grad(E)=22.773 E(BOND)=1215.416 E(ANGL)=854.154 | | E(DIHE)=2248.471 E(IMPR)=217.612 E(VDW )=955.367 E(ELEC)=-19247.034 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=26.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.319 E(kin)=31.095 temperature=2.194 | | Etotal =94.175 grad(E)=0.307 E(BOND)=23.731 E(ANGL)=24.754 | | E(DIHE)=5.712 E(IMPR)=11.540 E(VDW )=30.695 E(ELEC)=82.209 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=2.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.00091 0.02956 -0.00907 ang. mom. [amu A/ps] : -80372.97510 -27670.41515-158239.70313 kin. ener. [Kcal/mol] : 0.27183 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-11301.421 E(kin)=2430.999 temperature=171.515 | | Etotal =-13732.420 grad(E)=22.960 E(BOND)=1199.317 E(ANGL)=877.808 | | E(DIHE)=2250.021 E(IMPR)=231.952 E(VDW )=963.111 E(ELEC)=-19293.744 | | E(HARM)=0.000 E(CDIH)=13.111 E(NCS )=0.000 E(NOE )=26.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11663.062 E(kin)=2538.962 temperature=179.133 | | Etotal =-14202.024 grad(E)=21.180 E(BOND)=1145.836 E(ANGL)=758.699 | | E(DIHE)=2237.177 E(IMPR)=172.156 E(VDW )=1031.128 E(ELEC)=-19581.888 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=26.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11513.283 E(kin)=2525.924 temperature=178.213 | | Etotal =-14039.207 grad(E)=21.781 E(BOND)=1163.190 E(ANGL)=787.262 | | E(DIHE)=2247.238 E(IMPR)=193.643 E(VDW )=985.519 E(ELEC)=-19450.178 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=27.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.119 E(kin)=25.955 temperature=1.831 | | Etotal =101.256 grad(E)=0.298 E(BOND)=22.067 E(ANGL)=20.547 | | E(DIHE)=3.788 E(IMPR)=11.631 E(VDW )=27.371 E(ELEC)=88.627 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11762.353 E(kin)=2488.548 temperature=175.576 | | Etotal =-14250.901 grad(E)=21.356 E(BOND)=1163.521 E(ANGL)=759.924 | | E(DIHE)=2242.735 E(IMPR)=185.229 E(VDW )=1094.909 E(ELEC)=-19731.293 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=28.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11715.513 E(kin)=2491.843 temperature=175.808 | | Etotal =-14207.356 grad(E)=21.381 E(BOND)=1142.978 E(ANGL)=747.056 | | E(DIHE)=2244.965 E(IMPR)=187.412 E(VDW )=1091.780 E(ELEC)=-19657.174 | | E(HARM)=0.000 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=26.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.979 E(kin)=22.011 temperature=1.553 | | Etotal =44.056 grad(E)=0.205 E(BOND)=22.072 E(ANGL)=19.217 | | E(DIHE)=4.586 E(IMPR)=9.281 E(VDW )=19.906 E(ELEC)=53.274 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11614.398 E(kin)=2508.884 temperature=177.011 | | Etotal =-14123.282 grad(E)=21.581 E(BOND)=1153.084 E(ANGL)=767.159 | | E(DIHE)=2246.102 E(IMPR)=190.527 E(VDW )=1038.650 E(ELEC)=-19553.676 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=27.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.840 E(kin)=29.486 temperature=2.080 | | Etotal =114.740 grad(E)=0.324 E(BOND)=24.273 E(ANGL)=28.282 | | E(DIHE)=4.357 E(IMPR)=10.973 E(VDW )=58.271 E(ELEC)=126.721 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=2.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11787.370 E(kin)=2489.457 temperature=175.640 | | Etotal =-14276.827 grad(E)=20.987 E(BOND)=1146.168 E(ANGL)=771.892 | | E(DIHE)=2257.509 E(IMPR)=177.185 E(VDW )=1035.831 E(ELEC)=-19706.575 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=30.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11796.254 E(kin)=2483.001 temperature=175.184 | | Etotal =-14279.256 grad(E)=21.201 E(BOND)=1135.721 E(ANGL)=745.436 | | E(DIHE)=2249.726 E(IMPR)=192.797 E(VDW )=1083.483 E(ELEC)=-19724.583 | | E(HARM)=0.000 E(CDIH)=8.815 E(NCS )=0.000 E(NOE )=29.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.621 E(kin)=16.112 temperature=1.137 | | Etotal =14.356 grad(E)=0.112 E(BOND)=17.969 E(ANGL)=14.546 | | E(DIHE)=5.546 E(IMPR)=8.082 E(VDW )=25.121 E(ELEC)=32.453 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11675.017 E(kin)=2500.256 temperature=176.402 | | Etotal =-14175.273 grad(E)=21.454 E(BOND)=1147.296 E(ANGL)=759.918 | | E(DIHE)=2247.310 E(IMPR)=191.284 E(VDW )=1053.594 E(ELEC)=-19610.645 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=27.930 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.749 E(kin)=28.549 temperature=2.014 | | Etotal =119.381 grad(E)=0.326 E(BOND)=23.821 E(ANGL)=26.620 | | E(DIHE)=5.082 E(IMPR)=10.159 E(VDW )=54.044 E(ELEC)=132.467 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11777.812 E(kin)=2492.663 temperature=175.866 | | Etotal =-14270.475 grad(E)=21.177 E(BOND)=1148.194 E(ANGL)=764.069 | | E(DIHE)=2241.504 E(IMPR)=190.229 E(VDW )=990.524 E(ELEC)=-19636.166 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=23.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11765.627 E(kin)=2479.608 temperature=174.945 | | Etotal =-14245.235 grad(E)=21.279 E(BOND)=1135.985 E(ANGL)=755.660 | | E(DIHE)=2249.861 E(IMPR)=192.483 E(VDW )=1008.166 E(ELEC)=-19620.062 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.725 E(kin)=17.982 temperature=1.269 | | Etotal =18.707 grad(E)=0.162 E(BOND)=20.022 E(ANGL)=13.399 | | E(DIHE)=7.614 E(IMPR)=6.596 E(VDW )=10.619 E(ELEC)=24.280 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11697.669 E(kin)=2495.094 temperature=176.038 | | Etotal =-14192.764 grad(E)=21.411 E(BOND)=1144.469 E(ANGL)=758.854 | | E(DIHE)=2247.948 E(IMPR)=191.584 E(VDW )=1042.237 E(ELEC)=-19612.999 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=27.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.695 E(kin)=27.786 temperature=1.960 | | Etotal =108.139 grad(E)=0.303 E(BOND)=23.448 E(ANGL)=24.078 | | E(DIHE)=5.923 E(IMPR)=9.410 E(VDW )=51.046 E(ELEC)=115.432 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=2.827 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.00925 0.03527 -0.00747 ang. mom. [amu A/ps] : -46064.56289 -14861.37732 176955.39184 kin. ener. [Kcal/mol] : 0.39352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-12112.159 E(kin)=2132.287 temperature=150.440 | | Etotal =-14244.446 grad(E)=21.335 E(BOND)=1139.259 E(ANGL)=792.899 | | E(DIHE)=2241.504 E(IMPR)=196.363 E(VDW )=990.524 E(ELEC)=-19636.166 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=23.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12483.040 E(kin)=2157.514 temperature=152.220 | | Etotal =-14640.554 grad(E)=19.787 E(BOND)=1082.208 E(ANGL)=703.489 | | E(DIHE)=2246.087 E(IMPR)=159.292 E(VDW )=1036.583 E(ELEC)=-19907.902 | | E(HARM)=0.000 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=31.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12340.237 E(kin)=2171.266 temperature=153.190 | | Etotal =-14511.502 grad(E)=20.276 E(BOND)=1075.286 E(ANGL)=700.395 | | E(DIHE)=2243.062 E(IMPR)=175.744 E(VDW )=1000.719 E(ELEC)=-19740.174 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=26.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.843 E(kin)=25.870 temperature=1.825 | | Etotal =96.334 grad(E)=0.359 E(BOND)=28.131 E(ANGL)=22.998 | | E(DIHE)=3.773 E(IMPR)=9.908 E(VDW )=14.829 E(ELEC)=62.515 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12582.657 E(kin)=2123.378 temperature=149.812 | | Etotal =-14706.034 grad(E)=20.010 E(BOND)=1092.762 E(ANGL)=684.161 | | E(DIHE)=2239.044 E(IMPR)=162.276 E(VDW )=1163.916 E(ELEC)=-20078.485 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=22.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12547.423 E(kin)=2138.099 temperature=150.850 | | Etotal =-14685.522 grad(E)=19.785 E(BOND)=1060.779 E(ANGL)=674.869 | | E(DIHE)=2243.293 E(IMPR)=171.550 E(VDW )=1119.609 E(ELEC)=-19990.298 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=26.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.692 E(kin)=13.258 temperature=0.935 | | Etotal =31.443 grad(E)=0.185 E(BOND)=26.260 E(ANGL)=18.169 | | E(DIHE)=4.619 E(IMPR)=6.355 E(VDW )=26.503 E(ELEC)=44.713 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12443.830 E(kin)=2154.682 temperature=152.020 | | Etotal =-14598.512 grad(E)=20.030 E(BOND)=1068.033 E(ANGL)=687.632 | | E(DIHE)=2243.177 E(IMPR)=173.647 E(VDW )=1060.164 E(ELEC)=-19865.236 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=26.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.913 E(kin)=26.411 temperature=1.863 | | Etotal =112.717 grad(E)=0.377 E(BOND)=28.162 E(ANGL)=24.339 | | E(DIHE)=4.219 E(IMPR)=8.584 E(VDW )=63.205 E(ELEC)=136.360 | | E(HARM)=0.000 E(CDIH)=1.493 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 631194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12566.851 E(kin)=2124.609 temperature=149.899 | | Etotal =-14691.461 grad(E)=19.809 E(BOND)=1079.795 E(ANGL)=664.379 | | E(DIHE)=2246.169 E(IMPR)=169.874 E(VDW )=1149.842 E(ELEC)=-20037.359 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=29.037 | | 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)=-12582.619 E(kin)=2123.824 temperature=149.843 | | Etotal =-14706.442 grad(E)=19.692 E(BOND)=1058.206 E(ANGL)=669.984 | | E(DIHE)=2242.603 E(IMPR)=171.726 E(VDW )=1162.969 E(ELEC)=-20044.979 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=24.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.929 E(kin)=12.158 temperature=0.858 | | Etotal =16.026 grad(E)=0.148 E(BOND)=25.319 E(ANGL)=13.904 | | E(DIHE)=3.423 E(IMPR)=5.873 E(VDW )=5.248 E(ELEC)=27.194 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12490.093 E(kin)=2144.396 temperature=151.295 | | Etotal =-14634.489 grad(E)=19.918 E(BOND)=1064.757 E(ANGL)=681.749 | | E(DIHE)=2242.986 E(IMPR)=173.007 E(VDW )=1094.433 E(ELEC)=-19925.150 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=25.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.849 E(kin)=26.942 temperature=1.901 | | Etotal =105.567 grad(E)=0.357 E(BOND)=27.638 E(ANGL)=22.991 | | E(DIHE)=3.981 E(IMPR)=7.838 E(VDW )=70.859 E(ELEC)=140.791 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12595.351 E(kin)=2134.196 temperature=150.575 | | Etotal =-14729.547 grad(E)=19.692 E(BOND)=1080.020 E(ANGL)=685.418 | | E(DIHE)=2242.376 E(IMPR)=180.054 E(VDW )=1122.527 E(ELEC)=-20073.182 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=25.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12568.307 E(kin)=2129.924 temperature=150.274 | | Etotal =-14698.230 grad(E)=19.731 E(BOND)=1064.852 E(ANGL)=678.748 | | E(DIHE)=2246.946 E(IMPR)=173.048 E(VDW )=1160.728 E(ELEC)=-20054.311 | | E(HARM)=0.000 E(CDIH)=7.876 E(NCS )=0.000 E(NOE )=23.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.483 E(kin)=15.037 temperature=1.061 | | Etotal =23.353 grad(E)=0.180 E(BOND)=29.009 E(ANGL)=15.465 | | E(DIHE)=2.883 E(IMPR)=6.672 E(VDW )=12.675 E(ELEC)=29.349 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12509.646 E(kin)=2140.778 temperature=151.039 | | Etotal =-14650.424 grad(E)=19.871 E(BOND)=1064.781 E(ANGL)=680.999 | | E(DIHE)=2243.976 E(IMPR)=173.017 E(VDW )=1111.006 E(ELEC)=-19957.440 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=25.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.217 E(kin)=25.303 temperature=1.785 | | Etotal =96.210 grad(E)=0.332 E(BOND)=27.987 E(ANGL)=21.399 | | E(DIHE)=4.111 E(IMPR)=7.564 E(VDW )=68.044 E(ELEC)=134.944 | | E(HARM)=0.000 E(CDIH)=1.541 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] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.03799 -0.01503 0.01020 ang. mom. [amu A/ps] : 40514.46369-101881.90462 151430.20073 kin. ener. [Kcal/mol] : 0.50386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-12900.935 E(kin)=1797.189 temperature=126.798 | | Etotal =-14698.123 grad(E)=19.896 E(BOND)=1080.020 E(ANGL)=712.203 | | E(DIHE)=2242.376 E(IMPR)=184.692 E(VDW )=1122.527 E(ELEC)=-20073.182 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=25.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13265.185 E(kin)=1793.522 temperature=126.539 | | Etotal =-15058.707 grad(E)=18.235 E(BOND)=991.106 E(ANGL)=623.927 | | E(DIHE)=2239.087 E(IMPR)=160.462 E(VDW )=1122.057 E(ELEC)=-20230.217 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13143.085 E(kin)=1815.607 temperature=128.097 | | Etotal =-14958.692 grad(E)=18.576 E(BOND)=989.439 E(ANGL)=626.246 | | E(DIHE)=2240.472 E(IMPR)=163.664 E(VDW )=1128.117 E(ELEC)=-20140.631 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=26.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.350 E(kin)=28.901 temperature=2.039 | | Etotal =84.818 grad(E)=0.309 E(BOND)=30.777 E(ANGL)=20.166 | | E(DIHE)=5.149 E(IMPR)=8.714 E(VDW )=10.369 E(ELEC)=60.655 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=2.050 | | 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 633841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13345.623 E(kin)=1782.740 temperature=125.779 | | Etotal =-15128.362 grad(E)=18.207 E(BOND)=1012.282 E(ANGL)=608.169 | | E(DIHE)=2238.970 E(IMPR)=155.280 E(VDW )=1178.523 E(ELEC)=-20355.332 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=25.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13310.461 E(kin)=1781.398 temperature=125.684 | | Etotal =-15091.859 grad(E)=18.179 E(BOND)=973.846 E(ANGL)=602.514 | | E(DIHE)=2239.295 E(IMPR)=156.173 E(VDW )=1176.852 E(ELEC)=-20273.310 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=25.254 | | 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)=20.439 E(kin)=14.303 temperature=1.009 | | Etotal =23.683 grad(E)=0.172 E(BOND)=27.493 E(ANGL)=14.143 | | E(DIHE)=2.913 E(IMPR)=4.193 E(VDW )=37.876 E(ELEC)=54.501 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=1.971 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13226.773 E(kin)=1798.503 temperature=126.891 | | Etotal =-15025.276 grad(E)=18.378 E(BOND)=981.642 E(ANGL)=614.380 | | E(DIHE)=2239.883 E(IMPR)=159.918 E(VDW )=1152.485 E(ELEC)=-20206.971 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=25.754 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.378 E(kin)=28.504 temperature=2.011 | | Etotal =91.164 grad(E)=0.320 E(BOND)=30.204 E(ANGL)=21.075 | | E(DIHE)=4.225 E(IMPR)=7.796 E(VDW )=36.944 E(ELEC)=87.896 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13364.177 E(kin)=1796.645 temperature=126.760 | | Etotal =-15160.822 grad(E)=17.714 E(BOND)=964.676 E(ANGL)=594.564 | | E(DIHE)=2237.795 E(IMPR)=148.940 E(VDW )=1170.786 E(ELEC)=-20312.211 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=27.001 | | 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)=-13369.143 E(kin)=1773.668 temperature=125.138 | | Etotal =-15142.811 grad(E)=18.037 E(BOND)=962.539 E(ANGL)=601.250 | | E(DIHE)=2231.987 E(IMPR)=155.704 E(VDW )=1171.560 E(ELEC)=-20300.775 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=27.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.621 E(kin)=14.643 temperature=1.033 | | Etotal =13.283 grad(E)=0.148 E(BOND)=26.961 E(ANGL)=11.619 | | E(DIHE)=3.749 E(IMPR)=4.952 E(VDW )=5.855 E(ELEC)=22.902 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=2.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13274.230 E(kin)=1790.224 temperature=126.307 | | Etotal =-15064.454 grad(E)=18.264 E(BOND)=975.275 E(ANGL)=610.003 | | E(DIHE)=2237.251 E(IMPR)=158.513 E(VDW )=1158.843 E(ELEC)=-20238.239 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=26.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.067 E(kin)=27.389 temperature=1.932 | | Etotal =93.109 grad(E)=0.318 E(BOND)=30.522 E(ANGL)=19.478 | | E(DIHE)=5.517 E(IMPR)=7.256 E(VDW )=31.657 E(ELEC)=85.327 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=2.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13371.899 E(kin)=1773.042 temperature=125.094 | | Etotal =-15144.941 grad(E)=18.061 E(BOND)=967.551 E(ANGL)=620.388 | | E(DIHE)=2237.436 E(IMPR)=158.663 E(VDW )=1202.744 E(ELEC)=-20362.299 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13358.557 E(kin)=1772.684 temperature=125.069 | | Etotal =-15131.241 grad(E)=18.061 E(BOND)=966.489 E(ANGL)=599.419 | | E(DIHE)=2239.280 E(IMPR)=156.083 E(VDW )=1170.607 E(ELEC)=-20293.689 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=24.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.718 E(kin)=13.191 temperature=0.931 | | Etotal =14.315 grad(E)=0.156 E(BOND)=26.249 E(ANGL)=10.708 | | E(DIHE)=3.692 E(IMPR)=4.402 E(VDW )=14.889 E(ELEC)=38.161 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13295.312 E(kin)=1785.839 temperature=125.997 | | Etotal =-15081.151 grad(E)=18.213 E(BOND)=973.078 E(ANGL)=607.357 | | E(DIHE)=2237.758 E(IMPR)=157.906 E(VDW )=1161.784 E(ELEC)=-20252.101 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=25.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.169 E(kin)=25.765 temperature=1.818 | | Etotal =85.962 grad(E)=0.299 E(BOND)=29.756 E(ANGL)=18.282 | | E(DIHE)=5.197 E(IMPR)=6.741 E(VDW )=28.862 E(ELEC)=80.007 | | E(HARM)=0.000 E(CDIH)=1.748 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.00431 0.00730 -0.01141 ang. mom. [amu A/ps] :-110157.73328-124649.55228 -9520.46539 kin. ener. [Kcal/mol] : 0.05741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-13712.402 E(kin)=1410.920 temperature=99.545 | | Etotal =-15123.322 grad(E)=18.204 E(BOND)=967.551 E(ANGL)=642.007 | | E(DIHE)=2237.436 E(IMPR)=158.663 E(VDW )=1202.744 E(ELEC)=-20362.299 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14061.072 E(kin)=1438.887 temperature=101.518 | | Etotal =-15499.958 grad(E)=16.523 E(BOND)=897.884 E(ANGL)=535.319 | | E(DIHE)=2244.357 E(IMPR)=132.317 E(VDW )=1199.584 E(ELEC)=-20542.495 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=25.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13942.814 E(kin)=1460.040 temperature=103.011 | | Etotal =-15402.854 grad(E)=16.863 E(BOND)=908.343 E(ANGL)=540.263 | | E(DIHE)=2242.228 E(IMPR)=144.971 E(VDW )=1177.810 E(ELEC)=-20447.409 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=22.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.094 E(kin)=29.994 temperature=2.116 | | Etotal =83.523 grad(E)=0.364 E(BOND)=27.911 E(ANGL)=21.382 | | E(DIHE)=3.823 E(IMPR)=5.947 E(VDW )=20.499 E(ELEC)=51.181 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14155.689 E(kin)=1401.847 temperature=98.905 | | Etotal =-15557.536 grad(E)=16.338 E(BOND)=917.124 E(ANGL)=534.604 | | E(DIHE)=2235.627 E(IMPR)=137.502 E(VDW )=1297.037 E(ELEC)=-20705.382 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14126.949 E(kin)=1428.073 temperature=100.756 | | Etotal =-15555.023 grad(E)=16.340 E(BOND)=886.854 E(ANGL)=518.045 | | E(DIHE)=2238.117 E(IMPR)=139.838 E(VDW )=1251.402 E(ELEC)=-20618.960 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=22.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.778 E(kin)=13.656 temperature=0.964 | | Etotal =26.197 grad(E)=0.171 E(BOND)=17.956 E(ANGL)=9.736 | | E(DIHE)=2.627 E(IMPR)=5.878 E(VDW )=33.732 E(ELEC)=50.074 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14034.882 E(kin)=1444.056 temperature=101.883 | | Etotal =-15478.938 grad(E)=16.602 E(BOND)=897.598 E(ANGL)=529.154 | | E(DIHE)=2240.173 E(IMPR)=142.405 E(VDW )=1214.606 E(ELEC)=-20533.185 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=22.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.740 E(kin)=28.259 temperature=1.994 | | Etotal =98.082 grad(E)=0.386 E(BOND)=25.810 E(ANGL)=19.985 | | E(DIHE)=3.871 E(IMPR)=6.446 E(VDW )=46.184 E(ELEC)=99.604 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=1.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14138.554 E(kin)=1415.234 temperature=99.850 | | Etotal =-15553.787 grad(E)=16.292 E(BOND)=908.941 E(ANGL)=525.578 | | E(DIHE)=2237.845 E(IMPR)=138.612 E(VDW )=1248.892 E(ELEC)=-20644.573 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=23.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14152.716 E(kin)=1415.576 temperature=99.874 | | Etotal =-15568.293 grad(E)=16.267 E(BOND)=890.399 E(ANGL)=517.516 | | E(DIHE)=2234.414 E(IMPR)=133.902 E(VDW )=1298.786 E(ELEC)=-20673.990 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=23.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.389 E(kin)=10.754 temperature=0.759 | | Etotal =12.712 grad(E)=0.099 E(BOND)=18.117 E(ANGL)=10.284 | | E(DIHE)=2.381 E(IMPR)=4.421 E(VDW )=29.363 E(ELEC)=33.663 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14074.160 E(kin)=1434.563 temperature=101.213 | | Etotal =-15508.723 grad(E)=16.490 E(BOND)=895.199 E(ANGL)=525.275 | | E(DIHE)=2238.253 E(IMPR)=139.570 E(VDW )=1242.666 E(ELEC)=-20580.120 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=23.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.216 E(kin)=27.407 temperature=1.934 | | Etotal =90.783 grad(E)=0.357 E(BOND)=23.771 E(ANGL)=18.210 | | E(DIHE)=4.387 E(IMPR)=7.091 E(VDW )=57.307 E(ELEC)=106.759 | | E(HARM)=0.000 E(CDIH)=1.386 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 | ------------------------------------------------------------------------------- NBONDS: found 640348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14149.414 E(kin)=1417.740 temperature=100.027 | | Etotal =-15567.154 grad(E)=16.495 E(BOND)=905.091 E(ANGL)=525.161 | | E(DIHE)=2238.527 E(IMPR)=142.013 E(VDW )=1209.976 E(ELEC)=-20618.639 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14149.995 E(kin)=1419.188 temperature=100.129 | | Etotal =-15569.183 grad(E)=16.267 E(BOND)=886.790 E(ANGL)=523.613 | | E(DIHE)=2236.669 E(IMPR)=134.692 E(VDW )=1225.595 E(ELEC)=-20606.848 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=24.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.500 E(kin)=10.362 temperature=0.731 | | Etotal =11.337 grad(E)=0.136 E(BOND)=20.390 E(ANGL)=11.203 | | E(DIHE)=2.293 E(IMPR)=4.172 E(VDW )=13.001 E(ELEC)=22.107 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=1.288 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14093.119 E(kin)=1430.719 temperature=100.942 | | Etotal =-15523.838 grad(E)=16.434 E(BOND)=893.096 E(ANGL)=524.859 | | E(DIHE)=2237.857 E(IMPR)=138.351 E(VDW )=1238.398 E(ELEC)=-20586.802 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=23.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.469 E(kin)=25.190 temperature=1.777 | | Etotal =83.058 grad(E)=0.331 E(BOND)=23.259 E(ANGL)=16.751 | | E(DIHE)=4.028 E(IMPR)=6.821 E(VDW )=50.596 E(ELEC)=93.831 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=1.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.00076 -0.02090 0.00364 ang. mom. [amu A/ps] : -53854.54361 -17772.45226 -9818.18353 kin. ener. [Kcal/mol] : 0.12807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-14509.411 E(kin)=1057.743 temperature=74.627 | | Etotal =-15567.154 grad(E)=16.495 E(BOND)=905.091 E(ANGL)=525.161 | | E(DIHE)=2238.527 E(IMPR)=142.013 E(VDW )=1209.976 E(ELEC)=-20618.639 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14875.811 E(kin)=1076.445 temperature=75.947 | | Etotal =-15952.256 grad(E)=14.161 E(BOND)=817.607 E(ANGL)=448.549 | | E(DIHE)=2235.274 E(IMPR)=115.834 E(VDW )=1321.634 E(ELEC)=-20921.976 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=25.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14741.519 E(kin)=1107.325 temperature=78.126 | | Etotal =-15848.845 grad(E)=14.722 E(BOND)=820.698 E(ANGL)=460.635 | | E(DIHE)=2239.048 E(IMPR)=120.684 E(VDW )=1245.022 E(ELEC)=-20765.081 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=23.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.603 E(kin)=26.880 temperature=1.896 | | Etotal =95.672 grad(E)=0.453 E(BOND)=22.427 E(ANGL)=19.890 | | E(DIHE)=1.728 E(IMPR)=5.715 E(VDW )=42.069 E(ELEC)=99.050 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=1.782 | | 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 642235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14931.617 E(kin)=1073.345 temperature=75.728 | | Etotal =-16004.962 grad(E)=14.054 E(BOND)=823.912 E(ANGL)=440.955 | | E(DIHE)=2228.044 E(IMPR)=130.279 E(VDW )=1361.252 E(ELEC)=-21018.734 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14911.858 E(kin)=1069.765 temperature=75.476 | | Etotal =-15981.624 grad(E)=14.190 E(BOND)=804.658 E(ANGL)=441.060 | | E(DIHE)=2228.164 E(IMPR)=116.299 E(VDW )=1359.725 E(ELEC)=-20962.694 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=24.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.248 E(kin)=11.703 temperature=0.826 | | Etotal =16.833 grad(E)=0.189 E(BOND)=16.803 E(ANGL)=10.237 | | E(DIHE)=3.932 E(IMPR)=4.307 E(VDW )=15.772 E(ELEC)=27.523 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14826.689 E(kin)=1088.545 temperature=76.801 | | Etotal =-15915.234 grad(E)=14.456 E(BOND)=812.678 E(ANGL)=450.847 | | E(DIHE)=2233.606 E(IMPR)=118.491 E(VDW )=1302.374 E(ELEC)=-20863.887 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=24.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.122 E(kin)=27.972 temperature=1.974 | | Etotal =95.529 grad(E)=0.437 E(BOND)=21.377 E(ANGL)=18.601 | | E(DIHE)=6.232 E(IMPR)=5.515 E(VDW )=65.563 E(ELEC)=122.666 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14921.408 E(kin)=1067.765 temperature=75.335 | | Etotal =-15989.172 grad(E)=14.183 E(BOND)=810.797 E(ANGL)=437.847 | | E(DIHE)=2234.365 E(IMPR)=115.122 E(VDW )=1302.836 E(ELEC)=-20919.889 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=22.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14940.229 E(kin)=1061.801 temperature=74.914 | | Etotal =-16002.030 grad(E)=14.111 E(BOND)=803.645 E(ANGL)=441.311 | | E(DIHE)=2229.263 E(IMPR)=116.976 E(VDW )=1329.092 E(ELEC)=-20952.205 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=23.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.157 E(kin)=9.558 temperature=0.674 | | Etotal =13.370 grad(E)=0.161 E(BOND)=15.683 E(ANGL)=8.424 | | E(DIHE)=2.673 E(IMPR)=4.213 E(VDW )=15.775 E(ELEC)=27.700 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.520 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14864.536 E(kin)=1079.630 temperature=76.172 | | Etotal =-15944.166 grad(E)=14.341 E(BOND)=809.667 E(ANGL)=447.668 | | E(DIHE)=2232.158 E(IMPR)=117.986 E(VDW )=1311.280 E(ELEC)=-20893.326 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=23.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.403 E(kin)=26.665 temperature=1.881 | | Etotal =88.417 grad(E)=0.403 E(BOND)=20.119 E(ANGL)=16.569 | | E(DIHE)=5.698 E(IMPR)=5.167 E(VDW )=55.743 E(ELEC)=109.638 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.242 | | 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 643487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14924.897 E(kin)=1055.908 temperature=74.498 | | Etotal =-15980.805 grad(E)=14.281 E(BOND)=816.314 E(ANGL)=454.829 | | E(DIHE)=2232.825 E(IMPR)=122.656 E(VDW )=1288.941 E(ELEC)=-20923.937 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14919.576 E(kin)=1063.256 temperature=75.016 | | Etotal =-15982.832 grad(E)=14.185 E(BOND)=801.891 E(ANGL)=441.017 | | E(DIHE)=2237.325 E(IMPR)=119.655 E(VDW )=1281.320 E(ELEC)=-20891.866 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=21.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.084 E(kin)=7.499 temperature=0.529 | | Etotal =8.464 grad(E)=0.094 E(BOND)=15.874 E(ANGL)=8.982 | | E(DIHE)=3.163 E(IMPR)=5.821 E(VDW )=11.237 E(ELEC)=21.211 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14878.296 E(kin)=1075.537 temperature=75.883 | | Etotal =-15953.833 grad(E)=14.302 E(BOND)=807.723 E(ANGL)=446.006 | | E(DIHE)=2233.450 E(IMPR)=118.403 E(VDW )=1303.790 E(ELEC)=-20892.961 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=23.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.570 E(kin)=24.446 temperature=1.725 | | Etotal =78.495 grad(E)=0.359 E(BOND)=19.440 E(ANGL)=15.309 | | E(DIHE)=5.644 E(IMPR)=5.387 E(VDW )=50.302 E(ELEC)=95.542 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.323 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : -0.00059 -0.00106 -0.00078 ang. mom. [amu A/ps] : 4820.26509 -5161.43867 22329.09806 kin. ener. [Kcal/mol] : 0.00059 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-15277.172 E(kin)=703.632 temperature=49.644 | | Etotal =-15980.805 grad(E)=14.281 E(BOND)=816.314 E(ANGL)=454.829 | | E(DIHE)=2232.825 E(IMPR)=122.656 E(VDW )=1288.941 E(ELEC)=-20923.937 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15665.679 E(kin)=727.634 temperature=51.337 | | Etotal =-16393.312 grad(E)=11.544 E(BOND)=731.281 E(ANGL)=363.462 | | E(DIHE)=2224.490 E(IMPR)=92.562 E(VDW )=1313.073 E(ELEC)=-21147.020 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=21.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15524.678 E(kin)=756.097 temperature=53.345 | | Etotal =-16280.776 grad(E)=12.165 E(BOND)=728.925 E(ANGL)=376.047 | | E(DIHE)=2228.710 E(IMPR)=102.812 E(VDW )=1275.819 E(ELEC)=-21020.175 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=22.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.756 E(kin)=27.327 temperature=1.928 | | Etotal =96.210 grad(E)=0.552 E(BOND)=19.898 E(ANGL)=18.529 | | E(DIHE)=4.180 E(IMPR)=6.302 E(VDW )=20.749 E(ELEC)=75.374 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=0.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15699.473 E(kin)=711.312 temperature=50.186 | | Etotal =-16410.785 grad(E)=11.470 E(BOND)=741.388 E(ANGL)=353.500 | | E(DIHE)=2222.097 E(IMPR)=98.508 E(VDW )=1404.684 E(ELEC)=-21255.583 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=20.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15683.497 E(kin)=712.328 temperature=50.257 | | Etotal =-16395.825 grad(E)=11.570 E(BOND)=718.791 E(ANGL)=362.703 | | E(DIHE)=2222.227 E(IMPR)=96.758 E(VDW )=1379.784 E(ELEC)=-21204.784 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.603 E(kin)=11.008 temperature=0.777 | | Etotal =13.976 grad(E)=0.245 E(BOND)=14.624 E(ANGL)=7.124 | | E(DIHE)=1.583 E(IMPR)=3.014 E(VDW )=29.241 E(ELEC)=36.678 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15604.088 E(kin)=734.213 temperature=51.801 | | Etotal =-16338.300 grad(E)=11.868 E(BOND)=723.858 E(ANGL)=369.375 | | E(DIHE)=2225.469 E(IMPR)=99.785 E(VDW )=1327.802 E(ELEC)=-21112.479 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=22.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.222 E(kin)=30.214 temperature=2.132 | | Etotal =89.638 grad(E)=0.520 E(BOND)=18.182 E(ANGL)=15.542 | | E(DIHE)=4.527 E(IMPR)=5.794 E(VDW )=57.836 E(ELEC)=109.697 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=1.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15696.324 E(kin)=718.125 temperature=50.666 | | Etotal =-16414.449 grad(E)=11.410 E(BOND)=721.679 E(ANGL)=357.681 | | E(DIHE)=2233.350 E(IMPR)=98.426 E(VDW )=1394.041 E(ELEC)=-21247.362 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=23.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15700.010 E(kin)=708.502 temperature=49.987 | | Etotal =-16408.512 grad(E)=11.508 E(BOND)=716.905 E(ANGL)=359.657 | | E(DIHE)=2226.395 E(IMPR)=96.768 E(VDW )=1408.283 E(ELEC)=-21243.037 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=21.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.855 E(kin)=9.248 temperature=0.652 | | Etotal =9.231 grad(E)=0.157 E(BOND)=12.327 E(ANGL)=7.297 | | E(DIHE)=3.387 E(IMPR)=2.203 E(VDW )=7.727 E(ELEC)=10.723 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15636.062 E(kin)=725.643 temperature=51.197 | | Etotal =-16361.704 grad(E)=11.748 E(BOND)=721.540 E(ANGL)=366.136 | | E(DIHE)=2225.777 E(IMPR)=98.780 E(VDW )=1354.629 E(ELEC)=-21155.999 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=22.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.394 E(kin)=28.000 temperature=1.976 | | Etotal =80.502 grad(E)=0.466 E(BOND)=16.786 E(ANGL)=14.134 | | E(DIHE)=4.204 E(IMPR)=5.101 E(VDW )=60.739 E(ELEC)=108.851 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=1.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15669.502 E(kin)=695.690 temperature=49.083 | | Etotal =-16365.191 grad(E)=11.825 E(BOND)=728.759 E(ANGL)=372.813 | | E(DIHE)=2231.995 E(IMPR)=104.620 E(VDW )=1350.613 E(ELEC)=-21179.473 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=20.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15687.656 E(kin)=705.030 temperature=49.742 | | Etotal =-16392.686 grad(E)=11.551 E(BOND)=712.591 E(ANGL)=359.203 | | E(DIHE)=2234.001 E(IMPR)=97.098 E(VDW )=1365.945 E(ELEC)=-21189.564 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.746 E(kin)=8.290 temperature=0.585 | | Etotal =11.820 grad(E)=0.126 E(BOND)=13.687 E(ANGL)=5.098 | | E(DIHE)=2.173 E(IMPR)=3.291 E(VDW )=15.696 E(ELEC)=22.783 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=1.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15648.960 E(kin)=720.489 temperature=50.833 | | Etotal =-16369.450 grad(E)=11.699 E(BOND)=719.303 E(ANGL)=364.402 | | E(DIHE)=2227.833 E(IMPR)=98.359 E(VDW )=1357.458 E(ELEC)=-21164.390 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=22.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.189 E(kin)=26.170 temperature=1.846 | | Etotal =71.241 grad(E)=0.417 E(BOND)=16.528 E(ANGL)=12.859 | | E(DIHE)=5.208 E(IMPR)=4.770 E(VDW )=53.409 E(ELEC)=96.059 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=1.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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 4755 SELRPN: 849 atoms have been selected out of 4755 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 4755 SELRPN: 849 atoms have been selected out of 4755 SELRPN: 849 atoms have been selected out of 4755 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 SELRPN: 4755 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 SELRPN: 5 atoms have been selected out of 4755 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 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 SELRPN: 7 atoms have been selected out of 4755 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 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 SELRPN: 6 atoms have been selected out of 4755 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 95 atoms have been selected out of 4755 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 SELRPN: 102 atoms have been selected out of 4755 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4755 atoms have been selected out of 4755 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= 14265 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/ps] : 0.00465 -0.00334 -0.00668 ang. mom. [amu A/ps] : 53684.57641 -5420.62305 74424.50968 kin. ener. [Kcal/mol] : 0.02200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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)=-16004.638 E(kin)=360.553 temperature=25.438 | | Etotal =-16365.191 grad(E)=11.825 E(BOND)=728.759 E(ANGL)=372.813 | | E(DIHE)=2231.995 E(IMPR)=104.620 E(VDW )=1350.613 E(ELEC)=-21179.473 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=20.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16404.537 E(kin)=369.379 temperature=26.061 | | Etotal =-16773.916 grad(E)=8.168 E(BOND)=636.321 E(ANGL)=287.642 | | E(DIHE)=2224.669 E(IMPR)=77.271 E(VDW )=1397.914 E(ELEC)=-21422.308 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=20.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16262.106 E(kin)=402.837 temperature=28.422 | | Etotal =-16664.944 grad(E)=8.888 E(BOND)=641.836 E(ANGL)=296.824 | | E(DIHE)=2227.692 E(IMPR)=81.875 E(VDW )=1349.089 E(ELEC)=-21289.180 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=21.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.425 E(kin)=27.716 temperature=1.955 | | Etotal =98.608 grad(E)=0.734 E(BOND)=17.957 E(ANGL)=18.836 | | E(DIHE)=2.171 E(IMPR)=4.365 E(VDW )=22.895 E(ELEC)=79.965 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=0.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16452.269 E(kin)=356.481 temperature=25.151 | | Etotal =-16808.750 grad(E)=7.794 E(BOND)=642.683 E(ANGL)=273.845 | | E(DIHE)=2220.097 E(IMPR)=74.013 E(VDW )=1452.657 E(ELEC)=-21496.288 | | E(HARM)=0.000 E(CDIH)=4.884 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16432.373 E(kin)=359.718 temperature=25.379 | | Etotal =-16792.092 grad(E)=8.001 E(BOND)=629.499 E(ANGL)=277.066 | | E(DIHE)=2220.186 E(IMPR)=75.929 E(VDW )=1435.439 E(ELEC)=-21456.048 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=21.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.332 E(kin)=6.763 temperature=0.477 | | Etotal =12.907 grad(E)=0.225 E(BOND)=11.208 E(ANGL)=6.076 | | E(DIHE)=1.743 E(IMPR)=2.685 E(VDW )=18.257 E(ELEC)=27.210 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=0.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16347.240 E(kin)=381.278 temperature=26.900 | | Etotal =-16728.518 grad(E)=8.445 E(BOND)=635.668 E(ANGL)=286.945 | | E(DIHE)=2223.939 E(IMPR)=78.902 E(VDW )=1392.264 E(ELEC)=-21372.614 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=21.484 | | 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)=121.226 E(kin)=29.526 temperature=2.083 | | Etotal =94.798 grad(E)=0.701 E(BOND)=16.189 E(ANGL)=17.130 | | E(DIHE)=4.238 E(IMPR)=4.687 E(VDW )=47.883 E(ELEC)=102.609 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=0.726 | | 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 647864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16444.187 E(kin)=362.094 temperature=25.547 | | Etotal =-16806.280 grad(E)=7.792 E(BOND)=628.105 E(ANGL)=275.503 | | E(DIHE)=2220.827 E(IMPR)=72.734 E(VDW )=1383.223 E(ELEC)=-21414.049 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=21.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16451.857 E(kin)=353.515 temperature=24.942 | | Etotal =-16805.371 grad(E)=7.885 E(BOND)=625.481 E(ANGL)=276.184 | | E(DIHE)=2219.431 E(IMPR)=76.060 E(VDW )=1430.067 E(ELEC)=-21458.356 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=20.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.823 E(kin)=4.784 temperature=0.338 | | Etotal =6.392 grad(E)=0.130 E(BOND)=9.597 E(ANGL)=4.140 | | E(DIHE)=1.011 E(IMPR)=2.051 E(VDW )=20.135 E(ELEC)=23.672 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=1.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16382.112 E(kin)=372.023 temperature=26.248 | | Etotal =-16754.136 grad(E)=8.258 E(BOND)=632.272 E(ANGL)=283.358 | | E(DIHE)=2222.436 E(IMPR)=77.955 E(VDW )=1404.865 E(ELEC)=-21401.195 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=21.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.608 E(kin)=27.570 temperature=1.945 | | Etotal =85.541 grad(E)=0.635 E(BOND)=15.116 E(ANGL)=15.069 | | E(DIHE)=4.103 E(IMPR)=4.224 E(VDW )=44.511 E(ELEC)=94.019 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=0.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16422.372 E(kin)=342.962 temperature=24.197 | | Etotal =-16765.334 grad(E)=8.319 E(BOND)=635.319 E(ANGL)=281.191 | | E(DIHE)=2222.555 E(IMPR)=81.369 E(VDW )=1363.013 E(ELEC)=-21374.416 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=20.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16437.727 E(kin)=351.417 temperature=24.794 | | Etotal =-16789.145 grad(E)=7.961 E(BOND)=623.943 E(ANGL)=277.918 | | E(DIHE)=2222.120 E(IMPR)=77.056 E(VDW )=1366.384 E(ELEC)=-21382.391 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=21.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.009 E(kin)=3.380 temperature=0.238 | | Etotal =9.177 grad(E)=0.108 E(BOND)=10.009 E(ANGL)=3.065 | | E(DIHE)=1.577 E(IMPR)=2.072 E(VDW )=5.925 E(ELEC)=12.667 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=0.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16396.016 E(kin)=366.872 temperature=25.884 | | Etotal =-16762.888 grad(E)=8.184 E(BOND)=630.190 E(ANGL)=281.998 | | E(DIHE)=2222.357 E(IMPR)=77.730 E(VDW )=1395.245 E(ELEC)=-21396.494 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=21.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.832 E(kin)=25.545 temperature=1.802 | | Etotal =75.755 grad(E)=0.567 E(BOND)=14.471 E(ANGL)=13.349 | | E(DIHE)=3.642 E(IMPR)=3.822 E(VDW )=42.100 E(ELEC)=82.074 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=0.919 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.94086 -1.12387 -22.57701 velocity [A/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= 14265 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16765.334 grad(E)=8.319 E(BOND)=635.319 E(ANGL)=281.191 | | E(DIHE)=2222.555 E(IMPR)=81.369 E(VDW )=1363.013 E(ELEC)=-21374.416 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=20.201 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16773.500 grad(E)=8.016 E(BOND)=631.680 E(ANGL)=277.846 | | E(DIHE)=2222.571 E(IMPR)=80.478 E(VDW )=1362.894 E(ELEC)=-21374.584 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=20.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16833.276 grad(E)=5.542 E(BOND)=603.909 E(ANGL)=254.097 | | E(DIHE)=2222.764 E(IMPR)=74.667 E(VDW )=1361.924 E(ELEC)=-21376.096 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=20.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16878.781 grad(E)=4.688 E(BOND)=575.715 E(ANGL)=240.548 | | E(DIHE)=2223.384 E(IMPR)=74.640 E(VDW )=1360.565 E(ELEC)=-21379.000 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=20.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16893.496 grad(E)=7.202 E(BOND)=556.791 E(ANGL)=236.476 | | E(DIHE)=2223.057 E(IMPR)=85.901 E(VDW )=1358.919 E(ELEC)=-21380.015 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=20.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16901.415 grad(E)=4.177 E(BOND)=561.779 E(ANGL)=237.317 | | E(DIHE)=2223.155 E(IMPR)=71.129 E(VDW )=1359.483 E(ELEC)=-21379.638 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=20.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.954 grad(E)=2.358 E(BOND)=550.155 E(ANGL)=230.447 | | E(DIHE)=2222.660 E(IMPR)=65.989 E(VDW )=1358.349 E(ELEC)=-21379.875 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=20.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16932.448 grad(E)=2.715 E(BOND)=547.747 E(ANGL)=228.064 | | E(DIHE)=2222.366 E(IMPR)=66.435 E(VDW )=1357.653 E(ELEC)=-21380.053 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=20.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.001 grad(E)=3.488 E(BOND)=543.293 E(ANGL)=224.256 | | E(DIHE)=2222.290 E(IMPR)=67.089 E(VDW )=1356.255 E(ELEC)=-21381.171 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=20.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16943.415 grad(E)=2.888 E(BOND)=543.676 E(ANGL)=224.640 | | E(DIHE)=2222.286 E(IMPR)=65.466 E(VDW )=1356.468 E(ELEC)=-21380.989 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=20.140 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.731 grad(E)=2.737 E(BOND)=540.383 E(ANGL)=221.320 | | E(DIHE)=2222.372 E(IMPR)=64.852 E(VDW )=1354.951 E(ELEC)=-21383.434 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=20.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.743 grad(E)=2.826 E(BOND)=540.351 E(ANGL)=221.253 | | E(DIHE)=2222.377 E(IMPR)=65.066 E(VDW )=1354.905 E(ELEC)=-21383.514 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=20.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16968.419 grad(E)=2.065 E(BOND)=538.785 E(ANGL)=217.826 | | E(DIHE)=2222.312 E(IMPR)=62.897 E(VDW )=1352.860 E(ELEC)=-21387.957 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=20.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.414 grad(E)=2.608 E(BOND)=539.201 E(ANGL)=217.252 | | E(DIHE)=2222.317 E(IMPR)=64.228 E(VDW )=1352.218 E(ELEC)=-21389.514 | | E(HARM)=0.000 E(CDIH)=4.561 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.078 grad(E)=3.035 E(BOND)=539.636 E(ANGL)=215.181 | | E(DIHE)=2222.000 E(IMPR)=65.958 E(VDW )=1349.743 E(ELEC)=-21396.688 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=20.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16979.602 grad(E)=2.427 E(BOND)=539.107 E(ANGL)=215.268 | | E(DIHE)=2222.048 E(IMPR)=64.142 E(VDW )=1350.158 E(ELEC)=-21395.368 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=20.423 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.487 grad(E)=1.814 E(BOND)=539.123 E(ANGL)=213.597 | | E(DIHE)=2221.699 E(IMPR)=62.306 E(VDW )=1348.379 E(ELEC)=-21401.617 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=20.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.118 grad(E)=2.462 E(BOND)=540.490 E(ANGL)=213.573 | | E(DIHE)=2221.552 E(IMPR)=63.573 E(VDW )=1347.578 E(ELEC)=-21404.928 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=20.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17007.270 grad(E)=2.535 E(BOND)=540.788 E(ANGL)=211.994 | | E(DIHE)=2221.690 E(IMPR)=63.485 E(VDW )=1345.677 E(ELEC)=-21415.693 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=20.493 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.302 grad(E)=2.659 E(BOND)=540.967 E(ANGL)=212.054 | | E(DIHE)=2221.700 E(IMPR)=63.817 E(VDW )=1345.608 E(ELEC)=-21416.227 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=20.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17013.782 grad(E)=4.065 E(BOND)=544.066 E(ANGL)=211.483 | | E(DIHE)=2221.272 E(IMPR)=68.771 E(VDW )=1344.431 E(ELEC)=-21428.419 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=20.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17016.495 grad(E)=2.462 E(BOND)=541.979 E(ANGL)=211.172 | | E(DIHE)=2221.401 E(IMPR)=63.729 E(VDW )=1344.705 E(ELEC)=-21424.141 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=20.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.817 grad(E)=1.457 E(BOND)=543.506 E(ANGL)=209.613 | | E(DIHE)=2221.379 E(IMPR)=61.945 E(VDW )=1344.085 E(ELEC)=-21430.960 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=20.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17026.138 grad(E)=1.695 E(BOND)=544.372 E(ANGL)=209.533 | | E(DIHE)=2221.380 E(IMPR)=62.431 E(VDW )=1344.006 E(ELEC)=-21432.475 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=20.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17031.888 grad(E)=1.305 E(BOND)=544.384 E(ANGL)=208.326 | | E(DIHE)=2221.122 E(IMPR)=61.735 E(VDW )=1343.736 E(ELEC)=-21435.660 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=20.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17032.297 grad(E)=1.657 E(BOND)=544.839 E(ANGL)=208.181 | | E(DIHE)=2221.046 E(IMPR)=62.291 E(VDW )=1343.681 E(ELEC)=-21436.762 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=20.150 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17038.316 grad(E)=1.972 E(BOND)=543.857 E(ANGL)=207.099 | | E(DIHE)=2221.163 E(IMPR)=62.803 E(VDW )=1343.233 E(ELEC)=-21440.680 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=19.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.319 grad(E)=2.019 E(BOND)=543.863 E(ANGL)=207.092 | | E(DIHE)=2221.167 E(IMPR)=62.902 E(VDW )=1343.226 E(ELEC)=-21440.774 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=19.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17044.790 grad(E)=1.804 E(BOND)=542.371 E(ANGL)=206.940 | | E(DIHE)=2221.230 E(IMPR)=61.981 E(VDW )=1343.246 E(ELEC)=-21444.641 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=19.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17044.826 grad(E)=1.942 E(BOND)=542.349 E(ANGL)=207.003 | | E(DIHE)=2221.238 E(IMPR)=62.197 E(VDW )=1343.263 E(ELEC)=-21444.952 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=19.814 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.296 grad(E)=2.074 E(BOND)=540.382 E(ANGL)=207.431 | | E(DIHE)=2221.104 E(IMPR)=62.365 E(VDW )=1343.712 E(ELEC)=-21449.268 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=19.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17050.342 grad(E)=1.892 E(BOND)=540.444 E(ANGL)=207.333 | | E(DIHE)=2221.112 E(IMPR)=62.029 E(VDW )=1343.660 E(ELEC)=-21448.906 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=19.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.386 grad(E)=1.775 E(BOND)=539.291 E(ANGL)=207.828 | | E(DIHE)=2221.013 E(IMPR)=62.186 E(VDW )=1344.422 E(ELEC)=-21452.931 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=19.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.608 grad(E)=1.402 E(BOND)=539.288 E(ANGL)=207.622 | | E(DIHE)=2221.028 E(IMPR)=61.546 E(VDW )=1344.258 E(ELEC)=-21452.185 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=19.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.995 grad(E)=1.008 E(BOND)=538.450 E(ANGL)=207.353 | | E(DIHE)=2220.948 E(IMPR)=60.857 E(VDW )=1344.555 E(ELEC)=-21453.856 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=19.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17058.849 grad(E)=1.428 E(BOND)=538.234 E(ANGL)=207.458 | | E(DIHE)=2220.901 E(IMPR)=61.328 E(VDW )=1344.841 E(ELEC)=-21455.211 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=19.433 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17062.895 grad(E)=2.009 E(BOND)=537.547 E(ANGL)=206.534 | | E(DIHE)=2220.725 E(IMPR)=62.292 E(VDW )=1345.697 E(ELEC)=-21459.221 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=19.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17062.903 grad(E)=1.920 E(BOND)=537.545 E(ANGL)=206.551 | | E(DIHE)=2220.732 E(IMPR)=62.128 E(VDW )=1345.655 E(ELEC)=-21459.046 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=19.451 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.182 grad(E)=1.133 E(BOND)=537.957 E(ANGL)=206.146 | | E(DIHE)=2220.595 E(IMPR)=60.967 E(VDW )=1346.806 E(ELEC)=-21464.232 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17068.712 grad(E)=1.392 E(BOND)=538.615 E(ANGL)=206.283 | | E(DIHE)=2220.549 E(IMPR)=61.328 E(VDW )=1347.370 E(ELEC)=-21466.464 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=19.564 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.144 grad(E)=1.052 E(BOND)=539.419 E(ANGL)=205.949 | | E(DIHE)=2220.398 E(IMPR)=60.932 E(VDW )=1348.433 E(ELEC)=-21471.921 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=19.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.263 grad(E)=1.534 E(BOND)=540.947 E(ANGL)=206.212 | | E(DIHE)=2220.293 E(IMPR)=61.528 E(VDW )=1349.398 E(ELEC)=-21476.350 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=19.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.749 grad(E)=2.751 E(BOND)=543.688 E(ANGL)=206.216 | | E(DIHE)=2220.274 E(IMPR)=63.707 E(VDW )=1351.751 E(ELEC)=-21485.163 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=19.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17077.468 grad(E)=1.448 E(BOND)=542.113 E(ANGL)=205.968 | | E(DIHE)=2220.273 E(IMPR)=61.187 E(VDW )=1350.701 E(ELEC)=-21481.449 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=19.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.062 grad(E)=1.051 E(BOND)=542.297 E(ANGL)=205.321 | | E(DIHE)=2220.420 E(IMPR)=60.438 E(VDW )=1351.799 E(ELEC)=-21485.090 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=19.794 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17081.334 grad(E)=1.330 E(BOND)=542.658 E(ANGL)=205.284 | | E(DIHE)=2220.481 E(IMPR)=60.639 E(VDW )=1352.226 E(ELEC)=-21486.397 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=19.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17084.510 grad(E)=1.342 E(BOND)=542.977 E(ANGL)=204.559 | | E(DIHE)=2220.384 E(IMPR)=60.286 E(VDW )=1353.523 E(ELEC)=-21489.998 | | E(HARM)=0.000 E(CDIH)=3.915 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17084.513 grad(E)=1.302 E(BOND)=542.947 E(ANGL)=204.567 | | E(DIHE)=2220.386 E(IMPR)=60.237 E(VDW )=1353.482 E(ELEC)=-21489.891 | | E(HARM)=0.000 E(CDIH)=3.917 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17087.218 grad(E)=1.417 E(BOND)=543.220 E(ANGL)=204.364 | | E(DIHE)=2219.955 E(IMPR)=60.677 E(VDW )=1354.603 E(ELEC)=-21493.833 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17087.250 grad(E)=1.272 E(BOND)=543.128 E(ANGL)=204.342 | | E(DIHE)=2219.996 E(IMPR)=60.457 E(VDW )=1354.486 E(ELEC)=-21493.447 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=19.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.926 grad(E)=1.272 E(BOND)=543.000 E(ANGL)=204.328 | | E(DIHE)=2219.854 E(IMPR)=60.174 E(VDW )=1355.559 E(ELEC)=-21496.715 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=19.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17089.927 grad(E)=1.300 E(BOND)=543.009 E(ANGL)=204.336 | | E(DIHE)=2219.851 E(IMPR)=60.205 E(VDW )=1355.585 E(ELEC)=-21496.789 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=19.895 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17092.236 grad(E)=1.538 E(BOND)=542.278 E(ANGL)=203.924 | | E(DIHE)=2219.851 E(IMPR)=60.541 E(VDW )=1356.783 E(ELEC)=-21499.572 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=19.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.281 grad(E)=1.343 E(BOND)=542.308 E(ANGL)=203.936 | | E(DIHE)=2219.850 E(IMPR)=60.286 E(VDW )=1356.631 E(ELEC)=-21499.237 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=19.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17095.050 grad(E)=0.864 E(BOND)=541.431 E(ANGL)=203.320 | | E(DIHE)=2219.725 E(IMPR)=60.155 E(VDW )=1357.723 E(ELEC)=-21501.386 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=19.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17095.140 grad(E)=1.009 E(BOND)=541.373 E(ANGL)=203.276 | | E(DIHE)=2219.701 E(IMPR)=60.391 E(VDW )=1357.972 E(ELEC)=-21501.846 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=19.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17097.399 grad(E)=0.689 E(BOND)=540.604 E(ANGL)=202.780 | | E(DIHE)=2219.472 E(IMPR)=60.045 E(VDW )=1358.808 E(ELEC)=-21503.067 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=19.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17097.826 grad(E)=0.930 E(BOND)=540.465 E(ANGL)=202.701 | | E(DIHE)=2219.328 E(IMPR)=60.198 E(VDW )=1359.393 E(ELEC)=-21503.873 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=19.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-17099.288 grad(E)=1.553 E(BOND)=540.372 E(ANGL)=202.301 | | E(DIHE)=2219.236 E(IMPR)=60.538 E(VDW )=1361.064 E(ELEC)=-21506.861 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=19.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17099.505 grad(E)=1.116 E(BOND)=540.272 E(ANGL)=202.323 | | E(DIHE)=2219.256 E(IMPR)=60.078 E(VDW )=1360.610 E(ELEC)=-21506.072 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=19.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.256 grad(E)=0.958 E(BOND)=540.510 E(ANGL)=202.232 | | E(DIHE)=2219.330 E(IMPR)=59.695 E(VDW )=1361.949 E(ELEC)=-21509.065 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=19.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.259 grad(E)=0.999 E(BOND)=540.536 E(ANGL)=202.238 | | E(DIHE)=2219.334 E(IMPR)=59.723 E(VDW )=1362.010 E(ELEC)=-21509.197 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=19.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.266 grad(E)=0.733 E(BOND)=540.673 E(ANGL)=202.217 | | E(DIHE)=2219.298 E(IMPR)=59.433 E(VDW )=1363.076 E(ELEC)=-21511.970 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=19.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.716 grad(E)=1.040 E(BOND)=541.063 E(ANGL)=202.407 | | E(DIHE)=2219.282 E(IMPR)=59.704 E(VDW )=1363.905 E(ELEC)=-21514.040 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=19.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17105.277 grad(E)=1.436 E(BOND)=541.555 E(ANGL)=202.641 | | E(DIHE)=2219.093 E(IMPR)=59.849 E(VDW )=1365.908 E(ELEC)=-21518.289 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=19.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17105.517 grad(E)=1.015 E(BOND)=541.294 E(ANGL)=202.485 | | E(DIHE)=2219.140 E(IMPR)=59.401 E(VDW )=1365.357 E(ELEC)=-21517.155 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=19.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.270 grad(E)=0.847 E(BOND)=541.612 E(ANGL)=202.313 | | E(DIHE)=2219.152 E(IMPR)=59.093 E(VDW )=1366.837 E(ELEC)=-21520.362 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17107.271 grad(E)=0.865 E(BOND)=541.629 E(ANGL)=202.315 | | E(DIHE)=2219.152 E(IMPR)=59.106 E(VDW )=1366.871 E(ELEC)=-21520.433 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17108.831 grad(E)=0.863 E(BOND)=541.947 E(ANGL)=202.139 | | E(DIHE)=2219.299 E(IMPR)=58.881 E(VDW )=1368.056 E(ELEC)=-21523.326 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=19.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.914 grad(E)=1.084 E(BOND)=542.130 E(ANGL)=202.142 | | E(DIHE)=2219.344 E(IMPR)=59.021 E(VDW )=1368.410 E(ELEC)=-21524.163 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17110.114 grad(E)=1.205 E(BOND)=542.898 E(ANGL)=202.212 | | E(DIHE)=2219.401 E(IMPR)=58.966 E(VDW )=1370.185 E(ELEC)=-21527.987 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=19.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.208 grad(E)=0.921 E(BOND)=542.678 E(ANGL)=202.158 | | E(DIHE)=2219.387 E(IMPR)=58.737 E(VDW )=1369.800 E(ELEC)=-21527.176 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=19.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.608 grad(E)=0.634 E(BOND)=542.753 E(ANGL)=202.067 | | E(DIHE)=2219.280 E(IMPR)=58.524 E(VDW )=1370.872 E(ELEC)=-21529.263 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=19.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.079 grad(E)=0.871 E(BOND)=543.103 E(ANGL)=202.144 | | E(DIHE)=2219.181 E(IMPR)=58.748 E(VDW )=1371.983 E(ELEC)=-21531.362 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=20.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17113.405 grad(E)=1.206 E(BOND)=542.795 E(ANGL)=201.831 | | E(DIHE)=2219.165 E(IMPR)=58.791 E(VDW )=1374.160 E(ELEC)=-21534.347 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=20.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17113.465 grad(E)=0.988 E(BOND)=542.790 E(ANGL)=201.844 | | E(DIHE)=2219.167 E(IMPR)=58.610 E(VDW )=1373.779 E(ELEC)=-21533.836 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=20.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17114.831 grad(E)=0.840 E(BOND)=542.301 E(ANGL)=201.620 | | E(DIHE)=2219.169 E(IMPR)=58.321 E(VDW )=1375.690 E(ELEC)=-21536.232 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=20.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.831 grad(E)=0.828 E(BOND)=542.303 E(ANGL)=201.621 | | E(DIHE)=2219.169 E(IMPR)=58.313 E(VDW )=1375.663 E(ELEC)=-21536.199 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=20.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.107 grad(E)=0.627 E(BOND)=541.939 E(ANGL)=201.663 | | E(DIHE)=2219.092 E(IMPR)=58.170 E(VDW )=1377.104 E(ELEC)=-21538.335 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=20.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17116.262 grad(E)=0.841 E(BOND)=541.890 E(ANGL)=201.760 | | E(DIHE)=2219.056 E(IMPR)=58.338 E(VDW )=1377.825 E(ELEC)=-21539.382 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=20.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17117.302 grad(E)=1.038 E(BOND)=542.099 E(ANGL)=201.955 | | E(DIHE)=2218.899 E(IMPR)=58.532 E(VDW )=1380.088 E(ELEC)=-21543.045 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=19.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17117.386 grad(E)=0.795 E(BOND)=541.994 E(ANGL)=201.873 | | E(DIHE)=2218.931 E(IMPR)=58.296 E(VDW )=1379.595 E(ELEC)=-21542.260 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=19.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.573 grad(E)=0.663 E(BOND)=542.182 E(ANGL)=201.723 | | E(DIHE)=2218.823 E(IMPR)=58.414 E(VDW )=1381.193 E(ELEC)=-21545.035 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=19.908 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17118.614 grad(E)=0.790 E(BOND)=542.281 E(ANGL)=201.723 | | E(DIHE)=2218.801 E(IMPR)=58.562 E(VDW )=1381.554 E(ELEC)=-21545.651 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=19.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17119.857 grad(E)=0.822 E(BOND)=542.392 E(ANGL)=201.667 | | E(DIHE)=2218.788 E(IMPR)=58.511 E(VDW )=1383.536 E(ELEC)=-21548.763 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=19.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17119.857 grad(E)=0.842 E(BOND)=542.402 E(ANGL)=201.671 | | E(DIHE)=2218.788 E(IMPR)=58.527 E(VDW )=1383.586 E(ELEC)=-21548.841 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=19.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.879 grad(E)=0.990 E(BOND)=542.372 E(ANGL)=201.710 | | E(DIHE)=2218.799 E(IMPR)=58.563 E(VDW )=1385.710 E(ELEC)=-21551.866 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17120.913 grad(E)=0.830 E(BOND)=542.341 E(ANGL)=201.677 | | E(DIHE)=2218.796 E(IMPR)=58.440 E(VDW )=1385.384 E(ELEC)=-21551.409 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.136 grad(E)=0.619 E(BOND)=542.526 E(ANGL)=201.893 | | E(DIHE)=2218.787 E(IMPR)=58.358 E(VDW )=1387.130 E(ELEC)=-21554.593 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=19.672 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.184 grad(E)=0.741 E(BOND)=542.635 E(ANGL)=201.984 | | E(DIHE)=2218.787 E(IMPR)=58.466 E(VDW )=1387.556 E(ELEC)=-21555.355 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=19.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17123.075 grad(E)=1.001 E(BOND)=543.271 E(ANGL)=202.245 | | E(DIHE)=2218.797 E(IMPR)=58.738 E(VDW )=1389.369 E(ELEC)=-21559.299 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=19.697 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17123.088 grad(E)=0.891 E(BOND)=543.184 E(ANGL)=202.202 | | E(DIHE)=2218.795 E(IMPR)=58.641 E(VDW )=1389.174 E(ELEC)=-21558.880 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=19.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.076 grad(E)=0.621 E(BOND)=543.888 E(ANGL)=202.421 | | E(DIHE)=2218.769 E(IMPR)=58.446 E(VDW )=1390.861 E(ELEC)=-21562.369 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=19.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17124.084 grad(E)=0.679 E(BOND)=543.982 E(ANGL)=202.458 | | E(DIHE)=2218.767 E(IMPR)=58.478 E(VDW )=1391.037 E(ELEC)=-21562.728 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=19.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.988 grad(E)=0.484 E(BOND)=544.037 E(ANGL)=202.286 | | E(DIHE)=2218.630 E(IMPR)=58.426 E(VDW )=1392.198 E(ELEC)=-21564.464 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.403 grad(E)=0.682 E(BOND)=544.373 E(ANGL)=202.230 | | E(DIHE)=2218.460 E(IMPR)=58.596 E(VDW )=1393.707 E(ELEC)=-21566.679 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=19.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-17126.400 grad(E)=1.082 E(BOND)=544.363 E(ANGL)=201.474 | | E(DIHE)=2218.347 E(IMPR)=59.209 E(VDW )=1396.419 E(ELEC)=-21570.257 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=20.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17126.463 grad(E)=0.859 E(BOND)=544.309 E(ANGL)=201.584 | | E(DIHE)=2218.367 E(IMPR)=58.938 E(VDW )=1395.879 E(ELEC)=-21569.556 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=19.976 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17127.450 grad(E)=0.758 E(BOND)=544.369 E(ANGL)=201.245 | | E(DIHE)=2218.353 E(IMPR)=58.743 E(VDW )=1398.111 E(ELEC)=-21572.441 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=20.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17127.454 grad(E)=0.707 E(BOND)=544.351 E(ANGL)=201.257 | | E(DIHE)=2218.353 E(IMPR)=58.715 E(VDW )=1397.966 E(ELEC)=-21572.256 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=20.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.359 grad(E)=0.545 E(BOND)=544.275 E(ANGL)=201.455 | | E(DIHE)=2218.269 E(IMPR)=58.484 E(VDW )=1399.353 E(ELEC)=-21574.394 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=20.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.484 grad(E)=0.746 E(BOND)=544.326 E(ANGL)=201.622 | | E(DIHE)=2218.227 E(IMPR)=58.547 E(VDW )=1400.104 E(ELEC)=-21575.536 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=20.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17129.156 grad(E)=0.909 E(BOND)=544.258 E(ANGL)=202.042 | | E(DIHE)=2218.048 E(IMPR)=58.820 E(VDW )=1402.269 E(ELEC)=-21578.892 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=20.174 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17129.248 grad(E)=0.647 E(BOND)=544.225 E(ANGL)=201.904 | | E(DIHE)=2218.093 E(IMPR)=58.575 E(VDW )=1401.705 E(ELEC)=-21578.028 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=20.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17130.040 grad(E)=0.446 E(BOND)=543.925 E(ANGL)=201.803 | | E(DIHE)=2218.135 E(IMPR)=58.326 E(VDW )=1402.937 E(ELEC)=-21579.498 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=20.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17130.174 grad(E)=0.601 E(BOND)=543.848 E(ANGL)=201.812 | | E(DIHE)=2218.164 E(IMPR)=58.330 E(VDW )=1403.702 E(ELEC)=-21580.400 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=20.204 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17130.830 grad(E)=0.929 E(BOND)=543.634 E(ANGL)=201.469 | | E(DIHE)=2218.213 E(IMPR)=58.598 E(VDW )=1405.326 E(ELEC)=-21582.448 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=20.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.852 grad(E)=0.781 E(BOND)=543.643 E(ANGL)=201.507 | | E(DIHE)=2218.204 E(IMPR)=58.477 E(VDW )=1405.075 E(ELEC)=-21582.134 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=20.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.610 grad(E)=0.590 E(BOND)=543.674 E(ANGL)=201.289 | | E(DIHE)=2218.193 E(IMPR)=58.520 E(VDW )=1406.459 E(ELEC)=-21584.071 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=20.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.620 grad(E)=0.661 E(BOND)=543.697 E(ANGL)=201.272 | | E(DIHE)=2218.193 E(IMPR)=58.581 E(VDW )=1406.645 E(ELEC)=-21584.327 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=20.241 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.421 grad(E)=0.464 E(BOND)=543.826 E(ANGL)=201.236 | | E(DIHE)=2218.154 E(IMPR)=58.528 E(VDW )=1407.754 E(ELEC)=-21586.167 | | E(HARM)=0.000 E(CDIH)=4.006 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17132.634 grad(E)=0.648 E(BOND)=544.061 E(ANGL)=201.288 | | E(DIHE)=2218.125 E(IMPR)=58.707 E(VDW )=1408.705 E(ELEC)=-21587.717 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=20.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17133.457 grad(E)=0.868 E(BOND)=544.385 E(ANGL)=201.165 | | E(DIHE)=2218.103 E(IMPR)=58.929 E(VDW )=1410.703 E(ELEC)=-21590.945 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=20.227 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.478 grad(E)=0.744 E(BOND)=544.311 E(ANGL)=201.163 | | E(DIHE)=2218.106 E(IMPR)=58.822 E(VDW )=1410.429 E(ELEC)=-21590.508 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=20.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.238 grad(E)=0.706 E(BOND)=544.605 E(ANGL)=200.997 | | E(DIHE)=2218.079 E(IMPR)=58.784 E(VDW )=1412.062 E(ELEC)=-21593.013 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=20.203 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.245 grad(E)=0.639 E(BOND)=544.564 E(ANGL)=201.002 | | E(DIHE)=2218.081 E(IMPR)=58.740 E(VDW )=1411.913 E(ELEC)=-21592.788 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=20.205 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.995 grad(E)=0.487 E(BOND)=544.649 E(ANGL)=200.789 | | E(DIHE)=2218.037 E(IMPR)=58.632 E(VDW )=1412.918 E(ELEC)=-21594.234 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=20.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17135.084 grad(E)=0.653 E(BOND)=544.765 E(ANGL)=200.735 | | E(DIHE)=2218.017 E(IMPR)=58.717 E(VDW )=1413.410 E(ELEC)=-21594.932 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=20.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.697 grad(E)=0.822 E(BOND)=545.092 E(ANGL)=200.764 | | E(DIHE)=2217.955 E(IMPR)=58.896 E(VDW )=1414.910 E(ELEC)=-21597.438 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=20.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17135.745 grad(E)=0.632 E(BOND)=544.988 E(ANGL)=200.739 | | E(DIHE)=2217.967 E(IMPR)=58.741 E(VDW )=1414.588 E(ELEC)=-21596.907 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=20.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.551 grad(E)=0.487 E(BOND)=545.109 E(ANGL)=200.843 | | E(DIHE)=2217.964 E(IMPR)=58.583 E(VDW )=1415.787 E(ELEC)=-21598.912 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=20.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.631 grad(E)=0.641 E(BOND)=545.236 E(ANGL)=200.934 | | E(DIHE)=2217.964 E(IMPR)=58.646 E(VDW )=1416.306 E(ELEC)=-21599.767 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=20.049 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17137.455 grad(E)=0.730 E(BOND)=545.280 E(ANGL)=201.018 | | E(DIHE)=2218.004 E(IMPR)=58.691 E(VDW )=1418.047 E(ELEC)=-21602.459 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=19.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17137.459 grad(E)=0.682 E(BOND)=545.264 E(ANGL)=201.005 | | E(DIHE)=2218.001 E(IMPR)=58.655 E(VDW )=1417.934 E(ELEC)=-21602.288 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=19.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17138.099 grad(E)=0.820 E(BOND)=545.040 E(ANGL)=201.150 | | E(DIHE)=2218.015 E(IMPR)=58.785 E(VDW )=1419.577 E(ELEC)=-21604.523 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=19.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.134 grad(E)=0.656 E(BOND)=545.052 E(ANGL)=201.102 | | E(DIHE)=2218.011 E(IMPR)=58.665 E(VDW )=1419.270 E(ELEC)=-21604.111 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=19.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.839 grad(E)=0.489 E(BOND)=544.677 E(ANGL)=201.114 | | E(DIHE)=2217.983 E(IMPR)=58.445 E(VDW )=1420.559 E(ELEC)=-21605.415 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=19.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.850 grad(E)=0.550 E(BOND)=544.646 E(ANGL)=201.130 | | E(DIHE)=2217.980 E(IMPR)=58.462 E(VDW )=1420.742 E(ELEC)=-21605.598 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=19.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.435 grad(E)=0.601 E(BOND)=544.361 E(ANGL)=201.073 | | E(DIHE)=2217.963 E(IMPR)=58.355 E(VDW )=1421.870 E(ELEC)=-21606.829 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=19.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.452 grad(E)=0.711 E(BOND)=544.328 E(ANGL)=201.076 | | E(DIHE)=2217.961 E(IMPR)=58.390 E(VDW )=1422.095 E(ELEC)=-21607.072 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=19.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.023 grad(E)=0.574 E(BOND)=544.393 E(ANGL)=201.203 | | E(DIHE)=2217.947 E(IMPR)=58.266 E(VDW )=1423.417 E(ELEC)=-21609.017 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=19.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17140.025 grad(E)=0.545 E(BOND)=544.384 E(ANGL)=201.193 | | E(DIHE)=2217.948 E(IMPR)=58.254 E(VDW )=1423.353 E(ELEC)=-21608.923 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=19.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.568 grad(E)=0.401 E(BOND)=544.578 E(ANGL)=201.278 | | E(DIHE)=2217.911 E(IMPR)=58.175 E(VDW )=1424.075 E(ELEC)=-21610.327 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=19.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.885 grad(E)=0.575 E(BOND)=545.068 E(ANGL)=201.521 | | E(DIHE)=2217.861 E(IMPR)=58.242 E(VDW )=1425.206 E(ELEC)=-21612.493 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=19.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17141.287 grad(E)=1.019 E(BOND)=545.495 E(ANGL)=201.612 | | E(DIHE)=2217.754 E(IMPR)=58.432 E(VDW )=1427.056 E(ELEC)=-21615.339 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17141.447 grad(E)=0.634 E(BOND)=545.294 E(ANGL)=201.548 | | E(DIHE)=2217.789 E(IMPR)=58.162 E(VDW )=1426.408 E(ELEC)=-21614.352 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=19.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17142.108 grad(E)=0.472 E(BOND)=545.291 E(ANGL)=201.334 | | E(DIHE)=2217.683 E(IMPR)=58.159 E(VDW )=1427.620 E(ELEC)=-21615.930 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=19.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17142.130 grad(E)=0.557 E(BOND)=545.323 E(ANGL)=201.308 | | E(DIHE)=2217.661 E(IMPR)=58.221 E(VDW )=1427.885 E(ELEC)=-21616.269 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=19.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17142.701 grad(E)=0.577 E(BOND)=545.382 E(ANGL)=201.135 | | E(DIHE)=2217.653 E(IMPR)=58.274 E(VDW )=1428.999 E(ELEC)=-21617.916 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=19.794 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17142.705 grad(E)=0.627 E(BOND)=545.398 E(ANGL)=201.125 | | E(DIHE)=2217.652 E(IMPR)=58.308 E(VDW )=1429.102 E(ELEC)=-21618.066 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=19.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.282 grad(E)=0.519 E(BOND)=545.796 E(ANGL)=201.167 | | E(DIHE)=2217.706 E(IMPR)=58.174 E(VDW )=1430.300 E(ELEC)=-21620.210 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17143.282 grad(E)=0.521 E(BOND)=545.798 E(ANGL)=201.167 | | E(DIHE)=2217.707 E(IMPR)=58.175 E(VDW )=1430.303 E(ELEC)=-21620.216 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17143.836 grad(E)=0.364 E(BOND)=546.150 E(ANGL)=201.306 | | E(DIHE)=2217.651 E(IMPR)=58.088 E(VDW )=1431.089 E(ELEC)=-21621.906 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=19.814 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17143.935 grad(E)=0.496 E(BOND)=546.452 E(ANGL)=201.441 | | E(DIHE)=2217.621 E(IMPR)=58.148 E(VDW )=1431.597 E(ELEC)=-21622.984 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=19.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.595 grad(E)=0.478 E(BOND)=546.458 E(ANGL)=201.321 | | E(DIHE)=2217.650 E(IMPR)=57.952 E(VDW )=1432.880 E(ELEC)=-21624.690 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=19.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.604 grad(E)=0.536 E(BOND)=546.483 E(ANGL)=201.320 | | E(DIHE)=2217.655 E(IMPR)=57.960 E(VDW )=1433.048 E(ELEC)=-21624.911 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=19.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.912 grad(E)=0.980 E(BOND)=546.246 E(ANGL)=201.091 | | E(DIHE)=2217.726 E(IMPR)=58.022 E(VDW )=1434.403 E(ELEC)=-21626.247 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17145.038 grad(E)=0.608 E(BOND)=546.291 E(ANGL)=201.147 | | E(DIHE)=2217.700 E(IMPR)=57.837 E(VDW )=1433.925 E(ELEC)=-21625.781 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=19.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.560 grad(E)=0.418 E(BOND)=546.139 E(ANGL)=201.019 | | E(DIHE)=2217.707 E(IMPR)=57.692 E(VDW )=1434.714 E(ELEC)=-21626.664 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=19.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17145.582 grad(E)=0.500 E(BOND)=546.128 E(ANGL)=201.004 | | E(DIHE)=2217.710 E(IMPR)=57.716 E(VDW )=1434.914 E(ELEC)=-21626.885 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=19.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.039 grad(E)=0.454 E(BOND)=546.189 E(ANGL)=200.941 | | E(DIHE)=2217.706 E(IMPR)=57.695 E(VDW )=1435.549 E(ELEC)=-21627.961 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=19.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.067 grad(E)=0.577 E(BOND)=546.234 E(ANGL)=200.937 | | E(DIHE)=2217.705 E(IMPR)=57.759 E(VDW )=1435.754 E(ELEC)=-21628.305 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=19.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.477 grad(E)=0.575 E(BOND)=546.402 E(ANGL)=200.900 | | E(DIHE)=2217.714 E(IMPR)=57.778 E(VDW )=1436.619 E(ELEC)=-21629.777 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=19.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17146.487 grad(E)=0.492 E(BOND)=546.367 E(ANGL)=200.898 | | E(DIHE)=2217.712 E(IMPR)=57.733 E(VDW )=1436.502 E(ELEC)=-21629.581 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=19.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.903 grad(E)=0.379 E(BOND)=546.267 E(ANGL)=200.812 | | E(DIHE)=2217.682 E(IMPR)=57.701 E(VDW )=1437.085 E(ELEC)=-21630.351 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=19.959 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.967 grad(E)=0.525 E(BOND)=546.252 E(ANGL)=200.788 | | E(DIHE)=2217.665 E(IMPR)=57.783 E(VDW )=1437.421 E(ELEC)=-21630.790 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=19.973 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.393 grad(E)=0.545 E(BOND)=546.044 E(ANGL)=200.623 | | E(DIHE)=2217.601 E(IMPR)=57.887 E(VDW )=1438.305 E(ELEC)=-21631.796 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=20.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.399 grad(E)=0.489 E(BOND)=546.055 E(ANGL)=200.633 | | E(DIHE)=2217.607 E(IMPR)=57.847 E(VDW )=1438.217 E(ELEC)=-21631.697 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=20.011 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.870 grad(E)=0.374 E(BOND)=545.936 E(ANGL)=200.494 | | E(DIHE)=2217.627 E(IMPR)=57.848 E(VDW )=1438.819 E(ELEC)=-21632.555 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=20.043 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17147.904 grad(E)=0.475 E(BOND)=545.929 E(ANGL)=200.468 | | E(DIHE)=2217.635 E(IMPR)=57.916 E(VDW )=1439.030 E(ELEC)=-21632.852 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=20.054 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17148.376 grad(E)=0.491 E(BOND)=546.086 E(ANGL)=200.578 | | E(DIHE)=2217.650 E(IMPR)=57.790 E(VDW )=1439.753 E(ELEC)=-21634.231 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=20.086 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.377 grad(E)=0.488 E(BOND)=546.085 E(ANGL)=200.577 | | E(DIHE)=2217.650 E(IMPR)=57.789 E(VDW )=1439.749 E(ELEC)=-21634.223 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=20.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17148.733 grad(E)=0.663 E(BOND)=546.286 E(ANGL)=200.661 | | E(DIHE)=2217.562 E(IMPR)=57.784 E(VDW )=1440.462 E(ELEC)=-21635.507 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=20.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17148.756 grad(E)=0.523 E(BOND)=546.227 E(ANGL)=200.632 | | E(DIHE)=2217.579 E(IMPR)=57.726 E(VDW )=1440.320 E(ELEC)=-21635.254 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=20.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.212 grad(E)=0.355 E(BOND)=546.353 E(ANGL)=200.639 | | E(DIHE)=2217.496 E(IMPR)=57.643 E(VDW )=1440.831 E(ELEC)=-21636.211 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=20.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.231 grad(E)=0.423 E(BOND)=546.410 E(ANGL)=200.658 | | E(DIHE)=2217.476 E(IMPR)=57.670 E(VDW )=1440.962 E(ELEC)=-21636.451 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=20.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.667 grad(E)=0.325 E(BOND)=546.339 E(ANGL)=200.488 | | E(DIHE)=2217.465 E(IMPR)=57.651 E(VDW )=1441.244 E(ELEC)=-21636.914 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=20.133 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.744 grad(E)=0.458 E(BOND)=546.365 E(ANGL)=200.423 | | E(DIHE)=2217.461 E(IMPR)=57.713 E(VDW )=1441.428 E(ELEC)=-21637.206 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=20.142 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17149.877 grad(E)=0.918 E(BOND)=546.343 E(ANGL)=200.368 | | E(DIHE)=2217.347 E(IMPR)=58.115 E(VDW )=1441.862 E(ELEC)=-21637.915 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=20.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17150.038 grad(E)=0.490 E(BOND)=546.319 E(ANGL)=200.372 | | E(DIHE)=2217.394 E(IMPR)=57.785 E(VDW )=1441.674 E(ELEC)=-21637.615 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=20.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17150.416 grad(E)=0.352 E(BOND)=546.269 E(ANGL)=200.440 | | E(DIHE)=2217.321 E(IMPR)=57.758 E(VDW )=1441.933 E(ELEC)=-21638.103 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=20.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17150.448 grad(E)=0.450 E(BOND)=546.283 E(ANGL)=200.487 | | E(DIHE)=2217.294 E(IMPR)=57.805 E(VDW )=1442.037 E(ELEC)=-21638.293 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=20.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17150.784 grad(E)=0.514 E(BOND)=546.231 E(ANGL)=200.565 | | E(DIHE)=2217.305 E(IMPR)=57.830 E(VDW )=1442.316 E(ELEC)=-21638.943 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=20.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17150.785 grad(E)=0.499 E(BOND)=546.231 E(ANGL)=200.562 | | E(DIHE)=2217.304 E(IMPR)=57.823 E(VDW )=1442.307 E(ELEC)=-21638.925 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=20.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.148 grad(E)=0.405 E(BOND)=546.147 E(ANGL)=200.594 | | E(DIHE)=2217.365 E(IMPR)=57.729 E(VDW )=1442.566 E(ELEC)=-21639.474 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=20.054 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.151 grad(E)=0.439 E(BOND)=546.147 E(ANGL)=200.601 | | E(DIHE)=2217.371 E(IMPR)=57.738 E(VDW )=1442.590 E(ELEC)=-21639.523 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.465 grad(E)=0.408 E(BOND)=546.023 E(ANGL)=200.611 | | E(DIHE)=2217.391 E(IMPR)=57.664 E(VDW )=1442.758 E(ELEC)=-21639.837 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=20.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.469 grad(E)=0.456 E(BOND)=546.015 E(ANGL)=200.617 | | E(DIHE)=2217.394 E(IMPR)=57.677 E(VDW )=1442.780 E(ELEC)=-21639.876 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=20.028 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.783 grad(E)=0.422 E(BOND)=545.896 E(ANGL)=200.560 | | E(DIHE)=2217.355 E(IMPR)=57.704 E(VDW )=1443.017 E(ELEC)=-21640.219 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=20.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.783 grad(E)=0.417 E(BOND)=545.896 E(ANGL)=200.560 | | E(DIHE)=2217.356 E(IMPR)=57.701 E(VDW )=1443.014 E(ELEC)=-21640.214 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=20.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.135 grad(E)=0.292 E(BOND)=545.900 E(ANGL)=200.549 | | E(DIHE)=2217.376 E(IMPR)=57.673 E(VDW )=1443.277 E(ELEC)=-21640.790 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=19.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.186 grad(E)=0.389 E(BOND)=545.944 E(ANGL)=200.570 | | E(DIHE)=2217.389 E(IMPR)=57.724 E(VDW )=1443.424 E(ELEC)=-21641.104 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=19.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17152.600 grad(E)=0.347 E(BOND)=546.282 E(ANGL)=200.688 | | E(DIHE)=2217.384 E(IMPR)=57.666 E(VDW )=1443.841 E(ELEC)=-21642.289 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.614 grad(E)=0.414 E(BOND)=546.379 E(ANGL)=200.729 | | E(DIHE)=2217.384 E(IMPR)=57.686 E(VDW )=1443.933 E(ELEC)=-21642.546 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=19.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-17152.822 grad(E)=0.733 E(BOND)=546.762 E(ANGL)=200.846 | | E(DIHE)=2217.253 E(IMPR)=57.857 E(VDW )=1444.493 E(ELEC)=-21643.782 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=19.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17152.897 grad(E)=0.464 E(BOND)=546.606 E(ANGL)=200.789 | | E(DIHE)=2217.296 E(IMPR)=57.702 E(VDW )=1444.301 E(ELEC)=-21643.364 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=19.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.212 grad(E)=0.355 E(BOND)=546.704 E(ANGL)=200.734 | | E(DIHE)=2217.205 E(IMPR)=57.689 E(VDW )=1444.677 E(ELEC)=-21643.957 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.216 grad(E)=0.396 E(BOND)=546.725 E(ANGL)=200.733 | | E(DIHE)=2217.193 E(IMPR)=57.708 E(VDW )=1444.725 E(ELEC)=-21644.033 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=19.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.527 grad(E)=0.311 E(BOND)=546.689 E(ANGL)=200.564 | | E(DIHE)=2217.205 E(IMPR)=57.666 E(VDW )=1445.041 E(ELEC)=-21644.429 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=19.908 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17153.568 grad(E)=0.426 E(BOND)=546.701 E(ANGL)=200.496 | | E(DIHE)=2217.212 E(IMPR)=57.708 E(VDW )=1445.208 E(ELEC)=-21644.635 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=19.903 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17153.850 grad(E)=0.522 E(BOND)=546.814 E(ANGL)=200.371 | | E(DIHE)=2217.265 E(IMPR)=57.869 E(VDW )=1445.672 E(ELEC)=-21645.586 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=19.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.862 grad(E)=0.431 E(BOND)=546.783 E(ANGL)=200.383 | | E(DIHE)=2217.255 E(IMPR)=57.806 E(VDW )=1445.594 E(ELEC)=-21645.428 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=19.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.138 grad(E)=0.442 E(BOND)=546.905 E(ANGL)=200.407 | | E(DIHE)=2217.295 E(IMPR)=57.878 E(VDW )=1445.964 E(ELEC)=-21646.302 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=19.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.139 grad(E)=0.417 E(BOND)=546.895 E(ANGL)=200.403 | | E(DIHE)=2217.292 E(IMPR)=57.864 E(VDW )=1445.943 E(ELEC)=-21646.254 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=19.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.385 grad(E)=0.438 E(BOND)=546.884 E(ANGL)=200.501 | | E(DIHE)=2217.323 E(IMPR)=57.909 E(VDW )=1446.201 E(ELEC)=-21646.883 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=19.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.386 grad(E)=0.420 E(BOND)=546.882 E(ANGL)=200.496 | | E(DIHE)=2217.322 E(IMPR)=57.900 E(VDW )=1446.190 E(ELEC)=-21646.857 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.661 grad(E)=0.319 E(BOND)=546.725 E(ANGL)=200.520 | | E(DIHE)=2217.338 E(IMPR)=57.893 E(VDW )=1446.425 E(ELEC)=-21647.222 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.665 grad(E)=0.356 E(BOND)=546.712 E(ANGL)=200.528 | | E(DIHE)=2217.341 E(IMPR)=57.911 E(VDW )=1446.456 E(ELEC)=-21647.270 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.953 grad(E)=0.261 E(BOND)=546.515 E(ANGL)=200.347 | | E(DIHE)=2217.363 E(IMPR)=57.912 E(VDW )=1446.634 E(ELEC)=-21647.393 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=19.883 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.020 grad(E)=0.369 E(BOND)=546.415 E(ANGL)=200.240 | | E(DIHE)=2217.382 E(IMPR)=57.977 E(VDW )=1446.774 E(ELEC)=-21647.485 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=19.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.177 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.227 E(NOE)= 2.583 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.733 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.283 E(NOE)= 4.017 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.694 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.337 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.088 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.170 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.729 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.388 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.158 E(NOE)= 1.249 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.603 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.177 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.227 E(NOE)= 2.583 ========== spectrum 1 restraint 712 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.604 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.733 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.283 E(NOE)= 4.017 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 12 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 12 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.178966E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.664 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.664127 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.271 1.329 -0.058 0.839 250.000 ( 62 C | 63 N ) 1.274 1.329 -0.055 0.753 250.000 ( 89 N | 89 CA ) 1.404 1.458 -0.054 0.723 250.000 ( 89 C | 90 N ) 1.255 1.329 -0.074 1.359 250.000 ( 96 CA | 96 CB ) 1.591 1.540 0.051 0.659 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185318E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 22 N | 22 CA | 22 C ) 105.221 111.140 -5.919 2.668 250.000 ( 45 CZ | 45 OH | 45 HH ) 103.630 109.498 -5.869 0.525 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.899 124.504 -5.604 0.478 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.079 120.002 -5.922 0.534 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.883 120.002 -5.119 0.399 50.000 ( 63 N | 63 CA | 63 C ) 104.869 111.140 -6.271 2.994 250.000 ( 76 HN | 76 N | 76 CA ) 125.145 119.237 5.908 0.532 50.000 ( 75 C | 76 N | 76 HN ) 111.121 119.249 -8.128 1.006 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.924 120.002 -5.078 0.393 50.000 ( 89 HN | 89 N | 89 CA ) 113.340 119.237 -5.897 0.530 50.000 ( 89 C | 90 N | 90 HN ) 114.047 119.249 -5.202 0.412 50.000 ( 91 CB | 91 OG1 | 91 HG1 ) 103.019 109.500 -6.481 0.640 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.016 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01579 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -171.733 180.000 -8.267 2.082 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 173.045 180.000 6.955 1.473 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 170.373 180.000 9.627 2.823 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.022 180.000 6.978 1.483 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.407 180.000 6.593 1.324 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.101 180.000 -8.899 2.412 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.545 180.000 -11.455 3.997 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.644 180.000 6.356 1.231 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.870 180.000 -6.130 1.145 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 170.938 180.000 9.062 2.501 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.853 180.000 5.147 0.807 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.498 180.000 5.502 0.922 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.303 180.000 -5.697 0.989 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -171.715 180.000 -8.285 2.091 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 173.310 180.000 6.690 1.363 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.291 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.29146 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4755 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4755 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 180258 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3583.348 grad(E)=2.565 E(BOND)=49.308 E(ANGL)=160.257 | | E(DIHE)=443.476 E(IMPR)=57.977 E(VDW )=-486.222 E(ELEC)=-3831.822 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=19.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4755 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_4.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= 4755 current= 0 HEAP: maximum use= 2451283 current use= 822672 X-PLOR: total CPU time= 901.1800 s X-PLOR: entry time at 00:04:43 27-Dec-04 X-PLOR: exit time at 00:19:44 27-Dec-04